Gaussian 09 GINC-KIMIK2110 CBGUSER 000005473 EM64L-G09RevD.01 14-Apr-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 294.26309999999984 1 1 AuxInfo=1/0/N:9,22,19,20,18,15,16,17,8,5,6,7,10,11,21,13,14,12,4,3,2,1/E:(3,4)(6,7)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,19.4/rA:46SOON4CCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s4;s2s6;s2s7;s3s8;s12;s1s12;s13;s13;s14;s17;s15;s16;s1s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s3;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29782.inp" -scrdir="/scratch/" chk=000005473.chk nprocshared=8 mem=21GB #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 000005473 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 32 16 16 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 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 14 21 10 11 12 38 5 6 7 9 8 23 24 10 25 26 11 27 28 12 29 30 31 32 33 34 35 36 37 13 14 15 16 17 19 39 20 40 18 41 21 42 22 43 22 44 45 46 1.6802 1.7124 1.4257 1.4257 1.4363 0.9727 1.5321 1.5329 1.5329 1.5274 1.5332 1.0956 1.0964 1.5208 1.0926 1.096 1.5208 1.0963 1.0951 1.5596 1.0928 1.096 1.0916 1.0928 1.0941 1.095 1.0959 1.0947 1.0952 1.5345 1.5468 1.374 1.374 1.3368 1.395 1.0852 1.3948 1.0843 1.4248 1.0816 1.3775 1.0824 1.3947 1.0861 1.395 1.0862 1.0809 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 10 12 5 5 5 6 6 7 4 4 4 8 8 23 4 4 4 10 10 25 4 4 4 11 11 27 5 5 5 12 12 29 4 4 4 31 31 32 2 2 2 6 6 34 2 2 2 7 7 36 3 3 3 8 8 13 12 12 15 1 1 12 13 13 19 13 13 20 14 14 18 17 17 21 15 15 22 16 16 22 1 1 18 19 19 20 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 21 11 38 6 7 9 7 9 9 8 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 6 34 35 34 35 35 7 36 37 36 37 37 8 13 14 13 14 14 15 16 16 12 17 17 19 39 39 20 40 40 18 41 41 21 42 42 22 43 43 22 44 44 18 45 45 20 46 46 89.7999 111.3459 108.2475 108.5228 108.5388 107.3996 109.3028 111.4885 111.4844 111.3851 107.0383 107.5039 111.0619 111.2941 108.3713 110.7131 109.5263 107.0151 108.7611 110.3373 110.4814 110.7207 106.633 108.0055 109.8441 111.945 109.5334 116.5807 110.9857 108.1687 107.4194 106.241 106.9567 109.3364 109.7264 108.79 108.1204 109.3567 111.4849 110.671 107.4501 109.728 109.4444 112.3183 107.0466 110.6618 109.8683 107.217 113.1384 109.0883 106.615 106.8603 110.4461 104.5293 110.4341 114.043 110.2985 118.4377 118.4569 123.1055 117.4782 116.3086 126.2132 118.4459 122.4777 119.0763 118.4418 123.5494 118.008 109.7873 126.6187 123.5938 112.0628 124.5862 123.3509 120.0 120.0023 119.9977 120.0064 120.0292 119.9644 112.0414 120.3452 127.6134 120.0004 120.0048 119.9948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 14 14 11 11 11 10 10 10 38 38 38 6 6 6 7 7 7 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 7 7 7 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 3 3 8 8 14 14 3 3 8 8 13 13 12 12 16 16 12 12 15 15 1 1 12 12 13 13 39 39 13 13 40 40 14 14 41 41 17 17 42 42 15 15 43 43 16 16 44 44 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 14 14 21 21 10 10 10 11 11 11 12 12 12 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 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 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 12 17 18 45 6 34 35 7 36 37 8 13 14 8 23 24 8 23 24 8 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 31 32 33 31 32 33 31 32 33 12 29 30 12 29 30 12 29 30 2 34 35 2 34 35 2 34 35 2 36 37 2 36 37 2 36 37 3 13 14 3 13 14 3 13 14 15 16 15 16 15 16 1 17 1 17 1 17 19 39 19 39 20 40 20 40 18 41 18 41 22 43 22 43 22 44 22 44 21 42 21 42 1 45 1 45 20 46 20 46 19 46 19 46 -179.9728 -0.0153 0.0104 179.9857 -62.5184 178.0384 61.9872 62.5129 -63.1362 -178.6215 55.1699 175.3239 -66.0504 -60.0494 61.5296 177.7801 -178.7384 -57.1594 59.0911 60.604 -177.8169 -61.5665 -169.7547 70.3161 -49.4707 -51.5491 -171.4782 68.7349 72.1573 -47.7719 -167.5588 169.749 50.2903 -67.3569 51.5534 -67.9053 174.4475 -72.1554 168.3859 50.7387 168.0182 -73.5584 48.6495 -73.221 45.2023 167.4102 49.2403 167.6637 -70.1284 177.6161 54.2185 -62.8233 58.4064 -64.9912 177.967 -62.4297 174.1727 57.1309 57.0318 175.2668 -65.9843 177.4181 -64.3469 54.402 -61.2493 56.9857 175.7346 -57.0329 66.7566 -174.7587 60.4753 -175.7352 -57.2505 -177.6111 -53.8216 64.663 58.747 -61.4148 173.7239 -176.0347 63.8036 -61.0578 -61.8444 177.9939 53.1325 175.0565 -4.9778 -66.9595 113.0063 60.0091 -120.0251 -58.772 121.2752 -175.1125 4.9347 59.9539 -119.9988 179.987 0.0956 0.0229 -179.8685 -179.9794 -0.3098 -0.0153 179.6543 0.0155 -179.819 179.9687 0.1342 -0.0162 -179.9722 179.8789 -0.0771 0.0011 179.9246 -179.687 0.2365 -0.0069 -179.9645 179.8336 -0.124 -0.004 -179.9771 179.9542 -0.0189 0.0029 -179.9675 179.9589 -0.0115 0.0048 179.9752 -179.9188 0.0516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 84788 LenC2= 14972 LenP2D= 46768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.35D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00184 0.00234 0.00256 0.00331 0.00509 0.00613 0.00703 0.00706 0.01395 0.01425 0.01671 0.01986 0.02152 0.02157 0.02160 0.02161 0.02169 0.02212 0.02277 0.02293 0.02359 0.02404 0.02520 0.02617 0.03342 0.03370 0.03901 0.04167 0.04338 0.04691 0.04728 0.04844 0.04979 0.05056 0.05178 0.05256 0.05586 0.05668 0.05818 0.06055 0.06074 0.06814 0.07593 0.07688 0.08017 0.08181 0.08309 0.08792 0.09164 0.09461 0.10597 0.11407 0.11740 0.12029 0.12433 0.13208 0.13377 0.14854 0.15106 0.15613 0.15776 0.15983 0.15998 0.15999 0.16004 0.16033 0.16041 0.16070 0.16092 0.16211 0.16994 0.18640 0.19522 0.19729 0.20572 0.21923 0.21981 0.22043 0.22484 0.23182 0.23970 0.25219 0.26098 0.27360 0.28103 0.28505 0.28844 0.29395 0.29407 0.29837 0.30476 0.31252 0.32040 0.33729 0.33847 0.34057 0.34107 0.34136 0.34221 0.34227 0.34245 0.34248 0.34302 0.34359 0.34395 0.34482 0.34578 0.34846 0.35151 0.35264 0.35283 0.35349 0.35450 0.35576 0.35718 0.35883 0.35954 0.38311 0.39808 0.40229 0.40870 0.41311 0.42522 0.43572 0.46515 0.46952 0.47774 0.49531 0.50028 0.52479 0.54132 RFO step: Lambda=-1.31780955D-07. 1 2 3 0.00127049 0.00000120 0.00000000 0.00000073 0.00000002 0.00000002 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 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 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 3.43714 3.38384 2.77038 2.77013 2.82559 1.87357 2.93041 2.91959 2.93263 2.88283 2.90105 2.08484 2.08564 2.90259 2.08267 2.08516 2.90424 2.08403 2.08579 2.95447 2.08479 2.08467 2.07527 2.07657 2.07957 2.08132 2.09856 2.09765 2.08150 2.92340 2.86252 2.68240 2.67448 2.62609 2.66708 2.07337 2.67351 2.06842 2.72432 2.06553 2.61627 2.06380 2.67483 2.06968 2.67001 2.06989 2.05727 2.06932 1.57507 1.92100 1.89602 1.91697 1.86662 1.91945 1.89100 1.94688 1.92099 2.00985 1.85407 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2.68241 2.67451 2.62608 2.66709 2.07338 2.67351 2.06843 2.72435 2.06553 2.61629 2.06379 2.67481 2.06969 2.67002 2.06988 2.05727 2.06933 1.57507 1.92097 1.89610 1.91700 1.86660 1.91944 1.89101 1.94687 1.92099 2.00986 1.85401 1.85958 1.93005 1.90603 1.90049 1.95715 1.88240 1.85091 1.94665 1.91617 1.90751 1.96385 1.85001 1.87267 1.91427 1.95347 1.90586 1.89813 1.95300 1.93732 1.89450 1.86720 1.91115 1.92045 1.91189 1.89371 1.90739 1.91800 1.91233 1.93197 1.84873 1.93139 1.90104 1.95875 1.88786 1.93445 1.92903 1.84969 1.96270 1.89807 1.88544 1.78840 1.93040 1.92008 1.92345 1.93181 1.96227 2.08723 2.11400 2.08141 2.07566 1.92595 2.27609 2.10155 2.09294 2.08810 2.09957 2.08149 2.10198 1.99261 2.15854 2.13204 1.97705 2.15883 2.14731 2.09696 2.09186 2.09422 2.09890 2.08981 2.09445 1.95392 2.07453 2.25455 2.08792 2.09677 2.09842 3.03412 -0.00673 0.01454 3.13746 -1.08127 -3.13937 1.10166 1.06715 -1.12098 3.12358 2.71907 -1.51416 0.66404 -1.06816 1.07452 3.09892 -3.11667 -0.97399 1.05041 1.08088 -3.05963 -1.03522 -2.92265 1.21054 -0.83133 -0.88943 -3.03942 1.20190 1.22772 -0.92228 -2.96415 2.94404 0.85182 -1.18300 0.87852 -1.21371 3.03466 -1.25451 2.93645 0.90163 2.90880 -1.27713 0.80984 -1.24297 0.85428 2.94126 0.85665 2.95390 -1.24231 -2.95880 1.23169 -0.90917 1.22287 -0.86982 -3.01067 -0.86812 -2.96082 1.18152 1.01191 3.03779 -1.15546 3.12529 -1.13202 0.95792 -1.04089 0.98498 3.07492 -0.98503 1.18404 -3.01173 1.06956 -3.04455 -0.95714 -3.09549 -0.92642 1.16099 1.02260 -1.03230 3.06927 -3.13193 1.09636 -1.08526 -1.07113 -3.12602 0.97554 3.06417 -0.11299 -1.25395 1.85207 0.91016 -2.26701 -1.41786 1.59957 2.90137 -0.36439 0.74191 -2.52385 3.10825 -0.07060 0.00156 3.10589 -3.11553 0.04434 -0.00939 -3.13271 -0.00235 3.13840 -3.02808 0.11267 0.00349 3.12666 -3.10095 0.02222 0.01225 -3.12170 3.13534 0.00140 0.01380 -3.12979 -3.12697 0.01264 -0.01871 -3.13921 3.12486 0.00436 -0.00072 3.12758 -3.12386 0.00444 -0.00712 -3.13541 3.12681 -0.00148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000015 0.009791 0.001271 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.545436e-07 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 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 14 21 10 11 12 38 5 6 7 9 8 23 24 10 25 26 11 27 28 12 29 30 31 32 33 34 35 36 37 13 14 15 16 17 19 39 20 40 18 41 21 42 22 43 22 44 45 46 1.8189 1.7906 1.466 1.4659 1.4952 0.9915 1.5507 1.545 1.5519 1.5255 1.5352 1.1033 1.1037 1.536 1.1021 1.1034 1.5369 1.1028 1.1038 1.5634 1.1032 1.1032 1.0982 1.0989 1.1005 1.1014 1.1105 1.11 1.1015 1.547 1.5148 1.4195 1.4153 1.3897 1.4114 1.0972 1.4148 1.0946 1.4416 1.093 1.3845 1.0921 1.4155 1.0952 1.4129 1.0953 1.0887 1.095 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 10 12 5 5 5 6 6 7 4 4 4 8 8 23 4 4 4 10 10 25 4 4 4 11 11 27 5 5 5 12 12 29 4 4 4 31 31 32 2 2 2 6 6 34 2 2 2 7 7 36 3 3 3 8 8 13 12 12 15 1 1 12 13 13 19 13 13 20 14 14 18 17 17 21 15 15 22 16 16 22 1 1 18 19 19 20 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 21 11 38 6 7 9 7 9 9 8 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 6 34 35 34 35 35 7 36 37 36 37 37 8 13 14 13 14 14 15 16 16 12 17 17 19 39 39 20 40 40 18 41 41 21 42 42 22 43 43 22 44 44 18 45 45 20 46 46 90.2447 110.065 108.6339 109.8345 106.9495 109.9762 108.3464 111.5481 110.0649 115.1561 106.2304 106.5473 110.5829 109.2046 108.8891 112.1385 107.8515 106.0514 111.5362 109.7866 109.2906 112.5216 105.9963 107.2956 109.6806 111.9254 109.1972 108.7578 111.9033 110.9979 108.5374 106.9862 109.5012 110.0346 109.5453 108.502 109.2838 109.8916 109.5687 110.6914 105.9218 110.6606 108.9215 112.2324 108.1665 110.8376 110.5226 105.976 112.4562 108.7537 108.0285 102.4685 110.5999 110.0082 110.1999 110.6873 112.4389 119.5927 121.1176 119.2584 118.9332 110.3462 130.4028 120.4081 119.9185 119.6395 120.296 119.2591 120.4363 114.1716 123.6711 122.1573 113.2761 123.6924 123.0314 120.1474 119.8538 119.9904 120.2576 119.7378 120.0031 111.9526 118.8563 129.1811 119.6293 120.1369 120.2295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 21 14 14 11 11 11 10 10 10 38 38 38 6 6 6 7 7 7 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 7 7 7 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 3 3 8 8 14 14 3 3 8 8 13 13 12 12 16 16 12 12 15 15 1 1 12 12 13 13 39 39 13 13 40 40 14 14 41 41 17 17 42 42 15 15 43 43 16 16 44 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 14 14 21 21 10 10 10 11 11 11 12 12 12 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 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 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 12 17 18 45 6 34 35 7 36 37 8 13 14 8 23 24 8 23 24 8 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 31 32 33 31 32 33 31 32 33 12 29 30 12 29 30 12 29 30 2 34 35 2 34 35 2 34 35 2 36 37 2 36 37 2 36 37 3 13 14 3 13 14 3 13 14 15 16 15 16 15 16 1 17 1 17 1 17 19 39 19 39 20 40 20 40 18 41 18 41 22 43 22 43 22 44 22 44 21 42 21 42 1 45 1 45 20 46 20 46 19 46 19 173.8443 -0.3467 0.7908 179.7449 -61.9511 -179.8689 63.1258 61.1408 -64.2312 178.9668 155.7485 -86.8059 38.0022 -61.2035 61.564 177.5552 -178.5736 -55.8061 60.1851 61.9275 -175.305 -59.3138 -167.4568 69.3558 -47.6325 -50.9615 -174.1488 68.8628 70.3416 -52.8457 -169.8341 168.6773 48.8003 -67.785 50.3326 -69.5443 173.8703 -71.881 168.2421 51.6567 166.6681 -73.1684 46.4083 -71.2119 48.9516 168.5282 49.087 169.2505 -71.1729 -169.5432 70.5611 -52.103 70.0455 -49.8502 -172.5143 -49.7561 -169.6519 67.6841 57.9798 174.0495 -66.203 179.0672 -64.8631 54.8844 -59.6399 56.4298 176.1773 -56.4341 67.8436 -172.5532 61.2855 -174.4368 -54.8335 -177.3544 -53.0767 66.5266 58.5886 -59.1417 175.8511 -179.4463 62.8234 -62.1838 -61.374 -179.1043 55.8885 175.6834 -6.3666 -71.7311 106.2188 52.269 -129.781 -81.1678 91.6735 166.3058 -20.8529 42.5764 -144.5823 178.0789 -4.0473 0.0906 177.9644 -178.4993 2.5588 -0.5426 -179.4845 -0.1621 179.7846 -173.4823 6.4645 0.203 179.1439 -177.6767 1.2642 0.7048 -178.8553 179.6341 0.074 0.7859 -179.3139 -179.1617 0.7385 -1.0369 -179.8551 179.0621 0.2439 -0.0454 179.1971 -178.9849 0.2577 -0.4066 -179.6484 179.1523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.26309999999984 AuxInfo=1/0/N:9,22,19,20,18,15,16,17,8,5,6,7,10,11,21,13,14,12,4,3,2,1/E:(3,4)(6,7)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,19.4/rA:46SOON4CCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s4;s2s6;s2s7;s3s8;s12;s1s12;s13;s13;s14;s17;s15;s16;s1s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s3;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.259227 0.000000 3.033383 7.191972 0.000000 6.665549 2.887738 4.395941 0.000000 5.382386 4.217019 2.983472 1.532113 0.000000 6.939054 2.424043 5.214988 1.532927 2.487863 0.000000 7.869480 2.423950 5.325474 1.532867 2.488065 2.500606 0.000000 4.150652 5.181973 2.407240 2.531986 1.533151 2.953912 3.866196 0.000000 6.852729 3.685680 4.630872 1.527405 2.465748 2.529467 2.529356 2.934543 0.000000 8.414583 1.425687 6.661164 2.512292 3.839512 1.520757 2.863655 4.414273 3.118165 0.000000 9.153211 1.425684 6.743072 2.512402 3.839754 2.863855 1.520810 5.034459 3.118189 2.354753 0.000000 2.759338 6.590560 1.436337 3.967232 2.631099 4.383319 5.118230 1.559587 4.393399 5.886913 6.421249 0.000000 3.208195 6.751212 2.440822 4.504117 3.129989 4.682891 5.422210 2.541271 5.340364 6.189082 6.733581 1.534497 0.000000 1.680193 7.703141 2.360165 5.134614 3.999502 5.349639 6.445764 2.605874 5.283200 6.795453 7.639016 1.546793 2.528650 0.000000 3.752808 6.720493 3.708080 4.889684 3.792695 4.622030 5.863704 3.111945 5.833490 6.048218 6.988747 2.500085 1.373957 3.039694 0.000000 3.817641 7.320874 2.696736 5.130605 3.666232 5.530833 5.738269 3.528154 6.053976 6.994036 7.149765 2.500328 1.373950 3.570346 2.416113 0.000000 2.569215 7.748822 3.453496 5.337682 4.522274 5.349423 6.791635 2.993896 5.250766 6.658678 7.799221 2.573451 3.607927 1.336760 3.776197 4.797331 0.000000 2.569102 9.133478 4.458597 6.757866 5.923828 6.728802 8.213753 4.403547 6.596023 7.997461 9.211700 3.764318 4.630113 2.259761 4.706323 5.719525 1.424801 0.000000 4.736303 7.281604 4.816989 5.826984 4.786278 5.453595 6.573092 4.388099 6.951205 6.768062 7.647642 3.781995 2.378998 4.334779 1.394981 2.789879 5.097569 5.888089 0.000000 4.787755 7.838859 4.089572 6.030302 4.686439 6.242202 6.461189 4.692190 7.136975 7.624823 7.794801 3.781943 2.378779 4.721895 2.789694 1.394791 5.893864 6.725398 2.415947 0.000000 1.712391 9.944609 4.364218 7.446674 6.385412 7.540995 8.809896 4.949860 7.412596 8.913156 9.949036 3.900946 4.544753 2.394835 4.757000 5.395121 2.324238 1.377520 5.786708 6.321628 0.000000 5.181870 7.820603 4.968963 6.338817 5.166911 6.208178 6.847393 5.041914 7.534688 7.522212 8.027675 4.281283 2.746786 5.031696 2.415935 2.416099 6.018571 6.797741 1.394700 1.394989 6.492476 0.000000 5.595844 4.224137 3.363692 2.128692 1.095579 2.689697 2.652580 2.181312 3.407106 4.027100 4.003968 2.895802 2.814580 4.359832 3.352265 3.160803 5.029726 6.396589 4.089877 3.934211 6.738352 4.341296 0.000000 5.537947 4.820907 2.723814 2.135379 1.096370 3.429349 2.676416 2.184819 2.672519 4.627837 4.133854 2.929573 3.563715 4.319922 4.503263 3.796592 4.969544 6.311028 5.471212 4.905775 6.651694 5.641580 1.777489 0.000000 6.402715 3.354053 5.066032 2.159487 2.801905 1.092638 3.447226 2.664460 2.674526 2.139019 3.826501 4.078492 4.545906 4.763607 4.377507 5.602237 4.544882 5.871984 5.360682 6.399667 6.796312 6.295407 3.176287 3.783340 0.000000 6.864269 2.701942 5.239223 2.129424 2.589870 1.096032 2.768180 3.140738 3.442499 2.161612 3.279929 4.322879 4.252154 5.390607 4.042982 5.007633 5.564515 6.924484 4.658754 5.516484 7.604228 5.361525 2.327317 3.597605 1.798113 0.000000 7.833225 2.688510 5.357311 2.124552 2.590451 2.755327 1.096340 4.034250 3.440590 3.265466 2.155647 5.089513 5.078570 6.511617 5.454063 5.245866 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0.51104 0.18681 0.51068 0.20140 0.51128 0.21952 0.52021 0.23025 0.52093 0.24017 0.51270 0.22161 0.51108 0.21215 0.50994 0.21462 0.51144 0.20741 0.51830 0.26252 0.51854 0.26545 0.51107 0.20532 0.49485 0.15632 0.52086 0.23039 0.51488 0.18406 0.52078 0.22610 0.51472 0.22367 0.51906 0.23469 0.51891 0.23230 0.50860 0.20687 0.51813 0.23039 -10.8192 4.1815 -1.0546 11.6470 -89.2771 -113.4969 -123.1692 -9.7636 13.0880 0.9607 19.3706 -4.8491 -14.5215 -9.7636 13.0880 0.9607 -130.5757 -53.9799 17.7776 -1.4197 63.0747 -42.3717 -48.2320 -8.1779 8.1710 -1.5477 -6616.4038 -2375.2407 -920.9232 -6.3228 360.6182 -165.5498 36.4383 5.8164 -26.4008 -1502.1042 -1342.7649 -530.1686 91.7212 63.4886 -55.9666 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.26309999999984 AuxInfo=1/0/N:9,22,19,20,18,15,16,17,8,5,6,7,10,11,21,13,14,12,4,3,2,1/E:(3,4)(6,7)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,19.4/rA:46SOON4CCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s4;s2s6;s2s7;s3s8;s12;s1s12;s13;s13;s14;s17;s15;s16;s1s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s3;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.473538 0.000000 3.502554 7.016230 0.000000 6.777144 2.966000 4.116580 0.000000 5.388668 4.288953 2.774252 1.550708 0.000000 7.204328 2.469764 5.156138 1.544980 2.533274 0.000000 7.868316 2.472559 4.945346 1.551880 2.493222 2.510906 0.000000 4.228761 5.338238 2.385272 2.604873 1.535172 3.088164 3.912999 0.000000 7.095676 3.741371 4.293884 1.525527 2.519579 2.538798 2.521908 3.087729 0.000000 8.725870 1.466024 6.554268 2.556319 3.902061 1.535982 2.894481 4.578338 3.143831 0.000000 9.261944 1.465891 6.403416 2.568528 3.881636 2.899722 1.536858 5.151899 3.146417 2.402638 0.000000 2.875525 6.698265 1.495240 3.939921 2.518873 4.560011 4.996864 1.563439 4.405582 6.071111 6.395764 0.000000 3.183991 6.862799 2.501331 4.465218 2.961528 4.934649 5.219265 2.551047 5.334159 6.438888 6.649985 1.546998 0.000000 1.818855 7.851215 2.465815 5.119708 3.866525 5.529246 6.347395 2.532227 5.356542 7.024267 7.662566 1.514782 2.544933 0.000000 3.488135 7.115126 3.824034 5.086232 3.768442 5.137026 5.893386 3.211373 6.098686 6.607759 7.183945 2.564545 1.419462 3.058737 0.000000 4.034362 7.160961 2.814506 4.899868 3.410205 5.604141 5.266318 3.543532 5.832730 7.012930 6.756323 2.580538 1.415273 3.709357 2.445729 0.000000 2.645196 8.145632 3.427635 5.485522 4.526585 5.732193 6.886096 3.028902 5.441695 7.122225 8.047969 2.637146 3.829708 1.389668 4.145792 5.053793 0.000000 2.641352 9.557184 4.538644 6.926545 5.943244 7.123191 8.324320 4.453194 6.834060 8.492787 9.487453 3.853235 4.848477 2.377013 5.008490 6.024085 1.441646 0.000000 4.501939 7.635825 4.955549 5.982957 4.736487 5.952334 6.532171 4.481950 7.166507 7.316322 7.769702 3.867984 2.456590 4.407591 1.411357 2.825596 5.517867 6.268311 0.000000 4.932972 7.687673 4.227609 5.833264 4.463595 6.367576 5.981477 4.730161 6.948937 7.692624 7.385404 3.880283 2.454529 4.881091 2.822809 1.414761 6.229080 7.104530 2.444847 0.000000 1.790649 10.295162 4.654814 7.609359 6.419617 7.893668 8.890772 5.027676 7.677606 9.345435 10.171607 4.029200 4.703106 2.557826 4.834486 5.723497 2.360617 1.384468 5.928232 6.669583 0.000000 5.137742 7.911659 5.121542 6.318973 5.034114 6.524218 6.575511 5.115984 7.548245 7.832443 7.866775 4.387225 2.840708 5.168769 2.449909 2.452004 6.428313 7.215263 1.415457 1.412907 6.764734 0.000000 5.567044 4.252431 3.317203 2.139675 1.103252 2.729132 2.627021 2.182839 3.445358 4.066205 4.000440 2.845898 2.676948 4.247160 3.276833 2.958893 5.083855 6.446426 3.986327 3.736822 6.773388 4.188007 0.000000 5.447970 4.881636 2.286742 2.144218 1.103673 3.465883 2.670549 2.165530 2.705678 4.678965 4.156201 2.654978 3.172850 4.064170 4.281796 3.273211 4.822484 6.189738 5.212972 4.428683 6.567978 5.278284 1.795450 0.000000 6.743494 3.433345 5.067146 2.155347 2.820027 1.102099 3.459427 2.789819 2.699011 2.194694 3.891420 4.316470 4.897565 5.017222 5.007783 5.802712 4.997351 6.335184 5.981494 6.667965 7.217429 6.747955 3.197027 3.798224 0.000000 7.058079 2.722549 5.254981 2.132421 2.610372 1.103418 2.763416 3.223416 3.451032 2.173531 3.293120 4.496260 4.521124 5.530356 4.530040 5.135452 5.918930 7.278075 5.150612 5.698043 7.901762 5.705039 2.345277 3.619387 1.798788 0.000000 7.739448 2.737100 5.034792 2.137245 2.564921 2.770036 1.102822 4.029409 3.436866 3.304452 2.172497 4.939483 4.828765 6.356352 5.382752 4.748391 7.056629 8.472559 5.819025 5.246888 8.909289 5.759565 2.218182 2.841592 3.771076 2.564003 0.000000 7.900256 3.439622 4.685889 2.155246 2.750919 3.454520 1.103751 4.189590 2.658314 3.881003 2.201590 5.066386 5.372968 6.451516 6.266376 5.233631 7.046178 8.461054 6.936856 6.028881 8.969630 6.834105 3.045354 2.461755 4.275060 3.764577 1.798608 0.000000 4.410639 5.282883 3.359148 2.975287 2.199419 2.877654 4.326881 1.103222 3.634020 4.374554 5.400130 2.181321 2.794489 2.778129 2.931178 3.984823 3.096397 4.443982 4.169728 4.971506 5.073790 5.050052 2.490261 3.093218 2.375157 2.847542 4.327658 4.834383 0.000000 4.498757 5.618697 2.578058 2.821573 2.188017 3.388384 4.247537 1.103160 2.717775 4.725571 5.357560 2.160794 3.484244 2.702750 4.192314 4.440669 2.758090 4.182009 5.519356 5.714650 4.977936 6.170137 3.100223 2.567493 2.903978 3.834507 4.620123 4.417587 1.801837 0.000000 8.189042 3.370984 5.355407 2.163591 3.468004 2.875998 2.672946 4.145063 1.098185 2.905611 2.732870 5.496170 6.366071 6.438887 7.081082 6.805779 6.455626 7.827194 8.086499 7.854489 8.726099 8.440504 4.265160 3.637177 3.167068 3.870670 3.720345 2.836038 4.584080 3.771734 0.000000 6.707182 4.351059 4.319841 2.157872 2.862333 2.690250 3.470838 2.856298 1.098872 3.409692 4.042562 4.236603 5.345112 4.909225 5.997358 6.078267 4.744669 6.087888 7.181813 7.256059 7.061034 7.745804 3.838819 3.222895 2.384271 3.652514 4.269891 3.713145 3.257567 2.211862 1.791813 0.000000 6.875413 4.561064 3.768691 2.145632 2.626288 3.472414 2.833116 3.234030 1.100463 4.165378 3.689020 4.246742 5.247665 5.239628 6.226598 5.579620 5.429155 6.783251 7.310189 6.774520 7.528877 7.554431 3.627270 2.350412 3.652887 4.242253 3.721974 2.528118 4.044075 2.803173 1.799833 1.796830 0.000000 9.155357 2.061107 7.314507 3.496680 4.672406 2.160889 3.873352 5.173071 4.140985 1.101386 3.330493 6.649955 6.917054 7.493637 6.866864 7.581580 7.530048 8.838098 7.487275 8.155854 9.706010 8.111889 4.699160 5.559661 2.551169 2.470815 4.088901 4.910961 4.747628 5.379017 3.935277 4.232517 5.191991 0.000000 9.087965 2.128685 6.810824 2.891520 4.354762 2.209805 3.335191 4.916824 2.902133 1.110508 2.693580 6.456948 7.046900 7.316702 7.324869 7.661167 7.253819 8.601078 8.159490 8.471012 9.562590 8.700723 4.754813 5.011256 2.543286 3.113192 4.014046 4.131450 4.818467 4.812724 2.379859 3.071194 3.948674 1.791355 0.000000 9.643948 2.126477 6.677667 2.920208 4.352576 3.359066 2.212999 5.495323 2.925253 2.700463 1.110028 6.794080 7.264292 7.975857 7.885126 7.430804 8.221217 9.644317 8.598127 8.192618 10.424320 8.744198 4.710194 4.521797 4.167220 4.020257 3.112973 2.543598 5.820241 5.479493 2.174900 3.808093 3.438394 3.680142 2.514488 0.000000 10.004861 2.061778 7.071670 3.505029 4.632699 3.870578 2.159558 6.016792 4.142406 3.331016 1.101484 7.140880 7.237535 8.487018 7.781147 7.157092 8.977414 10.418912 8.217400 7.638633 11.026859 8.152844 4.588588 4.785788 4.913269 4.063283 2.457024 2.567074 6.291577 6.305063 3.719836 5.096099 4.530578 4.112500 3.680808 1.789481 0.000000 3.049051 8.007443 0.991451 5.104448 3.757416 6.120633 5.911836 3.232481 5.203169 7.531116 7.376282 2.041094 2.894863 2.496303 4.175568 3.103216 3.478489 4.324425 5.256807 4.452877 4.220003 5.373803 4.230620 3.242829 5.971836 6.197969 5.977953 5.592560 4.114650 3.338939 6.256587 5.164663 4.611125 8.274462 7.767434 7.629117 8.021622 0.000000 3.399829 7.223352 4.207469 5.228970 4.062607 5.055775 6.247770 3.173934 6.127076 6.513435 7.435996 2.760125 2.184548 2.826505 1.097182 3.441352 3.613095 4.403126 2.174246 3.919496 4.387695 3.441142 3.742552 4.727307 4.709224 4.530423 5.849525 6.715241 2.603506 4.021668 7.098893 5.840240 6.373599 6.666197 7.172144 8.069244 8.140477 4.558146 0.000000 4.350969 7.276098 2.394789 4.875302 3.428007 5.846191 5.129000 3.730128 5.622631 7.200796 6.657832 2.774903 2.171485 3.973378 3.435291 1.094562 5.276932 6.269018 3.920115 2.183699 6.000153 3.445618 3.211231 2.939892 6.096149 5.536302 4.746661 4.869869 4.423779 4.451883 6.576882 5.963707 5.176278 7.898682 7.745072 7.234897 7.022335 2.626037 4.342805 0.000000 3.707443 7.520001 3.715322 4.959217 4.279808 5.118867 6.444600 2.803897 4.743588 6.401592 7.468135 2.989690 4.309580 2.193213 4.635399 5.545053 1.093032 2.224961 6.034839 6.760348 3.381511 6.971673 4.971995 4.669189 4.287993 5.469989 6.744361 6.661212 2.822822 2.243626 5.685383 3.915269 4.853105 6.807295 6.420205 7.546223 8.458668 3.981965 4.051833 5.724059 0.000000 3.695364 10.107051 5.472617 7.566430 6.735581 7.670722 9.024972 5.225619 7.332890 8.947689 10.092240 4.828262 5.883351 3.403391 5.981189 7.088286 2.240055 1.092114 7.237326 8.174814 2.181247 8.245607 7.302857 7.019315 6.788060 7.912840 9.250047 9.188052 5.147289 4.807309 8.256696 6.478934 7.335795 9.242456 8.959409 10.168763 11.071064 5.281535 5.279223 7.319380 2.629319 0.000000 5.100365 8.092333 5.939658 6.688957 5.564729 6.432696 7.271069 5.226446 7.902333 7.722783 8.397717 4.738644 3.447050 5.085576 2.174943 3.920762 6.047990 6.681804 1.095230 3.438182 6.343456 2.180102 4.796908 6.155725 6.400192 5.566003 6.531329 7.781846 4.720519 6.239274 8.785059 7.848492 8.151018 7.742393 8.605816 9.253573 8.849540 6.233838 2.499242 5.015241 6.547286 7.575314 0.000000 5.766362 8.176499 4.836492 6.447436 5.146286 7.102149 6.370884 5.600399 7.546946 8.345007 7.754292 4.755826 3.444069 5.803316 3.918072 2.176846 7.170965 8.032665 3.438790 1.095337 7.539776 2.178032 4.423520 4.943145 7.507751 6.442651 5.601489 6.293032 5.940900 6.542961 8.400312 7.967020 7.280136 8.859541 9.122716 8.572169 7.871517 4.998539 5.014606 2.512579 7.704242 9.114079 4.345279 0.000000 2.504639 11.371371 5.615023 8.694367 7.483892 8.965312 9.961835 6.108118 8.756567 10.416311 11.254556 5.055105 5.602518 3.617438 5.653139 6.537793 3.417729 2.237490 6.615034 7.380784 1.088658 7.421577 7.801605 7.604812 8.277353 8.946690 9.956385 10.024188 6.130520 6.062448 9.802426 8.130145 8.584730 10.750715 10.635381 11.511135 12.100846 5.077201 5.216217 6.818723 4.394690 2.668530 6.949388 8.207164 0.000000 6.075356 8.545958 6.183645 7.213596 6.008143 7.348454 7.336569 6.172265 8.507069 8.570959 8.552853 5.482252 3.935702 6.229213 3.442137 3.444958 7.475557 8.204984 2.181517 2.180211 7.688132 1.095038 5.090019 6.251346 7.631567 6.451610 6.433431 7.615393 6.055631 7.239377 9.354419 8.746431 8.534579 8.785265 9.497096 9.489752 8.738937 6.408180 4.344496 4.352123 8.030366 9.225367 2.512700 2.511941 8.271642 0.000000 0.3900409 0.1512949 0.1248616 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 263 264 267 268 268 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 84788 LenC2= 14900 LenP2D= 46319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.75D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 262 262 264 264 265 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1301.53776340080 -1301.62605608667 -0.088292685868 -1301.94586971867 -0.319813632008 -1301.95702265375 -0.011152935073 -1301.97736616998 -0.020343516237 -1301.97876403151 -0.001397861528 -1301.97885965155 -0.000095620040 -1301.97887709241 -0.000017440860 -1301.97885747874 0.000019613673 -1301.97885703959 0.000000439146 -1301.97885793370 -0.000000894106 -1301.97885807883 -0.000000145132 -1301.97885811319 -0.000000034361 -1301.97885811473 -0.000000001542 -1301.97885811486 -0.000000000126 -1301.97885811495 -0.000000000087 -1301.97885811 16 1.297981105094e+03 -7.057297121280e+03 2.443108839955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510513. IVT= 251034 IEndB= 251034 NGot= 2818572288 MDV= 2087688604 LenX= 2087688604 LenY= 2087611987 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.25660090e+00 1.64511743e+00 -4.14902951e-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 16 8 8 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 0.044487394 -0.035290294 -0.031630392 -0.016426135 -0.020405151 0.013768645 -0.004643796 -0.027059251 -0.028315020 0.012227728 0.007552966 -0.002424683 0.014472930 -0.005741196 0.002811514 -0.006670434 0.003396820 0.003729090 0.000032779 0.002278393 -0.001133921 0.007534488 0.008801843 0.004888686 -0.010317299 -0.001787405 0.003525191 0.004033049 0.004251576 0.008372854 -0.006135507 -0.003275698 -0.012184281 0.006176595 0.008368975 0.013631329 -0.008846013 0.045936962 -0.026274138 -0.085787906 -0.047697356 -0.015786244 -0.001861211 -0.007908028 0.025097992 0.002313821 -0.023280954 -0.019105698 0.001429107 0.035987835 0.026654379 0.006604742 0.014753145 0.009886364 -0.000868809 -0.002078365 0.014403374 0.001851293 -0.011857352 -0.005976916 0.021939407 0.027017993 0.017976241 0.002312170 -0.014009788 0.002727590 0.000872757 -0.005571399 0.001373288 0.000403949 0.000119135 -0.004948398 0.005468421 0.001581619 0.000242657 0.002139407 -0.003664196 0.000386556 0.001444955 -0.003855069 0.000517175 0.000966384 0.000829569 -0.005424932 -0.000204063 -0.001907447 0.006439179 0.001711101 0.008009035 -0.000698097 -0.004919259 0.001712294 -0.000316866 0.003035646 0.001457142 0.000356318 0.002127891 0.000834102 -0.003228185 0.000061588 -0.002357891 0.003981639 -0.000156822 0.011199120 -0.000847967 -0.001927011 0.010364459 -0.004635694 -0.002264688 -0.003908910 -0.001051031 0.002521778 0.015732008 -0.006412157 0.001220135 0.007493335 0.003375483 0.000121305 0.008237857 -0.003803263 -0.005724763 0.001394201 0.002292576 0.001541119 0.005133323 0.003474227 0.000636939 -0.001628303 0.006190220 0.001209116 -0.004606704 -0.003996594 0.004517726 0.001287736 0.000006503 0.001337995 -0.005840685 0.002085407 0.085787906 0.014305102 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1302.02168047630 -1302.02173913170 -0.000058655403 -1302.02173789292 0.000001238786 -1302.02172258992 0.000015302996 -1302.02172079648 0.000001793445 -1302.02172327333 -0.000002476854 -1302.02172330276 -0.000000029434 -1302.02172330707 -0.000000004305 -1302.02172330879 -0.000000001720 -1302.02172330881 -0.000000000022 -1302.02172330880 0.000000000010 -1302.02172331 11 1.296372946369e+03 -6.990689930200e+03 2.411050515425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510513. IVT= 251034 IEndB= 251034 NGot= 2818572288 MDV= 2087688604 LenX= 2087688604 LenY= 2087611987 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.212032 -18.907940 -18.873961 -14.275954 -10.102974 -10.102669 -10.097576 -10.094741 -10.094074 -10.093947 -10.088605 -10.042434 -10.036206 -10.021965 -10.016197 -10.011729 -10.004007 -10.003208 -10.000817 -10.000179 -9.999795 -9.998473 -7.813392 -5.835234 -5.830306 -5.825257 -1.095241 -1.064356 -1.042987 -0.903544 -0.879425 -0.870424 -0.860214 -0.837471 -0.812789 -0.777256 -0.770162 -0.766792 -0.760703 -0.759659 -0.721224 -0.680490 -0.675792 -0.644937 -0.634466 -0.628420 -0.614794 -0.605482 -0.598670 -0.591508 -0.585029 -0.579030 -0.570435 -0.562846 -0.554769 -0.533568 -0.524081 -0.521379 -0.512579 -0.509030 -0.507157 -0.500023 -0.495882 -0.487334 -0.484612 -0.481701 -0.474570 -0.467686 -0.464394 -0.453169 -0.447943 -0.434652 -0.432227 -0.417484 -0.411503 -0.406263 -0.400684 -0.395716 -0.390231 -0.354012 -0.342433 -0.326324 -0.322090 -0.318826 -0.303518 -0.153982 -0.140031 -0.136237 -0.131070 -0.092961 -0.090529 -0.086721 -0.082304 -0.078098 -0.072474 -0.067246 -0.052089 -0.048871 -0.036508 -0.034803 -0.028995 -0.028433 -0.024354 -0.010803 -0.002521 0.002475 0.004782 0.009088 0.017864 0.020881 0.023594 0.026770 0.031687 0.040300 0.043995 0.046420 0.052084 0.056630 0.058248 0.062052 0.064846 0.070815 0.077615 0.082173 0.087965 0.093355 0.102322 0.113927 0.124513 0.130393 0.135179 0.145142 0.150724 0.152515 0.158430 0.164239 0.170179 0.173776 0.177731 0.181722 0.184627 0.186302 0.197203 0.200762 0.202152 0.202642 0.213027 0.214376 0.221769 0.234003 0.242880 0.245827 0.248016 0.258068 0.260889 0.269316 0.277483 0.278791 0.286338 0.290913 0.295450 0.299588 0.304819 0.307264 0.314776 0.317466 0.328115 0.332022 0.342028 0.345484 0.350542 0.355089 0.367197 0.374299 0.386277 0.396458 0.405210 0.418287 0.421616 0.424852 0.449481 0.475156 0.494492 0.506680 0.516213 0.525227 0.527680 0.536238 0.540428 0.543059 0.557164 0.562976 0.573462 0.594687 0.625393 0.631774 0.640415 0.666455 0.687370 0.721524 0.730482 0.742076 0.750334 0.762942 0.775743 0.788482 0.789679 0.798945 0.811694 0.814709 0.823849 0.825159 0.840600 0.848774 0.854499 0.875993 0.886288 0.898526 0.914130 0.917378 0.922366 0.929079 0.953154 0.965325 0.980069 0.986555 0.994083 1.002885 1.014515 1.037103 1.048055 1.055424 1.068555 1.082012 1.095809 1.098083 1.106800 1.152923 1.178635 1.191553 1.234381 1.256611 1.268953 1.288058 1.339589 1.357902 1.411644 1.469650 1.567676 1.678797 5.025645 5.034829 5.166280 7.372949 22.219536 22.298027 22.333778 22.393015 22.401498 22.407282 22.445507 22.456913 22.464284 22.471465 22.486990 22.515976 22.532483 22.566374 22.590736 22.611931 22.648639 22.684512 31.320739 41.373993 41.454435 191.637410 121.095872 29.117718 29.117404 22.049826 15.956406 15.956384 15.959634 15.955708 15.957786 15.957725 15.956295 15.955163 15.954003 15.955271 15.954095 15.954712 15.955825 15.954353 15.954507 15.955641 15.955676 15.956038 18.392343 17.454314 17.460728 17.469997 2.103599 2.125041 2.457849 1.707733 1.534541 1.484675 1.503766 1.514690 1.585160 1.657558 1.606941 1.888545 1.724017 1.552006 1.634525 1.582158 1.393074 1.418947 1.318493 1.416357 1.362670 1.377697 1.402375 1.482801 1.451852 1.178845 1.176583 1.212657 1.161492 1.230967 1.285020 1.177074 1.342202 1.320878 1.408659 1.343262 1.375871 1.447161 1.258994 1.440064 1.319651 1.194513 1.424413 1.343768 1.262080 1.484718 1.384143 1.134450 1.800642 2.121915 1.575438 1.621239 1.658917 2.277300 2.213899 1.366358 1.199014 1.427944 1.365848 1.730611 1.434037 1.552858 1.783597 1.995229 1.763119 1.625871 1.506656 1.789325 1.531620 1.600551 1.752118 1.508652 1.219066 1.478397 1.671257 1.585216 1.351278 1.367443 1.687694 1.400448 1.293421 1.354466 1.503685 1.572600 1.723631 1.324044 1.455061 1.560891 1.205130 1.361976 1.293858 1.389118 1.289895 1.385255 1.398483 1.406449 1.379126 1.472757 1.528360 1.551565 1.781060 1.203460 1.558592 1.533774 1.540742 1.267403 1.400026 1.783289 1.456015 1.516432 1.435054 1.757187 1.364446 1.582841 1.610712 1.774310 1.593184 1.562935 1.781453 1.667193 1.503847 1.512594 1.888946 1.636652 1.479480 1.760788 1.794541 1.703420 1.968042 1.680870 1.712310 1.571236 1.542339 1.594447 1.679126 1.733035 1.780574 1.892891 1.874907 1.934602 1.850330 1.666595 2.295910 1.989457 1.655532 1.853081 2.289909 1.998533 2.215578 2.023769 2.519596 1.925974 1.913465 1.996386 2.132766 2.233056 2.223866 2.018192 2.394473 3.010485 2.602986 2.223417 2.813663 2.344952 1.978111 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0.000012422 -0.000026720 0.000015108 0.000014476 0.000000556 -0.000021947 -0.000009104 -0.000000130 0.000006337 -0.000002548 0.000017518 0.000000415 0.000001417 -0.000006147 -0.000000495 -0.000003227 0.000003316 -0.000003992 0.000002049 0.000001326 -0.000003582 0.000022187 0.000000108 0.000004439 -0.000000700 0.000005246 294.26309999999984 AuxInfo=1/0/N:9,22,19,20,18,15,16,17,8,5,6,7,10,11,21,13,14,12,4,3,2,1/E:(3,4)(6,7)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,19.4/rA:46SOON4CCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s4;s2s6;s2s7;s3s8;s12;s1s12;s13;s13;s14;s17;s15;s16;s1s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s3;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000005473 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H24NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.26309999999984 1 1 AuxInfo=1/0/N:9,22,19,20,18,15,16,17,8,5,6,7,10,11,21,13,14,12,4,3,2,1/E:(3,4)(6,7)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,19.4/rA:46SOON4CCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s4;s2s6;s2s7;s3s8;s12;s1s12;s13;s13;s14;s17;s15;s16;s1s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s3;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32345.inp" -scrdir="/scratch/" chk=000005473-Freq.chk nprocshared=12 mem=21GB #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 000005473 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 32 16 16 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 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000148 0.000049 0.087834 0.022730 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.035172e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1981.2447568390 276 636 276 85 85 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 46 46 46 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 0 294.26309999999984 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3.146417 2.402638 0.000000 2.875525 6.698265 1.495240 3.939922 2.518872 4.560011 4.996864 1.563438 4.405582 6.071110 6.395763 0.000000 3.183991 6.862799 2.501331 4.465218 2.961528 4.934649 5.219265 2.551047 5.334159 6.438888 6.649985 1.546999 0.000000 1.818854 7.851216 2.465814 5.119708 3.866525 5.529247 6.347395 2.532227 5.356542 7.024267 7.662566 1.514783 2.544934 0.000000 3.488135 7.115127 3.824034 5.086232 3.768442 5.137026 5.893387 3.211373 6.098686 6.607758 7.183945 2.564545 1.419463 3.058737 0.000000 4.034363 7.160961 2.814506 4.899868 3.410205 5.604141 5.266318 3.543531 5.832730 7.012930 6.756323 2.580538 1.415273 3.709358 2.445730 0.000000 2.645195 8.145632 3.427636 5.485523 4.526585 5.732194 6.886096 3.028902 5.441696 7.122225 8.047969 2.637147 3.829709 1.389668 4.145792 5.053793 0.000000 2.641351 9.557185 4.538644 6.926546 5.943244 7.123191 8.324321 4.453194 6.834060 8.492786 9.487453 3.853235 4.848477 2.377013 5.008490 6.024085 1.441646 0.000000 4.501939 7.635825 4.955549 5.982957 4.736487 5.952335 6.532172 4.481950 7.166508 7.316322 7.769702 3.867984 2.456590 4.407592 1.411357 2.825597 5.517867 6.268311 0.000000 4.932972 7.687672 4.227608 5.833264 4.463595 6.367575 5.981477 4.730160 6.948936 7.692623 7.385403 3.880283 2.454528 4.881091 2.822808 1.414761 6.229080 7.104529 2.444847 0.000000 1.790648 10.295162 4.654814 7.609359 6.419616 7.893668 8.890772 5.027675 7.677606 9.345435 10.171606 4.029199 4.703106 2.557825 4.834486 5.723497 2.360617 1.384467 5.928231 6.669583 0.000000 5.137742 7.911659 5.121542 6.318973 5.034114 6.524218 6.575511 5.115984 7.548244 7.832442 7.866774 4.387225 2.840707 5.168769 2.449909 2.452004 6.428313 7.215263 1.415457 1.412906 6.764734 0.000000 5.567043 4.252432 3.317203 2.139675 1.103252 2.729132 2.627022 2.182838 3.445359 4.066206 4.000441 2.845898 2.676948 4.247160 3.276833 2.958893 5.083855 6.446426 3.986327 3.736821 6.773387 4.188007 0.000000 5.447971 4.881636 2.286743 2.144218 1.103673 3.465884 2.670549 2.165530 2.705678 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4.236603 5.345113 4.909225 5.997358 6.078267 4.744669 6.087889 7.181813 7.256058 7.061034 7.745804 3.838819 3.222895 2.384271 3.652515 4.269891 3.713145 3.257568 2.211863 1.791813 0.000000 6.875413 4.561064 3.768692 2.145632 2.626288 3.472414 2.833116 3.234031 1.100463 4.165377 3.689020 4.246742 5.247665 5.239628 6.226598 5.579619 5.429155 6.783252 7.310189 6.774519 7.528877 7.554430 3.627269 2.350411 3.652887 4.242254 3.721974 2.528118 4.044075 2.803173 1.799833 1.796829 0.000000 9.155356 2.061108 7.314507 3.496679 4.672406 2.160888 3.873352 5.173071 4.140984 1.101386 3.330493 6.649955 6.917053 7.493637 6.866864 7.581580 7.530048 8.838098 7.487275 8.155853 9.706009 8.111889 4.699160 5.559661 2.551168 2.470815 4.088901 4.910961 4.747628 5.379017 3.935277 4.232517 5.191991 0.000000 9.087964 2.128685 6.810824 2.891519 4.354762 2.209805 3.335190 4.916824 2.902133 1.110508 2.693580 6.456948 7.046899 7.316702 7.324869 7.661167 7.253818 8.601078 8.159490 8.471011 9.562589 8.700723 4.754813 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6.760348 3.381511 6.971673 4.971995 4.669189 4.287993 5.469989 6.744361 6.661213 2.822822 2.243626 5.685383 3.915269 4.853106 6.807295 6.420205 7.546223 8.458668 3.981965 4.051833 5.724059 0.000000 3.695363 10.107051 5.472617 7.566430 6.735581 7.670722 9.024972 5.225619 7.332890 8.947688 10.092239 4.828262 5.883352 3.403390 5.981189 7.088286 2.240054 1.092114 7.237326 8.174813 2.181247 8.245607 7.302857 7.019315 6.788061 7.912840 9.250047 9.188052 5.147289 4.807309 8.256696 6.478934 7.335795 9.242456 8.959409 10.168763 11.071063 5.281534 5.279223 7.319379 2.629319 0.000000 5.100364 8.092334 5.939657 6.688957 5.564730 6.432697 7.271070 5.226445 7.902333 7.722783 8.397717 4.738644 3.447050 5.085577 2.174943 3.920762 6.047990 6.681804 1.095230 3.438182 6.343455 2.180103 4.796908 6.155726 6.400192 5.566003 6.531330 7.781846 4.720519 6.239274 8.785060 7.848492 8.151018 7.742393 8.605816 9.253574 8.849540 6.233838 2.499242 5.015241 6.547286 7.575314 0.000000 5.766362 8.176499 4.836492 6.447436 5.146287 7.102150 6.370885 5.600399 7.546947 8.345008 7.754292 4.755827 3.444069 5.803317 3.918072 2.176846 7.170966 8.032666 3.438791 1.095338 7.539775 2.178032 4.423520 4.943145 7.507752 6.442651 5.601490 6.293033 5.940901 6.542961 8.400313 7.967020 7.280136 8.859541 9.122716 8.572169 7.871518 4.998539 5.014607 2.512580 7.704243 9.114080 4.345280 0.000000 2.504639 11.371372 5.615024 8.694368 7.483892 8.965313 9.961836 6.108118 8.756567 10.416311 11.254556 5.055105 5.602519 3.617438 5.653140 6.537793 3.417729 2.237490 6.615034 7.380784 1.088659 7.421577 7.801605 7.604813 8.277354 8.946691 9.956385 10.024189 6.130520 6.062449 9.802427 8.130146 8.584731 10.750715 10.635382 11.511135 12.100846 5.077202 5.216217 6.818722 4.394690 2.668531 6.949388 8.207164 0.000000 6.075356 8.545958 6.183645 7.213596 6.008144 7.348455 7.336570 6.172265 8.507069 8.570959 8.552853 5.482252 3.935701 6.229213 3.442137 3.444958 7.475557 8.204984 2.181517 2.180212 7.688132 1.095039 5.090019 6.251346 7.631568 6.451610 6.433431 7.615393 6.055632 7.239376 9.354419 8.746431 8.534578 8.785266 9.497096 9.489753 8.738938 6.408180 4.344496 4.352123 8.030366 9.225367 2.512701 2.511941 8.271642 0.000000 C18H24NO2S(1+) 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 0 294.26309999999984 AuxInfo=1/0/N:9,22,19,20,18,15,16,17,8,5,6,7,10,11,21,13,14,12,4,3,2,1/E:(3,4)(6,7)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,19.4/rA:46SOON4CCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s4;s2s6;s2s7;s3s8;s12;s1s12;s13;s13;s14;s17;s15;s16;s1s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s3;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3900409 0.1512949 0.1248616 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= 84788 LenC2= 14900 LenP2D= 46319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.75D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 266 266 267 267 267 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1301.60932064398 -1301.65674549651 -0.047424852530 -1301.97585915990 -0.319113663386 -1301.98974916021 -0.013890000312 -1302.01714883190 -0.027399671691 -1302.02104541326 -0.003896581362 -1302.02136895086 -0.000323537599 -1302.02140522021 -0.000036269347 -1302.02140900776 -0.000003787547 -1302.02170920211 -0.000300194351 -1302.02170963220 -0.000000430092 -1302.02170957462 0.000000057575 -1302.02170974774 -0.000000173111 -1302.02170976201 -0.000000014275 -1302.02170976318 -0.000000001171 -1302.02170976327 -0.000000000087 -1302.02170976333 -0.000000000066 -1302.02170976 17 1.296373020722e+03 -6.990690375367e+03 2.411050888043e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741512077. IVT= 252598 IEndB= 252598 NGot= 2818572288 MDV= 2087687040 LenX= 2087687040 LenY= 2087610423 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 2818571548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741272985. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 3.81D+02 9.46D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 8.99D+01 2.68D+00. 138 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 4.84D-01 6.93D-02. 138 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 1.96D-04 1.69D-03. 81 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 2.18D-08 1.82D-05. 7 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 2.28D-12 1.30D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 9.72D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 643 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.703 -7.775 232.428 -10.880 12.993 173.421 350.958 -0.291 436.865 -25.512 41.427 346.738 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4565.300S 2017-04-14T04:09:49.000+02:00 -88.21202 -18.90794 -18.87396 -14.27596 -10.10298 -10.10267 -10.09757 -10.09474 -10.09408 -10.09395 -10.08861 -10.04243 -10.03620 -10.02196 -10.01618 -10.01172 -10.00400 -10.00320 -10.00081 -10.00017 -9.99979 -9.99847 -7.81339 -5.83523 -5.83030 -5.82525 -1.09524 -1.06436 -1.04299 -0.90354 -0.87942 -0.87042 -0.86021 -0.83747 -0.81278 -0.77725 -0.77016 -0.76679 -0.76070 -0.75966 -0.72122 -0.68049 -0.67579 -0.64494 -0.63447 -0.62842 -0.61479 -0.60548 -0.59867 -0.59151 -0.58503 -0.57903 -0.57043 -0.56284 -0.55477 -0.53357 -0.52408 -0.52138 -0.51258 -0.50902 -0.50715 -0.50002 -0.49588 -0.48733 -0.48461 -0.48170 -0.47457 -0.46768 -0.46439 -0.45317 -0.44794 -0.43465 -0.43222 -0.41748 -0.41150 -0.40626 -0.40068 -0.39571 -0.39023 -0.35401 -0.34243 -0.32632 -0.32209 -0.31882 -0.30352 -0.15398 -0.14003 -0.13624 -0.13107 -0.09295 -0.09053 -0.08673 -0.08231 -0.07810 -0.07247 -0.06725 -0.05209 -0.04887 -0.03651 -0.03480 -0.02899 -0.02843 -0.02436 -0.01080 -0.00252 0.00248 0.00478 0.00909 0.01786 0.02088 0.02360 0.02677 0.03169 0.04030 0.04400 0.04642 0.05208 0.05663 0.05825 0.06205 0.06485 0.07081 0.07762 0.08218 0.08796 0.09336 0.10232 0.11393 0.12452 0.13039 0.13518 0.14514 0.15072 0.15251 0.15843 0.16424 0.17019 0.17378 0.17773 0.18173 0.18463 0.18630 0.19721 0.20078 0.20215 0.20265 0.21303 0.21437 0.22177 0.23401 0.24289 0.24584 0.24802 0.25807 0.26090 0.26932 0.27748 0.27879 0.28634 0.29091 0.29546 0.29961 0.30485 0.30726 0.31479 0.31747 0.32812 0.33202 0.34203 0.34549 0.35055 0.35509 0.36721 0.37430 0.38629 0.39646 0.40521 0.41830 0.42160 0.42486 0.44950 0.47515 0.49450 0.50667 0.51622 0.52523 0.52768 0.53623 0.54042 0.54305 0.55716 0.56296 0.57344 0.59469 0.62540 0.63178 0.64042 0.66646 0.68737 0.72153 0.73048 0.74208 0.75034 0.76294 0.77574 0.78848 0.78967 0.79893 0.81169 0.81471 0.82385 0.82516 0.84060 0.84877 0.85451 0.87600 0.88630 0.89853 0.91413 0.91738 0.92237 0.92907 0.95315 0.96533 0.98009 0.98656 0.99409 1.00289 1.01452 1.03710 1.04805 1.05542 1.06856 1.08201 1.09581 1.09809 1.10680 1.15292 1.17864 1.19157 1.23439 1.25663 1.26897 1.28807 1.33958 1.35790 1.41165 1.46965 1.56768 1.67880 5.02563 5.03483 5.16627 7.37294 22.21954 22.29803 22.33378 22.39301 22.40150 22.40729 22.44551 22.45691 22.46429 22.47147 22.48699 22.51598 22.53249 22.56638 22.59074 22.61194 22.64865 22.68452 31.32073 41.37399 41.45443 191.63742 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 S O O 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 0.300387 -0.200113 -0.470600 -0.104700 -0.381421 -0.332117 -0.320023 -0.480379 -0.584315 -0.348798 -0.349085 0.152736 0.321291 -0.202676 -0.359936 -0.409865 -0.302974 -0.138169 -0.230939 -0.224884 -0.494572 -0.233362 0.288803 0.310593 0.265090 0.286835 0.279946 0.266418 0.252457 0.238272 0.259107 0.264426 0.283319 0.274469 0.219579 0.214548 0.276885 0.370363 0.252160 0.274192 0.240583 0.259635 0.243306 0.243082 0.282120 0.248323 1.00000 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 S O O N C C C C C C C C C C C C C C C C C C 0.300387 -0.200113 -0.100237 -0.104700 0.217975 0.219808 0.226341 0.010350 0.222538 0.145250 0.142348 0.152736 0.321291 -0.202676 -0.107776 -0.135672 -0.062391 0.121466 0.012367 0.018198 -0.212451 0.014961 1.00000 -3.20624825e+00 -1.32988913e+00 2.74466874e-01 2.24703288e+02 -7.77546462e+00 2.32427549e+02 -1.08803757e+01 1.29927067e+01 1.73421194e+02 -7.0889 -0.8521 -0.0021 0.0012 0.0014 5.5242 18.8528 21.2389 31.2934 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3592 21.1400 31.2286 50.6442 54.1868 68.0144 95.8777 137.5918 147.3378 155.4678 185.7580 196.2632 215.7513 227.5410 252.7817 281.8202 294.9595 313.6913 326.5316 333.9511 351.2786 375.5718 407.1050 416.9872 431.7261 441.4829 472.3531 479.6879 503.8026 531.4362 570.3813 596.6108 604.6799 615.3765 637.0437 666.1494 689.6915 705.1517 717.2155 718.3356 773.9378 781.4950 795.5713 799.9227 806.8293 830.0726 843.7176 867.3353 869.2993 884.7475 899.5683 915.6281 942.2976 948.8185 988.0472 993.3073 995.6342 1006.8199 1009.7981 1012.0957 1020.0848 1028.5106 1040.6808 1054.0954 1066.6906 1071.8095 1082.5921 1089.6730 1103.2183 1134.6204 1145.5134 1155.2413 1177.7829 1180.9603 1185.0978 1193.9016 1203.7440 1231.9170 1242.3513 1264.4051 1272.5863 1276.5438 1298.5846 1311.7042 1317.0491 1331.8613 1335.6363 1340.7947 1345.8274 1367.6811 1373.3080 1379.5847 1398.6360 1431.8818 1434.6390 1438.9178 1447.9523 1454.7896 1456.8815 1465.6251 1470.8684 1476.6081 1477.9298 1480.1558 1493.2294 1544.4339 1590.1836 1607.2364 2969.0698 2974.0684 3019.5700 3026.5174 3032.1872 3034.1558 3038.2013 3085.2774 3096.4468 3099.0212 3106.7521 3110.6576 3113.8476 3121.1077 3137.8872 3149.0817 3149.2595 3159.7151 3160.1672 3166.8561 3173.1249 3190.5185 3240.2777 3560.7981 4.8979 4.4642 4.6133 4.1392 4.4352 4.7448 3.4897 3.8885 2.6537 1.7895 3.4530 2.2454 4.8420 5.4503 1.8599 1.5201 5.0915 1.8577 3.7340 4.8595 2.4842 2.1611 2.8372 3.3619 2.7613 2.4559 3.7601 3.0326 3.4250 3.6155 4.8638 3.4807 4.1473 6.4100 3.3845 4.5941 6.2370 3.6353 1.1681 1.8345 1.7396 1.9654 2.3320 2.2122 3.7600 1.5169 3.0650 1.2569 2.4850 3.6974 2.4812 1.3907 1.4242 2.9065 3.6869 1.5884 3.0030 2.2566 1.6067 2.1461 2.1362 2.1428 1.7622 1.7991 2.0285 3.2693 1.5703 1.4093 2.7926 1.9916 2.3119 1.5454 1.0816 1.8598 1.3257 1.7090 1.1802 1.2694 1.4400 1.3311 1.3795 1.2158 1.2561 1.3577 1.4967 1.2843 1.3644 1.7196 1.3215 1.2967 1.3100 6.9741 1.3009 1.1544 2.0599 1.1091 1.0887 1.0821 1.0770 1.0743 7.0920 1.4396 1.4640 1.0733 1.0702 5.5636 6.2007 6.0466 1.0694 1.0693 1.0584 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