Gaussian 09 GINC-KIMIK2026 CBGUSER 000109401 EM64L-G09RevD.01 2-Aug-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 222.1772999999999 0 1 AuxInfo=1/0/N:13,14,15,11,9,10,12,17,4,5,18,16,7,3,6,8,2,1/E:(1,2)(5,6)/CRV:11.2,17.1/rA:49ON1CCCCCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s1s7;s6;s6;s3;s8;s9;s10;s12;s1;s16;s2s17;s3;s4;s4;s5;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8867.inp" -scrdir="/scratch/" chk=000109401.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000109401 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 16 18 4 7 11 19 5 20 21 6 22 23 9 10 24 8 25 26 12 27 13 28 29 14 30 31 32 33 34 15 35 36 37 38 39 40 41 42 43 44 45 17 46 47 18 48 49 1.4249 1.4198 1.1603 1.5463 1.547 1.5337 1.0961 1.5364 1.0985 1.0965 1.545 1.0942 1.0979 1.5459 1.5457 1.0974 1.536 1.0969 1.0947 1.5362 1.0971 1.5229 1.0969 1.0956 1.5236 1.0951 1.0965 1.0955 1.094 1.0951 1.5237 1.0971 1.0947 1.095 1.0937 1.0945 1.0935 1.0951 1.0945 1.0941 1.0938 1.095 1.5223 1.094 1.0972 1.4704 1.0963 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 4 7 7 11 3 3 3 5 5 20 4 4 4 6 6 22 5 5 5 9 9 10 3 3 3 8 8 25 1 1 1 7 7 12 6 6 6 13 13 28 6 6 6 14 14 30 3 3 3 32 32 33 8 8 8 15 15 35 9 9 9 37 37 38 10 10 10 40 40 41 12 12 12 43 43 44 1 1 1 17 17 46 16 16 16 18 18 48 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 7 11 19 11 19 19 5 20 21 20 21 21 6 22 23 22 23 23 9 10 24 10 24 24 8 25 26 25 26 26 7 12 27 12 27 27 13 28 29 28 29 29 14 30 31 30 31 31 32 33 34 33 34 34 15 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 17 46 47 46 47 47 18 48 49 48 49 49 111.4029 111.5949 108.6631 108.487 111.9003 109.1093 106.9238 116.185 108.7486 109.3564 107.6469 108.9911 105.3607 115.8993 107.8157 108.1912 110.2133 108.7236 105.4816 113.42 111.2848 107.7648 110.4836 105.8451 107.6979 114.754 109.7062 107.3741 109.5303 107.9087 107.2757 108.936 109.8404 109.8344 113.0068 107.8978 107.2703 115.3186 109.56 109.4884 108.6092 106.7724 106.7283 113.5394 109.7336 110.1236 106.9786 109.3632 106.8447 110.8512 111.4003 111.2278 106.8779 108.0169 108.292 114.6581 108.8675 110.5786 108.3328 107.9124 106.13 110.0085 111.595 111.0359 107.2702 108.0733 108.7187 111.7976 109.8327 111.2051 107.1189 108.8052 107.9211 111.3623 111.6755 109.8666 108.6236 107.8555 107.2977 109.6209 110.9612 109.6458 108.2415 109.7119 108.6326 111.4634 109.4429 109.6913 108.6426 109.8534 107.6613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A92 A93 2 2 18 18 17 17 3 3 -1 -2 180.086 estimate D2E/DX2|estimate D2E/DX2 179.9545 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 16 16 16 8 8 8 7 7 7 11 11 11 19 19 19 4 4 4 11 11 11 19 19 19 4 4 4 7 7 7 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 10 10 10 24 24 24 5 5 5 9 9 9 24 24 24 3 3 3 25 25 25 26 26 26 1 1 1 7 7 7 27 27 27 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 8 8 8 35 35 35 36 36 36 1 1 1 46 46 46 47 47 47 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 8 8 8 16 16 16 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 7 12 27 17 46 47 5 20 21 5 20 21 5 20 21 8 25 26 8 25 26 8 25 26 32 33 34 32 33 34 32 33 34 6 22 23 6 22 23 6 22 23 9 10 24 9 10 24 9 10 24 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 1 12 27 1 12 27 1 12 27 15 35 36 15 35 36 15 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 18 48 49 18 48 49 18 48 49 155.7341 -79.9978 37.7556 -179.9969 60.5021 -59.5008 -59.539 62.0389 176.6047 176.6049 -61.8172 52.7486 60.6984 -177.7237 -63.1579 177.7162 -58.4916 57.7777 -60.2749 63.5173 179.7866 57.8449 -178.3629 -62.0936 -52.1374 -171.016 68.0622 -175.8113 65.31 -55.6118 64.774 -54.1046 -175.0264 -56.3753 67.6448 -178.7313 -178.5358 -54.5157 59.1082 67.6697 -168.3102 -54.6864 171.9065 -62.782 55.084 49.1399 174.4514 -67.6826 -66.0195 59.292 177.158 -54.2622 68.6076 -174.664 179.9981 -57.1321 59.5963 63.6797 -173.4505 -56.7221 173.0682 53.4208 -63.9219 -59.9984 -179.6457 63.0116 55.1617 -64.4856 178.1717 -57.5604 -179.9385 61.6327 178.5538 56.1757 -62.2531 62.0811 -60.297 -178.7258 -61.8637 176.6275 60.4017 60.0075 -61.5013 -177.7271 178.8009 57.2921 -58.9338 -171.2388 69.8184 -51.6496 65.3872 -53.5556 -175.0236 -49.3647 -168.3075 70.2245 70.2956 -170.9373 -51.5444 -168.5004 -49.7333 69.6596 -53.1311 65.636 -174.9711 55.7716 -65.8603 175.2044 177.5723 55.9404 -62.9949 -67.9283 170.4399 51.5046 60.7027 -59.4989 -177.4068 -178.1407 61.6577 -56.2502 -59.7532 -179.9549 62.1372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 274 294 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 49 49 49 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= 14535 NPrTT= 71347 LenC2= 13329 LenP2D= 41589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.61D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00234 0.00243 0.00261 0.00296 0.00317 0.00374 0.00406 0.00432 0.00452 0.00486 0.00570 0.00782 0.01280 0.01665 0.03230 0.03294 0.03379 0.03433 0.03511 0.03610 0.03668 0.03793 0.04322 0.04666 0.04677 0.04740 0.04772 0.04777 0.04802 0.04825 0.04906 0.05004 0.05113 0.05292 0.05349 0.05459 0.05478 0.05512 0.05530 0.05579 0.05606 0.05635 0.05756 0.05944 0.06152 0.06427 0.07976 0.08214 0.08312 0.08560 0.08620 0.08708 0.08874 0.08921 0.09120 0.10975 0.12228 0.12377 0.12460 0.12490 0.12678 0.12924 0.13681 0.15661 0.15883 0.15957 0.15994 0.16000 0.16001 0.16003 0.16007 0.16029 0.16040 0.16076 0.16095 0.16141 0.16307 0.16932 0.17422 0.17470 0.18396 0.18722 0.20139 0.21525 0.21655 0.22144 0.22507 0.23150 0.24249 0.24610 0.25835 0.27982 0.28033 0.28180 0.28302 0.28706 0.28878 0.29218 0.29807 0.29961 0.30030 0.30295 0.30491 0.31420 0.33842 0.33913 0.33931 0.33977 0.34001 0.34018 0.34026 0.34054 0.34086 0.34111 0.34128 0.34166 0.34175 0.34198 0.34212 0.34232 0.34235 0.34252 0.34257 0.34278 0.34293 0.34317 0.34341 0.34347 0.34375 0.34381 0.34400 0.34465 0.34551 0.34928 0.35547 0.35872 0.41314 0.45321 0.60082 1.27486 RFO step: Lambda=-2.52666422D-07. 1 2 3 0.00125846 0.00000132 0.00000000 0.00000103 0.00000003 0.00000003 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 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.81395 2.75358 2.25336 2.93871 2.93432 2.92616 2.09365 2.93262 2.10076 2.09559 2.94162 2.09318 2.09991 2.93930 2.94023 2.09752 2.90909 2.09749 2.08862 2.92553 2.10646 2.92152 2.09943 2.09266 2.92181 2.09408 2.10003 2.08959 2.09063 2.09404 2.91751 2.09525 2.09583 2.09019 2.08967 2.09133 2.08973 2.09068 2.08948 2.08781 2.08716 2.08801 2.91612 2.09956 2.10061 2.78334 2.08998 2.09077 2.00280 1.95340 1.91151 1.89240 1.94141 1.87324 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-0.00022 -0.00012 -0.00018 -0.00018 -0.00008 -0.00014 -0.00124 -0.00143 -0.00131 -0.00124 -0.00143 -0.00131 -0.00128 -0.00147 -0.00134 0.00051 0.00048 0.00039 0.00045 0.00042 0.00034 0.00053 0.00050 0.00041 -0.00065 -0.00006 -0.00054 -0.00061 -0.00002 -0.00050 -0.00068 -0.00009 -0.00057 0.00069 0.00052 0.00048 0.00013 -0.00004 -0.00009 0.00089 0.00073 0.00068 -0.00208 -0.00203 -0.00229 -0.00204 -0.00200 -0.00226 -0.00193 -0.00188 -0.00214 0.00009 -0.00001 0.00046 0.00015 0.00006 0.00053 0.00001 -0.00008 0.00039 0.00038 -0.00001 0.00013 0.00056 0.00017 0.00031 0.00047 0.00008 0.00022 0.00116 0.00129 0.00116 0.00120 0.00133 0.00121 0.00139 0.00152 0.00140 2.81414 2.75352 2.25339 2.93892 2.93436 2.92597 2.09370 2.93270 2.10089 2.09568 2.94164 2.09324 2.09997 2.93915 2.93989 2.09759 2.90907 2.09743 2.08869 2.92539 2.10648 2.92163 2.09944 2.09280 2.92185 2.09420 2.10004 2.08962 2.09070 2.09413 2.91755 2.09533 2.09591 2.09036 2.08970 2.09139 2.09005 2.09063 2.08938 2.08784 2.08720 2.08816 2.91609 2.09960 2.10071 2.78340 2.08995 2.09087 2.00270 1.95324 1.91146 1.89247 1.94156 1.87325 1.88980 2.03014 1.89296 1.88549 1.89412 1.90709 1.84535 2.02479 1.90391 1.88967 1.90580 1.88717 1.84394 1.93190 1.93825 1.89751 1.94220 1.87055 1.88088 1.98723 1.91114 1.91999 1.90020 1.87215 1.86918 1.83575 1.94237 1.87796 1.99537 1.91752 1.89143 1.99323 1.90130 1.90363 1.91431 1.89153 1.85479 1.99732 1.90507 1.89646 1.88865 1.91829 1.85256 1.93484 1.95963 1.93193 1.87314 1.88031 1.88082 1.99341 1.88238 1.90310 1.92071 1.90974 1.84880 1.94006 1.95514 1.93000 1.87554 1.88772 1.87238 1.95263 1.93601 1.93561 1.87218 1.87790 1.88658 1.92891 1.94677 1.93545 1.87946 1.89140 1.87968 1.86150 1.94815 1.93428 1.89551 1.93151 1.89280 1.96449 1.89615 1.91788 1.89578 1.90675 1.88082 3.13302 3.13725 2.82775 -1.28564 0.78406 -2.89341 1.32198 -0.78980 -1.11698 1.02281 3.01523 3.00471 -1.13869 0.85373 0.94590 3.08570 -1.20507 2.83211 -1.31948 0.73025 -1.30657 0.82503 2.87476 0.75781 2.88941 -1.34404 -1.06057 3.12770 1.02502 3.05428 0.95937 -1.14331 0.99990 -1.09501 3.08549 -1.06529 1.09502 3.09359 3.07871 -1.04416 0.95440 1.07443 -3.04844 -1.04988 2.88567 -1.23104 0.83548 0.72634 2.89282 -1.32385 -1.27187 0.89460 2.96112 -1.25929 0.88742 2.90495 2.85968 -1.27679 0.74074 0.80736 2.95408 -1.31158 2.88117 0.76209 -1.25093 -1.24140 2.92270 0.90968 0.80464 -1.31444 2.95572 -1.23613 2.91113 0.78043 2.90944 0.77351 -1.35719 0.89238 -1.24355 2.90894 -1.05288 3.08938 1.08937 1.02380 -1.11712 -3.11713 -3.11448 1.02778 -0.97223 -3.08919 1.09546 -0.99217 1.05436 -1.04418 -3.13181 -0.96358 -3.06212 1.13344 1.08608 -3.10732 -1.01068 -3.06903 -0.97924 1.11739 -1.05320 1.03659 3.13322 0.92422 -1.16609 3.02211 3.04413 0.95383 -1.14116 -1.21442 2.97846 0.88347 1.11980 -0.98039 -3.03415 -3.06145 1.12155 -0.93221 -0.98559 -3.08577 1.14366 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000020 0.005083 0.001259 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.021350e-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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 16 18 4 7 11 19 5 20 21 6 22 23 9 10 24 8 25 26 12 27 13 28 29 14 30 31 32 33 34 15 35 36 37 38 39 40 41 42 43 44 45 17 46 47 18 48 49 1.4891 1.4571 1.1924 1.5551 1.5528 1.5485 1.1079 1.5519 1.1117 1.1089 1.5566 1.1077 1.1112 1.5554 1.5559 1.11 1.5394 1.1099 1.1053 1.5481 1.1147 1.546 1.111 1.1074 1.5462 1.1081 1.1113 1.1058 1.1063 1.1081 1.5439 1.1088 1.1091 1.1061 1.1058 1.1067 1.1058 1.1063 1.1057 1.1048 1.1045 1.1049 1.5431 1.111 1.1116 1.4729 1.106 1.1064 -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 = -0.0001|-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 = 0.0001|-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 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 8 4 4 4 7 7 11 3 3 3 5 5 20 4 4 4 6 6 22 5 5 5 9 9 10 3 3 3 8 8 25 1 1 1 7 7 12 6 6 6 13 13 28 6 6 6 14 14 30 3 3 3 32 32 33 8 8 8 15 15 35 9 9 9 37 37 38 10 10 10 40 40 41 12 12 12 43 43 44 1 1 1 17 17 46 16 16 16 18 18 48 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 7 11 19 11 19 19 5 20 21 20 21 21 6 22 23 22 23 23 9 10 24 10 24 24 8 25 26 25 26 26 7 12 27 12 27 27 13 28 29 28 29 29 14 30 31 30 31 31 32 33 34 33 34 34 15 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 17 46 47 46 47 47 18 48 49 48 49 49 114.7518 111.9218 109.5214 108.4265 111.2348 107.3289 108.2783 116.303 108.4596 108.038 108.5439 109.2557 105.7331 115.985 109.088 108.2906 109.1929 108.1377 105.6477 110.6963 111.055 108.7182 111.2711 107.1739 107.7691 113.8478 109.5111 110.008 108.8694 107.2783 107.0892 105.1989 111.3112 107.5974 114.3155 109.8365 108.3728 114.2159 108.9274 109.0583 109.6892 108.3738 106.275 114.4367 109.1497 108.6504 108.2125 109.9212 106.1453 110.8556 112.2801 110.6976 107.3186 107.7312 107.7649 114.1963 107.8531 109.0439 110.0498 109.4363 105.9243 111.1616 112.0208 110.5856 107.4602 108.1632 107.2656 111.876 110.9341 110.9027 107.2684 107.6129 108.0664 110.5178 111.5313 110.9069 107.673 108.3735 107.7022 106.6812 111.6177 110.8202 108.5812 110.6762 108.4481 112.5752 108.6335 109.8861 108.6208 109.2387 107.7608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 A92 2 18 17 3 -1 179.5117 -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 16 16 16 8 8 8 7 7 7 11 11 11 19 19 19 4 4 4 11 11 11 19 19 19 4 4 4 7 7 7 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 10 10 10 24 24 24 5 5 5 9 9 9 24 24 24 3 3 3 25 25 25 26 26 26 1 1 1 7 7 7 27 27 27 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 8 8 8 35 35 35 36 36 36 1 1 1 46 46 46 47 47 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 8 8 8 16 16 16 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 7 12 27 17 46 47 5 20 21 5 20 21 5 20 21 8 25 26 8 25 26 8 25 26 32 33 34 32 33 34 32 33 34 6 22 23 6 22 23 6 22 23 9 10 24 9 10 24 9 10 24 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 1 12 27 1 12 27 1 12 27 15 35 36 15 35 36 15 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 18 48 49 18 48 49 18 48 162.0487 -73.6194 44.9795 -165.7679 75.7709 -45.2174 -63.9736 58.6425 172.8063 172.184 -65.2 48.9639 54.2233 176.8393 -68.9968 162.2392 -75.6352 41.8042 -74.8851 47.2405 164.6799 43.3908 165.5164 -77.0441 -60.6351 179.3415 58.8588 175.1203 55.0969 -65.3859 57.418 -62.6053 176.9119 -61.1011 62.6555 177.1738 176.327 -59.9164 54.6019 61.4839 -174.7595 -60.2413 165.3311 -70.5446 47.8614 41.6291 165.7534 -75.8406 -72.8625 51.2618 169.6678 -72.0811 50.9275 166.5165 163.9183 -73.073 42.516 46.3316 169.3403 -75.0707 165.0497 43.6375 -71.6956 -71.1533 167.4344 52.1013 46.0721 -75.3402 169.3267 -70.7878 166.7991 44.7465 166.7334 44.3202 -77.7324 51.1683 -71.2449 166.7025 -60.3652 176.9785 62.3889 58.6522 -64.004 -178.5936 -178.4979 58.8459 -55.7437 -176.8782 62.8818 -56.7155 60.5273 -59.7127 -179.31 -55.0987 -175.3387 65.064 62.2229 -178.0357 -57.9346 -175.8511 -56.1098 63.9914 -60.3446 59.3967 179.4979 52.9323 -66.8111 173.147 174.3838 54.6404 -65.4015 -69.6081 170.6485 50.6066 64.0933 -56.2457 -173.9106 -175.4768 64.1841 -53.4807 -56.5494 -176.8885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:13,14,15,11,9,10,12,17,4,5,18,16,7,3,6,8,2,1/E:(1,2)(5,6)/CRV:11.2,17.1/rA:49ON1CCCCCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s1s7;s6;s6;s3;s8;s9;s10;s12;s1;s16;s2s17;s3;s4;s4;s5;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.654685 0.000000 2.959927 4.693882 0.000000 4.367159 5.767418 1.546309 0.000000 4.787479 6.186955 2.616942 1.536420 0.000000 4.648270 5.371101 3.177121 2.611743 1.544978 0.000000 2.410470 5.306000 1.546979 2.558322 3.124675 3.748763 0.000000 1.424934 4.882670 2.596627 3.954021 4.547535 4.868050 1.536029 0.000000 5.558586 6.358944 4.561936 3.976968 2.583659 1.545880 4.786951 5.830182 0.000000 5.483523 5.223344 3.796972 3.142677 2.551471 1.545723 4.805901 5.850526 2.539953 0.000000 3.593397 4.946005 1.533652 2.502186 3.922159 4.559187 2.552470 3.103530 6.019541 4.854658 0.000000 2.424123 6.068853 3.962050 5.118852 5.471428 5.834693 2.562016 1.536233 6.512868 7.019643 4.518171 0.000000 5.483449 7.024504 4.903458 4.483479 3.086779 2.592798 4.636285 5.593214 1.522914 3.933888 6.430579 5.922078 0.000000 5.844619 4.784972 4.822131 4.504372 3.922654 2.567429 5.754777 6.530425 3.047831 1.523588 5.834542 7.676962 4.469980 0.000000 3.002597 6.485172 4.547041 5.449637 5.367726 5.558263 3.105587 2.575832 5.879050 6.914284 5.482924 1.523722 5.020090 7.480558 0.000000 1.419770 3.489112 4.065561 5.566547 6.134353 5.935586 3.649776 2.350047 6.865135 6.598819 4.275874 3.040626 6.831798 6.791158 3.843777 0.000000 2.405099 2.630681 4.946471 6.349049 6.749782 6.206285 4.776725 3.691561 7.017198 6.678405 5.260366 4.354415 7.127434 6.523333 4.814277 1.522260 0.000000 2.882115 1.160287 4.625090 5.886830 6.306715 5.603705 4.907651 4.197946 6.527570 5.762803 4.915424 5.218825 6.948055 5.464235 5.658502 2.473332 1.470395 0.000000 2.621631 3.692517 1.096071 2.160391 2.862345 2.847070 2.169032 2.824513 4.247828 3.290968 2.128881 4.252549 4.767287 4.042045 4.709633 3.676834 4.256998 3.728409 0.000000 4.959808 6.718353 2.165597 1.098533 2.142587 3.522728 2.800479 4.246582 4.720926 4.118322 2.734692 5.249756 5.022821 5.542329 5.660480 6.132905 7.090727 6.759095 3.061444 0.000000 5.015199 5.744526 2.171918 1.096469 2.158532 2.916591 3.500826 4.758312 4.361828 2.869267 2.669097 6.047590 5.158577 4.231763 6.451209 6.091879 6.740268 6.063483 2.504982 1.745610 0.000000 4.671477 6.657295 2.903742 2.141651 1.094229 2.180029 2.833376 4.258394 2.756740 3.499124 4.278692 4.906847 2.668799 4.735886 4.638672 6.074336 6.810279 6.596431 3.300769 2.402843 3.039673 0.000000 5.879165 7.093465 3.531121 2.149248 1.097922 2.163656 4.111156 5.583909 2.864241 2.769547 4.650178 6.469263 3.473783 4.224670 6.334930 7.215801 7.818832 7.305590 3.831763 2.440582 2.431525 1.744745 0.000000 3.655904 4.478692 2.783788 2.802851 2.150763 1.097378 3.209696 4.071653 2.126113 2.150536 4.202636 5.061759 2.820418 2.750422 4.819499 4.912755 5.129566 4.594157 2.215934 3.783491 3.234529 2.535652 3.053996 0.000000 3.356342 6.340092 2.177315 2.785974 3.437817 4.407449 1.096899 2.165431 5.382589 5.486548 2.824055 2.776066 5.104963 6.591455 3.402561 4.468534 5.727026 5.934370 3.075030 2.579535 3.770847 2.988941 4.249254 4.069381 0.000000 2.653206 5.487866 2.145458 2.743175 2.718822 3.169294 1.094732 2.142889 3.942465 4.465124 3.474526 2.782267 3.607988 5.356673 2.739766 4.041546 4.968099 5.099605 2.477150 3.109595 3.755832 2.206867 3.738479 2.637645 1.764889 0.000000 2.072429 5.053576 2.832846 4.259882 5.152641 5.591284 2.144488 1.097112 6.702023 6.403503 2.750458 2.136446 6.577050 7.123575 3.486301 2.452720 3.915440 4.395663 3.175362 4.433444 4.931615 4.974631 6.132195 4.845541 2.484118 3.038580 0.000000 6.563911 7.240605 5.229091 4.356060 2.897566 2.174460 5.567436 6.740099 1.096881 2.750041 6.616273 7.436522 2.142088 3.356052 6.817377 7.884268 8.061042 7.500132 5.014009 4.986401 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5.504336 6.142502 5.425837 2.499195 3.193318 2.450528 4.829773 4.837962 4.297651 3.758312 4.358555 3.727515 6.703626 6.736859 3.908993 5.566351 0.000000 3.787260 5.106360 2.218249 3.519223 4.830907 5.310734 2.801718 2.928280 6.653023 5.827368 1.106315 4.115139 6.763056 6.477240 5.352516 4.409530 5.402846 5.074298 2.554338 3.807491 3.704206 5.093540 5.674293 4.696138 2.956206 3.864206 2.198299 7.303923 7.273991 5.200169 6.722448 1.781848 0.000000 4.757076 6.266400 2.199668 2.775204 4.279677 5.210743 2.860436 3.738699 6.577679 5.681765 1.108116 4.752847 6.834941 6.685979 5.691864 5.735066 6.700074 6.331329 3.097120 2.580401 2.954530 4.570597 4.863325 4.953197 2.559109 3.771465 3.432033 6.975927 7.356565 4.952939 6.351737 1.788011 1.788838 0.000000 3.444339 6.946305 4.195741 5.347442 5.973231 6.666993 2.853776 2.162986 7.339250 7.902286 4.437938 1.108757 6.609206 8.694296 2.187836 4.082976 5.554498 6.225736 4.657018 5.274100 6.231400 5.421323 6.876652 6.077578 2.544122 3.347980 2.468321 7.929472 8.162623 7.733373 8.659665 5.519424 4.018501 4.445287 0.000000 2.771963 6.213453 4.755298 6.069868 6.483629 6.787010 3.532557 2.178805 7.302388 8.047172 5.173590 1.109066 6.408675 8.558673 2.180168 2.846044 4.319910 5.287423 4.811748 6.289459 6.912374 5.947154 7.509121 5.997703 3.749857 3.875269 2.466443 8.068151 7.952213 8.022548 8.906059 6.141430 4.588472 5.519665 1.770350 0.000000 5.080292 5.858371 5.845556 5.571996 4.202644 3.559739 5.578260 6.004718 2.201854 4.746653 7.387718 6.586229 1.106084 5.144024 5.814003 5.969049 5.520343 5.558868 5.489522 6.173121 6.236040 3.714126 4.602004 3.741175 6.387092 4.615827 6.933725 2.544990 2.488384 5.669358 4.890343 7.794369 7.851262 7.922345 7.441910 7.149554 0.000000 4.050560 5.685679 4.434353 4.179904 2.956050 2.913796 3.989876 4.632794 2.212445 4.398059 5.975208 5.196745 1.105806 5.209362 4.461480 5.240267 5.244174 5.336392 4.334294 4.631757 5.030377 2.171900 3.514451 3.080599 4.690207 2.954560 5.617074 2.552508 3.104443 5.060303 4.663128 6.520684 6.475472 6.378007 5.925059 5.936330 1.783312 0.000000 3.398670 4.271797 4.535003 4.658593 3.624961 2.844896 4.298111 4.488229 2.194998 4.177608 6.026276 5.249776 1.106685 4.471757 4.795386 4.237378 3.813586 3.857057 4.008752 5.418384 5.332602 3.246497 4.403435 2.504114 5.263559 3.522042 5.328367 3.109366 2.545037 4.929933 4.718287 6.454457 6.343701 6.699134 6.173762 5.725318 1.792018 1.781572 0.000000 6.114580 4.047811 5.669484 5.243804 4.392849 2.911077 6.545890 7.073084 2.954102 2.210798 6.734599 8.389803 4.161637 1.105839 8.448669 6.712833 5.866056 4.767107 4.909191 6.248652 5.039241 5.052013 4.637975 3.080895 7.499761 6.203257 7.426120 3.510766 2.173061 3.102701 2.558226 6.449467 7.301185 7.544702 9.133566 8.875929 4.606190 5.040564 4.184206 0.000000 6.810632 4.435422 5.700562 5.183533 4.746770 3.561283 6.904206 7.541751 4.203265 2.199306 6.421782 8.995683 5.549734 1.106341 9.290003 7.409302 6.723989 5.419792 5.015769 6.157346 4.615273 5.668524 4.864272 3.759025 7.757606 6.795163 7.683815 4.606575 3.719783 2.489320 2.538291 5.863798 7.051861 7.201022 9.596987 9.513095 6.160427 6.251253 5.573633 1.781352 0.000000 5.191513 2.684714 4.615614 4.539870 4.200207 2.863317 5.679434 6.059889 3.640185 2.198427 5.436787 7.504381 4.637498 1.105703 7.871929 5.663899 4.946270 3.632410 3.717504 5.632372 4.223696 4.962359 4.718899 2.536469 6.648788 5.625278 6.187420 4.422582 3.251844 2.540026 3.113839 5.053992 5.879394 6.363990 8.187627 7.915651 5.372225 5.344774 4.356119 1.784773 1.790334 0.000000 2.694684 6.193984 4.759250 5.577042 5.368458 5.621687 3.396263 2.808165 5.645679 7.113465 5.829217 2.190867 4.433872 7.733202 1.104824 3.428674 4.315351 5.274766 4.786413 5.822681 6.589544 4.539585 6.292522 5.067056 3.832819 2.923497 3.820077 6.283697 6.358340 7.393144 7.775111 6.765874 5.706340 6.170854 3.105237 2.588654 4.971287 3.838295 3.940601 7.799759 8.798940 7.341646 0.000000 3.542874 7.115939 4.411299 5.013745 4.995531 5.731867 2.891395 2.929651 5.941891 7.200083 5.351772 2.203421 4.951300 8.125952 1.104477 4.612157 5.681234 6.382213 4.845652 4.920803 6.098020 4.085912 5.770493 5.407690 2.823866 2.443846 3.921592 6.350935 6.860901 7.322843 7.744218 6.381304 5.390453 5.377080 2.515501 3.105530 5.592661 4.058652 4.788079 8.333138 9.131809 7.866391 1.783649 0.000000 4.023793 7.708067 5.701493 6.570060 6.603429 7.129386 4.174307 3.545773 7.258403 8.603419 6.472269 2.195884 6.086847 9.340414 1.104926 4.586561 5.747890 6.775829 5.969564 6.561194 7.611142 5.732000 7.455723 6.624631 4.155372 3.945167 4.354527 7.789032 8.052874 8.754381 9.240510 7.523137 6.230878 6.575714 2.574823 2.472305 6.595603 5.339938 5.698548 9.489424 10.376221 8.938592 1.791950 1.784063 0.000000 2.133192 4.565924 5.061622 6.367322 6.491788 6.226560 4.293387 2.899747 6.573337 7.372592 5.729991 2.977362 5.687345 7.471930 3.544534 1.111040 2.169871 3.446563 4.582878 6.958573 7.061230 6.117317 7.590439 5.243763 5.030391 4.443054 3.134052 7.539934 6.919232 7.535733 8.321745 6.432916 5.176706 6.453983 3.961108 2.389532 6.329072 5.629399 4.719033 7.629081 8.438017 6.694737 3.100721 4.479380 4.039649 0.000000 2.123746 3.614662 4.241550 5.690708 6.137445 5.851107 3.957808 2.656649 6.579802 6.721453 4.567927 3.417328 6.089084 6.755339 4.484180 1.111594 2.197331 2.761752 3.650175 6.365613 6.163924 6.051770 7.242017 4.792931 4.727990 4.463387 2.298224 7.576477 6.887691 6.667911 7.768072 5.097477 3.881273 5.429728 4.152362 3.036581 6.922226 6.108528 5.155264 7.134987 7.589525 5.857761 4.271846 5.215742 5.178225 1.803244 0.000000 2.603694 3.193237 5.200311 6.109944 5.750882 4.946054 4.868945 4.071475 4.944599 5.974048 6.258345 4.710329 4.153948 5.756922 4.807056 2.166811 1.105971 2.105427 4.387265 6.954278 6.676989 5.518368 6.770939 3.989376 5.894119 4.650749 4.522049 6.004355 4.972184 6.435372 6.863475 6.703812 6.048761 7.147371 5.780638 4.573737 4.637218 4.562056 3.048752 5.643315 6.757477 5.051981 3.934060 5.427049 5.526556 2.512185 3.097749 0.000000 3.373996 3.208722 5.927541 7.078912 7.023827 6.223497 5.727580 4.632062 6.478383 7.025208 6.626549 5.248977 5.868707 6.609388 5.742417 2.183316 1.106387 2.113617 5.051293 7.942076 7.508099 6.925396 8.083860 5.157930 6.692809 5.815874 4.683454 7.571967 6.424501 7.311174 8.023269 6.980953 6.160642 7.589350 6.226435 4.801417 6.396589 6.261779 4.769092 6.630391 7.470694 5.696751 5.056619 6.528253 6.351754 2.460959 2.570994 1.787116 0.000000 0.4150821 0.2756228 0.2375818 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= 239 239 239 240 240 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 14535 NPrTT= 71347 LenC2= 13436 LenP2D= 42109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.97D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 236 236 236 236 237 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -756.685240695857 -756.808342720503 -0.123102024647 -757.098283126265 -0.289940405762 -756.339806608105 0.758476518160 -757.086512399088 -0.746705790983 -757.185680085296 -0.099167686208 -757.185812042336 -0.000131957040 -757.185936491250 -0.000124448914 -757.185952428562 -0.000015937312 -757.185950538635 0.000001889927 -757.185951014438 -0.000000475803 -757.185950763622 0.000000250816 -757.185951161552 -0.000000397930 -757.185951177673 -0.000000016121 -757.185951178130 -0.000000000457 -757.185951178208 -0.000000000078 -757.185951178196 0.000000000012 -757.185951178 17 7.540543983989e+02 -4.619222486833e+03 1.678176976165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654482. IVT= 197244 IEndB= 197244 NGot= 939524096 MDV= 507043947 LenX= 507043947 LenY= 506984942 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.36613108e+00 1.20967814e+00 -2.43637928e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016988615 -0.019310791 -0.012425357 0.048590822 -0.046103965 0.027725845 0.001630919 0.002883346 0.006394082 -0.000002509 -0.000039970 -0.003439058 0.001412137 -0.000930650 -0.002982112 0.003587909 0.000276993 0.000624336 0.003341938 -0.011468684 -0.004360719 0.008521032 0.027941931 0.008500156 -0.000199980 0.000483925 0.003598878 -0.006508725 0.002594471 -0.001928374 -0.001862077 -0.001755937 -0.001140275 0.002390331 0.007007350 0.000936929 0.001060598 0.003905157 -0.001027917 0.003816523 -0.004873133 -0.000077776 0.000921814 0.001837522 -0.004218153 -0.011331639 -0.008723726 -0.000106592 0.007656106 -0.003740978 -0.000178491 -0.047644467 0.041954060 -0.027963192 -0.001200638 -0.004748783 -0.006096989 -0.000804969 0.007156879 0.004727856 0.000466375 -0.006533859 0.004694000 -0.001774907 0.005854107 -0.006314743 0.008167296 0.001466171 0.002329207 -0.009242296 -0.002915554 -0.001487717 -0.001300429 0.006437363 0.003815416 0.003251020 0.002408674 -0.006587505 -0.006578595 -0.002286882 0.009802732 0.008783066 -0.000359633 0.002628981 0.000276271 -0.007983458 -0.001382306 -0.003676788 0.001213192 0.007580126 0.007662075 0.003572933 0.002640041 0.003398131 -0.004003275 0.003945107 -0.007513074 -0.002345050 0.000146913 -0.000731487 0.006807257 0.004716585 -0.001340512 0.005266348 0.005842390 -0.008815651 -0.002840609 0.001405953 0.002166195 0.001349320 -0.006948025 -0.000368287 0.007111517 0.002617782 -0.008122801 0.000867402 -0.001650875 0.003303079 -0.000583435 -0.006633462 0.001035076 -0.007046374 0.002544254 -0.006506625 -0.001585502 -0.002879851 0.001789874 -0.005835085 -0.003230931 0.006692677 0.001727887 -0.000348607 -0.002869256 0.004620441 -0.004553828 -0.009786311 0.005223846 -0.003525765 -0.004629685 -0.001289094 0.009335863 0.001463609 0.000732908 -0.005836004 -0.005561780 -0.003396571 0.000771194 0.048590822 0.009999789 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -757.201236511620 -757.201247041057 -0.000010529437 -757.201246996836 0.000000044221 -757.201247090064 -0.000000093228 -757.201247093248 -0.000000003184 -757.201247094916 -0.000000001668 -757.201247095286 -0.000000000370 -757.201247095339 -0.000000000053 -757.201247095 8 7.529763037029e+02 -4.639507943383e+03 1.689143402026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654482. IVT= 197244 IEndB= 197244 NGot= 939524096 MDV= 507043947 LenX= 507043947 LenY= 506984942 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.768092 -14.013492 -9.967184 -9.952919 -9.950476 -9.950260 -9.899898 -9.887078 -9.885058 -9.883569 -9.876631 -9.875079 -9.874040 -9.872707 -9.872658 -9.869193 -9.868645 -9.856646 -0.938806 -0.836885 -0.747368 -0.728102 -0.712906 -0.698148 -0.654842 -0.651046 -0.633854 -0.595562 -0.589119 -0.580371 -0.539092 -0.525161 -0.513458 -0.496128 -0.479810 -0.467550 -0.452921 -0.424069 -0.419442 -0.401261 -0.393896 -0.388144 -0.385686 -0.382257 -0.373529 -0.369799 -0.360941 -0.355981 -0.349506 -0.337360 -0.329802 -0.322672 -0.320275 -0.313485 -0.309062 -0.303944 -0.301891 -0.299966 -0.293888 -0.292098 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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 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.264195 0.002455 0.019165 -0.462119 -0.477864 0.048855 -0.542371 0.051249 -0.423174 -0.424709 -0.776709 -0.430436 -0.728695 -0.722826 -0.706691 -0.226085 -0.460843 -0.139726 0.253618 0.191575 0.206235 0.215347 0.196104 0.199783 0.204790 0.238543 0.200299 0.195104 0.217258 0.216135 0.197902 0.221728 0.215320 0.205682 0.211778 0.198343 0.214701 0.218511 0.212571 0.215801 0.213707 0.226521 0.231421 0.227154 0.213499 0.202731 0.199738 0.259741 0.243084 0.00000 -9.95026 -9.89990 -9.88708 -9.88506 -9.88357 -9.87663 -9.87508 -9.87404 -9.87271 -9.87266 -9.86919 -9.86864 -9.85665 -0.93881 -0.83689 -0.74737 -0.72810 -0.71291 -0.69815 -0.65484 -0.65105 -0.63385 -0.59556 -0.58912 -0.58037 -0.53909 -0.52516 -0.51346 -0.49613 -0.47981 -0.46755 -0.45292 -0.42407 -0.41944 -0.40126 -0.39390 -0.38814 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2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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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 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.292284 -0.028082 -0.001435 -0.426175 -0.446637 0.060307 -0.488600 0.053586 -0.412173 -0.413156 -0.750883 -0.420808 -0.703658 -0.721730 -0.698392 -0.214959 -0.448036 -0.115463 0.232069 0.183237 0.190861 0.187134 0.188444 0.197902 0.185767 0.238107 0.187981 0.188119 0.201311 0.201341 0.184858 0.222121 0.203971 0.202981 0.210427 0.199888 0.207767 0.207013 0.212820 0.201264 0.204713 0.258471 0.231089 0.227875 0.210948 0.202658 0.196851 0.261233 0.239355 0.00000 -1.51753198e+00 9.69011406e-01 -4.59071349e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8572 2.4630 -1.1668 4.7229 -104.0292 -123.9050 -111.7377 2.8723 4.9018 4.6686 9.1948 -10.6810 1.4863 2.8723 4.9018 4.6686 -96.8025 16.8488 3.7843 -28.6521 -19.9800 -8.7126 -28.1565 -21.9458 2.7456 -10.9706 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-0.000002574 0.000009013 0.000038152 0.000006280 -0.000008619 -0.000016260 0.000035192 0.000001745 0.000017781 0.000007252 0.000011497 -0.000007791 0.000029420 -0.000020452 -0.000009248 0.000005286 -0.000001554 -0.000027502 0.000001377 -0.000002063 -0.000005003 -0.000016858 -0.000038732 -0.000005000 -0.000010957 0.000010100 0.000002867 -0.000016658 0.000015897 -0.000034621 -0.000009158 -0.000003800 -0.000000302 0.000038191 0.000008043 -0.000015556 0.000004446 -0.000007334 -0.000013800 -0.000000915 -0.000029763 0.000006620 -0.000011480 0.000002113 0.000020756 0.000010706 -0.000000346 0.000014301 0.000013394 -0.000014741 -0.000008836 -0.000030770 0.000028334 0.000009193 -0.000034765 0.000008864 0.000008548 0.000004234 -0.000004314 -0.000025346 -0.000010658 0.000010030 -0.000012623 -0.000085269 0.000012545 0.000026957 -0.000002720 0.000010816 0.000021868 -0.000040726 -0.000011337 -0.000005786 -0.000015923 0.000003278 0.000020238 -0.000000220 -0.000032175 0.000027428 -0.000013167 -0.000019625 0.000015881 0.000008654 -0.000005773 -0.000026418 0.000016468 0.000017785 -0.000013404 0.000009068 -0.000026347 0.000001321 -0.000026066 222.1772999999999 AuxInfo=1/0/N:13,14,15,11,9,10,12,17,4,5,18,16,7,3,6,8,2,1/E:(1,2)(5,6)/CRV:11.2,17.1/rA:49ON1CCCCCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s1s7;s6;s6;s3;s8;s9;s10;s12;s1;s16;s2s17;s3;s4;s4;s5;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000109401 EM64L-G09RevD.01 2-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C16H31NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:13,14,15,11,9,10,12,17,4,5,18,16,7,3,6,8,2,1/E:(1,2)(5,6)/CRV:11.2,17.1/rA:49ON1CCCCCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s1s7;s6;s6;s3;s8;s9;s10;s12;s1;s16;s2s17;s3;s4;s4;s5;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18695.inp" -scrdir="/scratch/" chk=000109401-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 000109401 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000328 0.000078 0.074643 0.015567 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.493911e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1440.1869732832 242 556 242 71 71 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 49 49 49 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 0 222.1772999999999 AuxInfo=1/0/N:13,14,15,11,9,10,12,17,4,5,18,16,7,3,6,8,2,1/E:(1,2)(5,6)/CRV:11.2,17.1/rA:49ON1CCCCCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s1s7;s6;s6;s3;s8;s9;s10;s12;s1;s16;s2s17;s3;s4;s4;s5;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.723067 0.000000 3.046340 4.514704 0.000000 4.252801 5.277532 1.555096 0.000000 4.386689 5.272466 2.639204 1.551873 0.000000 4.263631 4.188767 3.249594 2.635953 1.556638 0.000000 2.406063 5.163818 1.552775 2.575355 3.196585 3.934446 0.000000 1.489080 4.826297 2.591105 3.940398 4.469366 4.825151 1.539422 0.000000 4.836355 4.882723 4.550476 3.969090 2.560041 1.555412 4.851157 5.607722 0.000000 5.459673 4.396803 4.031073 3.243478 2.565971 1.555902 5.097469 5.995797 2.568278 0.000000 4.014815 5.181120 1.548457 2.534828 3.963218 4.597310 2.559400 3.239069 6.006983 5.043120 0.000000 2.507924 6.146575 3.971760 5.167733 5.583770 6.065035 2.594059 1.548125 6.618439 7.363213 4.509113 0.000000 4.195573 5.093701 4.743886 4.513399 3.217286 2.604247 4.553140 5.058138 1.546000 3.950107 6.284231 5.787566 0.000000 5.828606 3.736850 4.962968 4.533254 3.953732 2.608031 6.031561 6.629429 3.221910 1.546158 5.875585 8.040347 4.490688 0.000000 3.063560 6.756142 4.643512 5.510839 5.544962 6.053560 3.133471 2.596053 6.268493 7.512375 5.515611 1.543878 5.190156 8.263363 0.000000 1.457131 3.553326 4.224148 5.538602 5.719955 5.370636 3.736572 2.481434 5.879005 6.409399 4.903084 3.136861 5.208822 6.475646 3.860539 0.000000 2.407364 2.665277 4.919257 6.016057 5.925808 5.174616 4.729714 3.775870 5.479391 6.062815 5.750947 4.558400 4.893080 5.800351 5.006594 1.543143 0.000000 2.919603 1.192428 4.514866 5.467455 5.420808 4.469146 4.800159 4.187141 4.990825 5.042083 5.284055 5.334779 4.832058 4.587546 5.893656 2.509135 1.472882 0.000000 2.604456 3.408373 1.107912 2.176000 2.837938 2.868173 2.159491 2.685637 4.166460 3.587730 2.168247 4.206956 4.396451 4.228707 4.891173 3.611705 4.050430 3.470093 0.000000 4.891171 6.340153 2.179199 1.111673 2.177486 3.564706 2.791107 4.291046 4.729632 4.178834 2.798066 5.295612 5.165078 5.559010 5.577297 6.231519 6.879856 6.458408 3.086335 0.000000 4.985013 5.297720 2.171646 1.108938 2.184748 2.900553 3.513149 4.745993 4.372722 2.934844 2.656644 6.077270 5.195897 4.170974 6.545196 6.137343 6.488701 5.714221 2.545331 1.770342 0.000000 4.091251 5.670269 2.911218 2.181625 1.107661 2.187171 2.885717 4.129948 2.653172 3.506619 4.342944 5.002619 2.769855 4.779384 4.718810 5.500597 5.821004 5.589636 3.209215 2.498544 3.093830 0.000000 5.491424 6.182214 3.563907 2.173831 1.111225 2.175984 4.158013 5.516671 2.887972 2.713614 4.706917 6.564631 3.775556 4.231273 6.436545 6.829135 6.990456 6.427096 3.852040 2.452957 2.499786 1.767969 0.000000 3.343501 3.193531 2.829854 2.793883 2.182676 1.109957 3.478071 4.075994 2.161217 2.169544 4.171940 5.393371 2.717437 2.730711 5.541025 4.335452 4.111096 3.388615 2.144571 3.828260 3.118712 2.616499 3.083271 0.000000 3.368174 6.217676 2.189600 2.949108 3.760045 4.777965 1.109947 2.169566 5.693767 5.879758 2.701705 2.720986 5.401119 6.940514 3.262837 4.607598 5.739465 5.865914 3.071477 2.733860 3.871863 3.392709 4.546963 4.469435 0.000000 2.525047 5.325061 2.192509 2.689583 2.741160 3.485093 1.105252 2.145253 4.110771 4.853102 3.501724 2.902157 3.640579 5.844898 2.871398 3.972340 4.766435 4.913064 2.610834 2.920620 3.750854 2.111868 3.683315 3.179108 1.781730 0.000000 2.112708 4.764761 2.735070 4.255331 5.060085 5.366613 2.185623 1.114691 6.334200 6.331535 2.849874 2.174187 5.950757 6.866215 3.534544 2.612620 3.959632 4.222996 2.776480 4.623508 4.867259 4.916239 6.094943 4.548945 2.630153 3.067812 0.000000 5.746465 5.939751 5.122446 4.245592 2.715970 2.185085 5.415603 6.357931 1.110971 2.910481 6.546307 7.294848 2.186716 3.785546 6.832649 6.880266 6.563260 6.089583 4.924389 4.822158 4.617611 2.782830 2.611585 3.074539 6.114357 4.613030 7.119947 0.000000 5.355696 4.675344 5.292635 4.801054 3.502451 2.184143 5.708438 6.309026 1.107390 2.667999 6.682498 7.373083 2.166966 2.775849 7.076059 6.195403 5.525011 4.901868 4.727281 5.656694 5.039191 3.729872 3.784403 2.585949 6.624518 5.043671 6.960360 1.774862 0.000000 5.568571 4.559639 3.621215 2.798619 2.673718 2.186314 4.918611 5.885758 3.511034 1.108137 4.353643 7.318644 4.775025 2.165540 7.651495 6.523662 6.353810 5.276888 3.301741 3.703234 2.161348 3.748726 2.812735 2.598513 5.596050 4.892407 6.065685 3.813802 3.742315 0.000000 6.378431 5.457597 4.837494 3.776614 2.891668 2.182123 5.830203 6.861063 2.731849 1.111287 5.850352 8.155340 4.248709 2.190081 8.168915 7.401558 7.051909 6.083896 4.552583 4.525274 3.454669 3.786938 2.602669 3.078297 6.515766 5.473050 7.268948 2.641867 2.818669 1.774203 0.000000 4.727215 5.082198 2.199908 2.791237 4.212554 4.665888 3.523564 4.182588 6.179244 4.760100 1.105766 5.539494 6.691695 5.484672 6.540140 5.504336 6.142502 5.425838 2.499195 3.193318 2.450529 4.829774 4.837963 4.297651 3.758312 4.358555 3.727515 6.703626 6.736860 3.908993 5.566351 0.000000 3.787261 5.106360 2.218249 3.519223 4.830906 5.310734 2.801718 2.928281 6.653023 5.827368 1.106315 4.115139 6.763057 6.477241 5.352516 4.409530 5.402847 5.074299 2.554337 3.807491 3.704206 5.093541 5.674293 4.696139 2.956206 3.864206 2.198299 7.303924 7.273991 5.200169 6.722448 1.781848 0.000000 4.757076 6.266400 2.199668 2.775204 4.279677 5.210744 2.860437 3.738699 6.577679 5.681765 1.108116 4.752846 6.834942 6.685980 5.691864 5.735066 6.700074 6.331330 3.097120 2.580401 2.954530 4.570598 4.863326 4.953197 2.559109 3.771464 3.432033 6.975927 7.356565 4.952939 6.351737 1.788011 1.788837 0.000000 3.444339 6.946305 4.195741 5.347442 5.973231 6.666994 2.853776 2.162986 7.339250 7.902286 4.437938 1.108756 6.609207 8.694296 2.187836 4.082976 5.554498 6.225737 4.657019 5.274101 6.231400 5.421324 6.876653 6.077578 2.544122 3.347980 2.468321 7.929472 8.162623 7.733373 8.659665 5.519424 4.018501 4.445287 0.000000 2.771963 6.213453 4.755299 6.069869 6.483629 6.787010 3.532557 2.178805 7.302387 8.047172 5.173590 1.109067 6.408676 8.558674 2.180168 2.846044 4.319911 5.287423 4.811748 6.289459 6.912374 5.947155 7.509122 5.997704 3.749858 3.875270 2.466443 8.068151 7.952213 8.022548 8.906060 6.141430 4.588472 5.519665 1.770350 0.000000 5.080292 5.858371 5.845556 5.571996 4.202644 3.559740 5.578260 6.004718 2.201854 4.746654 7.387718 6.586229 1.106083 5.144024 5.814003 5.969049 5.520343 5.558869 5.489523 6.173121 6.236040 3.714126 4.602004 3.741174 6.387092 4.615827 6.933725 2.544990 2.488384 5.669358 4.890343 7.794369 7.851262 7.922345 7.441910 7.149554 0.000000 4.050561 5.685679 4.434353 4.179904 2.956050 2.913797 3.989877 4.632794 2.212444 4.398059 5.975209 5.196745 1.105806 5.209363 4.461480 5.240268 5.244175 5.336393 4.334295 4.631758 5.030377 2.171900 3.514451 3.080599 4.690207 2.954560 5.617075 2.552508 3.104443 5.060303 4.663127 6.520685 6.475473 6.378007 5.925059 5.936331 1.783312 0.000000 3.398670 4.271796 4.535004 4.658594 3.624962 2.844896 4.298111 4.488229 2.194998 4.177608 6.026276 5.249777 1.106686 4.471757 4.795386 4.237378 3.813586 3.857057 4.008753 5.418384 5.332602 3.246498 4.403435 2.504114 5.263560 3.522042 5.328367 3.109367 2.545037 4.929933 4.718287 6.454458 6.343702 6.699135 6.173762 5.725318 1.792019 1.781572 0.000000 6.114580 4.047811 5.669484 5.243804 4.392848 2.911077 6.545890 7.073083 2.954102 2.210797 6.734599 8.389803 4.161637 1.105838 8.448668 6.712832 5.866055 4.767107 4.909191 6.248652 5.039241 5.052013 4.637974 3.080895 7.499761 6.203256 7.426120 3.510766 2.173061 3.102701 2.558227 6.449467 7.301185 7.544702 9.133566 8.875929 4.606190 5.040564 4.184205 0.000000 6.810632 4.435422 5.700562 5.183533 4.746770 3.561282 6.904206 7.541751 4.203266 2.199306 6.421782 8.995682 5.549735 1.106341 9.290002 7.409302 6.723989 5.419792 5.015769 6.157346 4.615273 5.668524 4.864272 3.759025 7.757606 6.795163 7.683815 4.606576 3.719783 2.489320 2.538292 5.863798 7.051861 7.201022 9.596987 9.513095 6.160427 6.251253 5.573633 1.781353 0.000000 5.191513 2.684715 4.615614 4.539870 4.200207 2.863316 5.679434 6.059889 3.640185 2.198427 5.436788 7.504381 4.637499 1.105702 7.871929 5.663899 4.946271 3.632411 3.717504 5.632372 4.223697 4.962359 4.718899 2.536468 6.648788 5.625277 6.187421 4.422582 3.251844 2.540025 3.113839 5.053992 5.879394 6.363990 8.187627 7.915651 5.372224 5.344774 4.356118 1.784773 1.790334 0.000000 2.694684 6.193983 4.759250 5.577042 5.368458 5.621687 3.396263 2.808164 5.645679 7.113465 5.829217 2.190867 4.433873 7.733202 1.104824 3.428674 4.315351 5.274766 4.786414 5.822681 6.589544 4.539585 6.292523 5.067057 3.832820 2.923498 3.820077 6.283697 6.358340 7.393144 7.775111 6.765874 5.706341 6.170854 3.105237 2.588654 4.971287 3.838295 3.940601 7.799759 8.798941 7.341646 0.000000 3.542873 7.115938 4.411299 5.013745 4.995531 5.731867 2.891394 2.929650 5.941890 7.200083 5.351771 2.203421 4.951300 8.125952 1.104476 4.612157 5.681235 6.382213 4.845652 4.920803 6.098019 4.085912 5.770493 5.407690 2.823866 2.443847 3.921591 6.350936 6.860901 7.322842 7.744217 6.381304 5.390453 5.377080 2.515501 3.105529 5.592661 4.058652 4.788079 8.333137 9.131809 7.866391 1.783649 0.000000 4.023792 7.708066 5.701493 6.570059 6.603428 7.129386 4.174305 3.545772 7.258402 8.603419 6.472268 2.195884 6.086846 9.340413 1.104926 4.586560 5.747890 6.775829 5.969563 6.561194 7.611141 5.731999 7.455723 6.624630 4.155372 3.945167 4.354527 7.789032 8.052873 8.754380 9.240509 7.523137 6.230877 6.575714 2.574823 2.472305 6.595602 5.339937 5.698548 9.489423 10.376220 8.938592 1.791949 1.784063 0.000000 2.133192 4.565924 5.061623 6.367322 6.491788 6.226561 4.293386 2.899747 6.573337 7.372592 5.729990 2.977362 5.687346 7.471930 3.544534 1.111040 2.169872 3.446564 4.582878 6.958573 7.061230 6.117317 7.590440 5.243764 5.030391 4.443054 3.134051 7.539934 6.919232 7.535733 8.321745 6.432916 5.176706 6.453983 3.961108 2.389531 6.329073 5.629400 4.719034 7.629081 8.438017 6.694737 3.100721 4.479380 4.039649 0.000000 2.123746 3.614662 4.241551 5.690708 6.137444 5.851107 3.957807 2.656649 6.579802 6.721453 4.567926 3.417328 6.089085 6.755339 4.484179 1.111593 2.197331 2.761752 3.650175 6.365613 6.163923 6.051770 7.242016 4.792931 4.727990 4.463386 2.298224 7.576477 6.887691 6.667911 7.768072 5.097477 3.881274 5.429728 4.152362 3.036581 6.922225 6.108528 5.155263 7.134987 7.589525 5.857761 4.271846 5.215741 5.178224 1.803243 0.000000 2.603694 3.193236 5.200312 6.109944 5.750881 4.946054 4.868945 4.071475 4.944599 5.974047 6.258345 4.710329 4.153949 5.756922 4.807056 2.166811 1.105971 2.105426 4.387265 6.954278 6.676989 5.518369 6.770939 3.989376 5.894120 4.650749 4.522050 6.004355 4.972184 6.435371 6.863475 6.703812 6.048761 7.147371 5.780638 4.573737 4.637218 4.562057 3.048752 5.643314 6.757476 5.051980 3.934061 5.427049 5.526556 2.512186 3.097749 0.000000 3.373996 3.208722 5.927541 7.078912 7.023827 6.223497 5.727580 4.632062 6.478383 7.025208 6.626548 5.248977 5.868708 6.609388 5.742416 2.183316 1.106386 2.113617 5.051293 7.942076 7.508099 6.925396 8.083860 5.157930 6.692810 5.815873 4.683454 7.571967 6.424502 7.311173 8.023269 6.980953 6.160642 7.589349 6.226435 4.801417 6.396589 6.261779 4.769092 6.630391 7.470694 5.696752 5.056618 6.528252 6.351753 2.460959 2.570993 1.787116 0.000000 C16H31NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:13,14,15,11,9,10,12,17,4,5,18,16,7,3,6,8,2,1/E:(1,2)(5,6)/CRV:11.2,17.1/rA:49ON1CCCCCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s1s7;s6;s6;s3;s8;s9;s10;s12;s1;s16;s2s17;s3;s4;s4;s5;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4150821 0.2756228 0.2375817 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= 14535 NPrTT= 71347 LenC2= 13436 LenP2D= 42109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.97D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 237 238 239 239 239 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -756.730484804780 -756.832802067069 -0.102317262289 -757.087406223810 -0.254604156741 -756.040475082490 1.046931141319 -757.055533540298 -1.015058457808 -757.200802246969 -0.145268706671 -757.200990730100 -0.000188483131 -757.201278410272 -0.000287680173 -757.201306975275 -0.000028565003 -757.201210420918 0.000096554358 -757.201211536497 -0.000001115579 -757.201210126209 0.000001410288 -757.201211991712 -0.000001865503 -757.201212033683 -0.000000041972 -757.201212034150 -0.000000000467 -757.201212034287 -0.000000000136 -757.201212034312 -0.000000000025 -757.201212034 17 7.529763468772e+02 -4.639508241695e+03 1.689143709500e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197656 IEndB= 197656 NGot= 402653184 MDV= 402530975 LenX= 402530975 LenY= 402471970 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652448 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= 840000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 1.77D+02 3.38D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.17D+02 4.30D+00. 147 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 5.71D-01 7.21D-02. 147 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 1.18D-04 8.32D-04. 54 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 6.35D-09 9.49D-06. 3 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.98D-13 4.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 645 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.958 2.165 171.899 -9.347 3.726 167.429 300.687 -3.960 270.206 -21.903 3.367 271.781 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7109.600S Wed Aug 2 09:44:10 2017 -18.76808 -14.01349 -9.96718 -9.95292 -9.95047 -9.95026 -9.89990 -9.88706 -9.88505 -9.88357 -9.87662 -9.87508 -9.87404 -9.87271 -9.87266 -9.86919 -9.86865 -9.85664 -0.93880 -0.83688 -0.74737 -0.72810 -0.71290 -0.69815 -0.65484 -0.65104 -0.63385 -0.59556 -0.58912 -0.58037 -0.53909 -0.52516 -0.51346 -0.49612 -0.47981 -0.46755 -0.45292 -0.42407 -0.41945 -0.40126 -0.39389 -0.38814 -0.38569 -0.38226 -0.37353 -0.36980 -0.36094 -0.35598 -0.34950 -0.33736 -0.32979 -0.32267 -0.32027 -0.31348 -0.30906 -0.30394 -0.30189 -0.29996 -0.29388 -0.29209 -0.29032 -0.28772 -0.27649 -0.27286 -0.26999 -0.26835 -0.25790 -0.24551 -0.24191 -0.24149 -0.21312 -0.01540 -0.00945 0.04950 0.05903 0.07432 0.08116 0.08593 0.09392 0.09907 0.10535 0.11133 0.11576 0.11829 0.12398 0.12833 0.13591 0.13668 0.14008 0.14482 0.14825 0.15074 0.15477 0.15887 0.16174 0.16766 0.16887 0.17364 0.17540 0.17986 0.18280 0.18706 0.18870 0.19378 0.19800 0.20166 0.20304 0.20831 0.21132 0.21387 0.21704 0.22124 0.22596 0.23300 0.23736 0.23971 0.24536 0.24707 0.25109 0.26437 0.26843 0.28147 0.28591 0.28707 0.29501 0.30426 0.31027 0.31167 0.31901 0.32960 0.33320 0.33623 0.33946 0.34487 0.35477 0.36036 0.36741 0.37085 0.37769 0.38760 0.39307 0.40163 0.40913 0.41101 0.42114 0.43303 0.44018 0.44810 0.45767 0.46822 0.47677 0.48098 0.48364 0.49620 0.49959 0.50415 0.50958 0.51707 0.52832 0.54711 0.56035 0.56980 0.57577 0.59549 0.61479 0.61896 0.64455 0.67558 0.68487 0.71913 0.75935 0.79494 0.79912 0.83367 0.85464 0.87378 0.88603 0.89323 0.89448 0.91593 0.93558 0.94004 0.95278 0.96709 0.96808 1.00335 1.00546 1.02693 1.03990 1.05562 1.06512 1.07136 1.07364 1.08117 1.08973 1.09834 1.10251 1.10924 1.11381 1.13023 1.13451 1.14624 1.15737 1.16266 1.16617 1.18307 1.19878 1.20733 1.22555 1.25962 1.27175 1.28739 1.30312 1.31742 1.33474 1.35689 1.36094 1.37995 1.39684 1.42642 1.42835 1.46787 1.52112 1.76845 22.42562 22.47702 22.51075 22.53784 22.56595 22.60518 22.61121 22.62253 22.63683 22.66047 22.67598 22.68625 22.70070 22.71659 22.71836 22.72031 31.50040 41.54279 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.292351 -0.028140 -0.000915 -0.426455 -0.446395 0.060064 -0.488757 0.053583 -0.412250 -0.412911 -0.750914 -0.420924 -0.703664 -0.721740 -0.698352 -0.214787 -0.448178 -0.115377 0.231970 0.183252 0.190858 0.187138 0.188397 0.197945 0.185779 0.238136 0.187882 0.188119 0.201322 0.201308 0.184801 0.222111 0.203980 0.202973 0.210467 0.199936 0.207778 0.207021 0.212837 0.201255 0.204704 0.258447 0.231113 0.227873 0.210942 0.202644 0.196816 0.261273 0.239388 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 O N C C C C C C C C C C C C C C C C -0.292351 -0.028140 0.231055 -0.052345 -0.070861 0.258009 -0.064843 0.241465 -0.022809 -0.026802 -0.121850 -0.010520 -0.076028 -0.057334 -0.028424 0.184673 0.052482 -0.115377 0.00000 -1.80832168e+00 7.25059090e-02 4.20669385e-01 1.94957882e+02 2.16493409e+00 1.71899044e+02 -9.34673619e+00 3.72646233e+00 1.67429125e+02 -13.1139 -8.3474 -0.0006 -0.0003 0.0002 6.9319 15.4162 25.6937 29.2671 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0117 24.7722 29.1507 35.3195 54.5355 66.9912 72.6138 78.7966 81.5067 98.6359 114.3444 161.9065 169.9913 191.5244 195.5528 204.7221 214.3587 221.0232 224.1549 250.1086 258.0449 284.7436 288.3497 310.5439 342.3366 358.8275 372.0157 387.4353 419.5534 434.0576 445.9734 496.0329 531.8398 565.8391 587.9029 717.2894 742.1219 761.9988 766.1831 783.2859 827.2302 832.4114 861.0810 870.6495 879.5263 888.2411 910.9198 937.0798 946.5228 964.6374 992.0230 1008.6344 1015.7565 1030.1939 1035.6415 1043.1034 1047.7149 1054.6614 1065.3069 1069.1493 1081.8815 1091.9082 1116.5641 1142.5914 1152.9876 1155.9784 1166.0153 1187.3244 1196.5562 1222.8497 1234.3404 1245.1292 1247.7738 1261.1175 1267.5907 1277.0946 1291.7899 1299.6715 1306.8743 1315.9082 1322.9928 1327.5795 1334.6300 1345.4995 1346.5986 1353.3870 1359.9189 1364.5547 1378.1261 1384.3966 1388.3599 1390.5551 1398.5904 1434.7345 1444.3394 1458.4497 1462.8522 1467.1225 1468.3354 1469.5125 1474.9758 1476.2557 1476.3913 1479.7040 1482.9041 1483.1454 1485.1622 1492.5344 1492.8160 2205.9386 2921.1565 2936.3174 2945.9669 2953.3166 2957.0336 2962.2765 2964.6510 2970.7739 2971.1164 2973.6957 2974.3724 2981.6336 2986.9248 2987.6205 2993.8271 3007.1006 3009.7702 3014.6341 3018.5141 3021.0312 3025.8624 3049.6887 3056.6717 3063.0739 3065.6642 3066.2183 3066.5361 3066.7434 3074.8596 3080.9565 3085.4377 3.8182 3.3331 3.5865 4.6000 3.6851 3.1462 2.1276 3.2072 2.3015 3.7025 2.2466 2.0248 2.5175 1.3998 1.5050 1.6196 1.7960 1.6130 1.7125 2.3553 2.0360 2.1246 2.0763 2.7338 2.3538 2.3580 3.2406 2.2085 2.6746 2.4203 2.5218 2.6560 2.7549 3.4966 2.8028 1.7694 2.0858 1.4322 1.2105 1.3308 1.8463 2.8875 2.0416 2.1789 2.0223 1.6380 1.9001 2.2928 1.6816 1.4657 1.6599 1.3495 2.2566 1.8092 1.6650 2.3270 2.5185 2.2758 1.9572 2.5802 1.9784 2.2678 2.0643 2.1356 2.0566 2.1878 2.1393 1.1540 1.2983 1.3886 1.2124 1.2431 1.2831 1.2671 1.2732 1.2778 1.2753 1.2352 1.2646 1.2058 1.3700 1.4120 1.3264 1.4104 1.4922 1.4677 1.4647 1.4498 1.3624 1.2110 1.2072 1.2269 1.2013 1.0895 1.0835 1.0718 1.0770 1.0736 1.0756 1.0746 1.0506 1.0630 1.0450 1.0523 1.0444 1.0728 1.0571 1.0575 1.0558 12.4367 1.0817 1.0549 1.0627 1.0626 1.0645 1.0565 1.0458 1.0521 1.0480 1.0381 1.0615 1.0758 1.0442 1.0930 1.0853 1.0929 1.0643 1.0966 1.0995 1.0969 1.0964 1.0963 1.0979 1.0990 1.0993 1.0986 1.0995 1.1005 1.1004 1.0997 1.1000 0.0004 0.0012 0.0018 0.0034 0.0065 0.0083 0.0066 0.0117 0.0090 0.0212 0.0173 0.0313 0.0429 0.0303 0.0339 0.0400 0.0486 0.0464 0.0507 0.0868 0.0799 0.1015 0.1017 0.1553 0.1625 0.1789 0.2642 0.1953 0.2774 0.2687 0.2955 0.3850 0.4591 0.6596 0.5708 0.5364 0.6768 0.4899 0.4187 0.4811 0.7444 1.1788 0.8919 0.9731 0.9217 0.7614 0.9290 1.1862 0.8876 0.8035 0.9624 0.8089 1.3718 1.1313 1.0522 1.4917 1.6289 1.4914 1.3087 1.7377 1.3644 1.5931 1.5163 1.6427 1.6108 1.7225 1.7137 0.9585 1.0952 1.2234 1.0884 1.1355 1.1770 1.1873 1.2054 1.2279 1.2538 1.2293 1.2725 1.2302 1.4128 1.4663 1.3921 1.5044 1.5943 1.5840 1.5960 1.5905 1.5245 1.3675 1.3710 1.3978 1.3845 1.3214 1.3317 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