Gaussian 09 GINC-KIMIK2028 CBGUSER 000063409 EM64L-G09RevD.01 2-Jun-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 326.2435999999998 0 1 AuxInfo=1/0/N:26,10,24,25,21,20,8,9,22,23,19,18,6,7,11,13,17,15,14,12,16,3,5,4,1,2/E:(3,4)(7,8)(9,10)(13,14)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1/rA:49O1O1NNNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s8s9;s3;s1s4s11;s4s5;s4;s14;s2s5s15;s5;s14;s15;s18;s19s20;s17;s17;s22;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3109.inp" -scrdir="/scratch/" chk=000063409.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 000063409 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 16 14 14 14 12 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 12 16 6 7 11 12 13 14 13 16 17 8 27 28 9 29 30 10 31 32 10 33 34 35 36 12 37 38 39 40 15 18 16 19 22 23 20 41 21 42 21 43 44 24 45 25 46 26 47 26 48 49 1.2333 1.2292 1.4696 1.4697 1.4625 1.4057 1.4674 1.4313 1.4611 1.3994 1.4438 1.5295 1.0988 1.0922 1.5296 1.0981 1.0968 1.5245 1.0974 1.096 1.5243 1.0975 1.0959 1.097 1.0955 1.5126 1.0956 1.0956 1.0972 1.0944 1.4038 1.4064 1.486 1.4065 1.3917 1.3916 1.3974 1.0856 1.3918 1.0872 1.3874 1.0862 1.0857 1.3949 1.0847 1.3948 1.0856 1.3948 1.0862 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 6 6 7 12 12 13 13 13 16 3 3 3 8 8 27 3 3 3 9 9 29 6 6 6 10 10 31 7 7 7 10 10 33 8 8 8 9 9 35 3 3 3 12 12 37 1 1 4 4 4 4 5 5 39 4 4 15 14 14 16 2 2 5 5 5 22 14 14 20 15 15 21 18 18 21 19 19 20 17 17 24 17 17 25 22 22 26 23 23 26 24 24 25 3 3 3 4 4 4 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 13 13 13 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 23 23 23 24 24 24 25 25 25 26 26 26 7 11 11 13 14 14 16 17 17 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 10 33 34 33 34 34 9 35 36 35 36 36 12 37 38 37 38 38 4 11 11 5 39 40 39 40 40 15 18 18 16 19 19 5 15 15 22 23 23 20 41 41 21 42 42 21 43 43 20 44 44 24 45 45 25 46 46 26 47 47 26 48 48 25 49 49 111.1896 110.4728 110.4714 122.0102 122.5224 115.4008 119.5157 118.3649 121.5753 111.1469 110.2692 114.053 109.032 105.7197 106.3547 111.1484 110.8617 109.7445 109.5709 108.1375 107.2609 111.3358 109.5894 109.7705 109.528 109.5372 106.9791 111.323 109.5475 109.746 109.4573 109.7118 106.9536 110.4584 109.5029 110.0904 109.5038 110.1042 107.1166 106.1011 111.4282 110.8785 111.1375 107.842 109.3647 125.6013 118.2443 116.1424 115.8316 107.3997 106.8202 108.3178 108.9782 109.3624 119.8773 122.0772 118.0055 121.718 120.3725 117.8472 125.8221 117.8767 116.2931 119.7576 119.783 120.4594 121.3407 121.4928 117.1527 120.5825 121.3996 118.0175 120.0876 119.8662 120.0449 119.605 120.1705 120.2243 119.7662 122.9331 117.2066 119.7718 122.6801 117.5247 120.0081 120.0403 119.947 120.0037 120.0372 119.9581 119.9907 120.0054 120.0039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 13 13 14 14 12 12 12 14 14 14 12 12 13 13 16 16 16 17 17 17 13 13 17 17 13 13 16 16 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 3 3 37 37 38 38 4 4 18 18 4 4 15 15 14 14 19 19 14 14 16 16 5 5 23 23 5 5 22 22 14 14 41 41 15 15 42 42 18 18 43 43 17 17 45 45 17 17 46 46 22 22 47 47 23 23 48 48 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 13 13 13 13 13 13 16 16 16 16 17 17 17 17 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 8 27 28 8 27 28 9 29 30 9 29 30 12 37 38 12 37 38 1 11 1 11 5 39 40 5 39 40 15 18 15 18 4 39 40 4 39 40 2 15 2 15 22 23 22 23 10 31 32 10 31 32 10 31 32 10 33 34 10 33 34 10 33 34 9 35 36 9 35 36 9 35 36 8 35 36 8 35 36 8 35 36 1 4 1 4 1 4 16 19 16 19 20 41 20 41 2 5 2 5 21 42 21 42 24 45 24 45 25 46 25 46 21 43 21 43 20 44 20 44 19 44 19 44 26 47 26 47 26 48 26 48 25 49 25 49 24 49 24 49 58.9533 -62.0822 178.3439 -178.0136 60.9509 -58.623 -58.963 63.1629 -178.5323 178.003 -59.871 58.4338 60.0045 -61.0924 176.8391 -176.5455 62.3576 -59.7108 150.0093 -28.7041 -33.0956 148.191 -144.6325 94.1944 -23.0447 38.2655 -82.9077 159.8533 164.0989 -18.2486 -18.8154 158.837 -35.9744 84.705 -156.4026 152.3493 -86.9713 31.9212 -166.1814 12.7592 5.2194 -175.84 -158.5006 21.5357 30.0029 -149.9608 -55.7994 65.5273 -177.26 65.96 -172.7134 -55.5006 179.9468 -58.7265 58.4862 55.8149 -65.3864 177.4706 -67.0572 171.7415 54.5985 176.3376 55.1363 -62.0067 52.3226 -68.352 174.1314 -69.0399 170.2855 52.769 173.919 53.2444 -64.2722 -52.324 68.3501 -174.1247 68.93 -170.3959 -52.8707 -173.9996 -53.3255 64.1997 29.9942 -151.1933 151.2781 -29.9094 -88.8605 89.952 -4.2887 178.6438 177.9642 0.8967 -178.5658 0.0446 -0.8713 177.7391 -173.2665 7.7052 3.8723 -175.1561 -0.4111 179.3519 -177.5901 2.1729 -179.9764 3.6498 -0.0129 -176.3867 179.9749 1.7781 0.0115 -178.1854 0.3457 179.9304 -178.3226 1.2621 -0.1359 -179.95 -179.9067 0.2792 0.1693 179.9833 -179.4146 0.3994 0.0099 -179.2103 176.588 -2.6322 -0.007 -179.6438 178.2817 -1.3551 -0.0054 -179.9127 179.2155 -0.6918 0.004 179.9113 179.6411 -0.4517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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= 20503 NPrTT= 104811 LenC2= 16985 LenP2D= 52221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.04D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00271 0.00310 0.00631 0.00666 0.00845 0.00966 0.01106 0.01124 0.01281 0.01442 0.01573 0.01696 0.01723 0.01835 0.01869 0.01969 0.02051 0.02074 0.02106 0.02148 0.02156 0.02159 0.02160 0.02165 0.02179 0.02186 0.02187 0.02197 0.02205 0.02234 0.02332 0.03121 0.03665 0.04096 0.04170 0.04401 0.04545 0.04897 0.04987 0.05080 0.05587 0.05657 0.05933 0.06134 0.06642 0.06774 0.07181 0.07941 0.08019 0.08073 0.08570 0.08923 0.09164 0.09258 0.09794 0.10366 0.10812 0.11987 0.12348 0.13894 0.15069 0.15272 0.15832 0.15977 0.15994 0.15998 0.16000 0.16003 0.16015 0.16032 0.16075 0.18404 0.19557 0.21328 0.21593 0.21923 0.22013 0.22225 0.22616 0.22987 0.23890 0.24306 0.24668 0.24752 0.24995 0.26017 0.27405 0.28142 0.29051 0.29111 0.29444 0.31664 0.32462 0.33007 0.33624 0.33888 0.33938 0.33968 0.33973 0.33987 0.34028 0.34037 0.34120 0.34125 0.34163 0.34194 0.34359 0.34425 0.34675 0.34776 0.35102 0.35166 0.35241 0.35254 0.35262 0.35274 0.35311 0.35333 0.35414 0.35670 0.36092 0.38327 0.39346 0.39781 0.41026 0.41338 0.42302 0.42668 0.44019 0.44683 0.45361 0.45854 0.46373 0.46418 0.46589 0.46974 0.47342 0.48652 0.55800 0.86209 0.90221 RFO step: Lambda=-5.13302023D-08. 1 2 0.00115552 0.00000069 0.00000041 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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-0.00008 -0.00005 0.00001 0.00016 0.00012 0.00008 0.00017 0.00013 0.00010 0.00019 0.00014 0.00011 0.00088 0.00108 0.00094 0.00114 0.00086 0.00106 0.00015 -0.00005 0.00025 0.00004 0.00004 -0.00004 -0.00006 -0.00014 -0.00022 -0.00010 -0.00002 0.00010 0.00003 0.00000 -0.00016 -0.00019 0.00007 0.00022 0.00026 0.00041 -0.00001 -0.00020 -0.00020 -0.00039 0.00001 0.00009 0.00009 0.00017 -0.00008 0.00002 -0.00005 0.00005 0.00006 -0.00004 -0.00002 -0.00012 -0.00011 -0.00016 -0.00025 -0.00030 -0.00003 -0.00001 0.00016 0.00019 -0.00012 0.00006 -0.00006 0.00012 0.00019 0.00000 0.00016 -0.00002 2.37957 2.39476 2.80912 2.80808 2.76652 2.67884 2.78573 2.71498 2.80300 2.67057 2.71919 2.91248 2.12520 2.08212 2.91375 2.12392 2.09156 2.92007 2.09090 2.09192 2.92077 2.09152 2.09212 2.09825 2.09068 2.92492 2.12863 2.09400 2.09561 2.06887 2.69960 2.67602 2.83445 2.67619 2.68390 2.68382 2.66548 2.05986 2.65885 2.06859 2.67716 2.07032 2.06871 2.66393 2.06247 2.66840 2.07116 2.67380 2.07020 2.66898 2.07036 2.06947 1.95507 1.97929 1.95436 2.16587 2.15786 1.95730 2.03018 2.09185 2.15428 1.93495 1.92640 1.88796 1.90677 1.91697 1.89020 1.93421 1.94295 1.89349 1.90016 1.91808 1.87398 1.93860 1.89196 1.90561 1.91500 1.93217 1.87909 1.93273 1.89511 1.90748 1.91194 1.93404 1.88141 1.91968 1.91018 1.92998 1.90874 1.92774 1.86668 1.97503 1.96025 1.88503 1.88967 1.88964 1.85956 2.11659 2.14507 2.02146 1.93571 1.88557 1.92922 1.91797 1.89657 1.89853 2.03206 2.15706 2.09385 2.12918 2.08748 2.06125 2.14851 2.13335 2.00082 2.10550 2.09434 2.08317 2.08436 2.09139 2.10740 2.10292 2.05410 2.12574 2.11181 2.07799 2.09338 2.08544 2.09872 2.09895 2.09140 2.08978 2.10190 2.09945 2.10549 2.07758 2.10994 2.07919 2.09404 2.10095 2.08431 2.09781 2.08129 2.10113 2.10074 1.01661 -1.09861 3.11944 -3.03355 1.13442 -0.93072 -1.02433 1.09324 -3.13160 3.01264 -1.15298 0.90537 1.24280 -0.90337 -2.94885 -2.80699 1.33002 -0.71545 3.13422 -0.02017 0.06866 -3.08573 -2.04656 2.13363 0.05821 1.02670 -1.07630 3.13147 2.56351 -0.60009 -0.51011 2.60947 -0.88441 1.19926 -3.00842 2.37861 -1.82090 0.25460 -2.95297 0.22214 0.06240 -3.04567 -2.60981 0.51153 0.66225 -2.49959 -0.97407 1.13111 -3.10966 1.15268 -3.02532 -0.98290 -3.05959 -0.95440 1.08801 0.98666 -1.11316 3.12202 -1.15591 3.02744 0.97944 3.07930 0.97947 -1.06853 0.94232 -1.15504 3.07613 -1.14919 3.03663 0.98462 3.06244 0.96508 -1.08694 -0.94690 1.15133 -3.08203 1.14286 -3.04209 -0.99227 -3.06668 -0.96844 1.08137 -0.05419 3.10043 2.13058 -0.99799 -2.14309 1.01153 -0.16222 3.09165 3.00053 -0.02878 -3.08735 0.06215 0.03150 -3.10219 -2.79223 0.31617 0.23870 -2.93609 0.00445 3.11522 -3.02921 0.08156 3.11135 -0.04561 -0.01011 3.11611 -3.10225 0.07900 0.01935 -3.08259 -0.01017 3.12928 3.12344 -0.02029 0.01679 -3.13859 -3.09269 0.03511 -0.01404 3.14134 3.12971 0.00191 -0.00476 -3.14118 -3.13088 0.01589 -0.01377 -3.13870 3.08880 -0.03613 0.01045 -3.13856 -3.13636 -0.00219 -0.00115 -3.13533 3.12365 -0.01052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000009 0.004744 0.001156 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.493227e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 12 16 6 7 11 12 13 14 13 16 17 8 27 28 9 29 30 10 31 32 10 33 34 35 36 12 37 38 39 40 15 18 16 19 22 23 20 41 21 42 21 43 44 24 45 25 46 26 47 26 48 49 1.2592 1.2672 1.4866 1.486 1.4641 1.4176 1.4741 1.4367 1.4832 1.4132 1.4389 1.5412 1.1246 1.1018 1.5419 1.1239 1.1068 1.5452 1.1065 1.107 1.5456 1.1068 1.1071 1.1103 1.1063 1.5478 1.1264 1.1081 1.1089 1.0948 1.4286 1.4161 1.4999 1.4162 1.4202 1.4202 1.4105 1.09 1.407 1.0946 1.4166 1.0956 1.0947 1.4097 1.0914 1.412 1.096 1.4149 1.0955 1.4124 1.0956 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 6 6 7 12 12 13 13 13 16 3 3 3 8 8 27 3 3 3 9 9 29 6 6 6 10 10 31 7 7 7 10 10 33 8 8 8 9 9 35 3 3 3 12 12 37 1 1 4 4 4 4 5 5 39 4 4 15 14 14 16 2 2 5 5 5 22 14 14 20 15 15 21 18 18 21 19 19 20 17 17 24 17 17 25 22 22 26 23 23 26 24 24 25 3 3 3 4 4 4 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 13 13 13 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 23 23 23 24 24 24 25 25 25 26 26 26 7 11 11 13 14 14 16 17 17 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 10 33 34 33 34 34 9 35 36 35 36 36 12 37 38 37 38 38 4 11 11 5 39 40 39 40 40 15 18 18 16 19 19 5 15 15 22 23 23 20 41 41 21 42 42 21 43 43 20 44 44 24 45 45 25 46 46 26 47 47 26 48 48 25 49 49 112.0205 113.3979 111.9645 124.0894 123.6441 112.1441 116.3177 119.8666 123.4254 110.8681 110.3742 108.1674 109.25 109.8375 108.2985 110.8228 111.3232 108.4842 108.8712 109.8986 107.3746 111.075 108.4049 109.182 109.7173 110.7051 107.6643 110.7373 108.5817 109.292 109.5448 110.812 107.7972 109.9877 109.4476 110.5784 109.3639 110.4485 106.9553 113.1551 112.309 108.0072 108.2795 108.2656 106.546 121.2755 122.8961 115.8242 110.912 108.0276 110.5319 109.8938 108.6721 108.7767 116.4228 123.597 119.9684 121.997 119.6024 118.0976 123.0975 122.2372 114.6361 120.638 120.0009 119.3512 119.4248 119.8275 120.7461 120.49 117.6924 121.7933 121.0002 119.0566 119.943 119.4853 120.2445 120.2654 119.8314 119.7351 120.4275 120.2924 120.6374 119.0316 120.8933 119.1223 119.9837 120.3776 119.4183 120.1972 119.2445 120.3889 120.3652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 13 13 14 14 12 12 12 14 14 14 12 12 13 13 16 16 16 17 17 17 13 13 17 17 13 13 16 16 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 3 3 37 37 38 38 4 4 18 18 4 4 15 15 14 14 19 19 14 14 16 16 5 5 23 23 5 5 22 22 14 14 41 41 15 15 42 42 18 18 43 43 17 17 45 45 17 17 46 46 22 22 47 47 23 23 48 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 13 13 13 13 13 13 16 16 16 16 17 17 17 17 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 8 27 28 8 27 28 9 29 30 9 29 30 12 37 38 12 37 38 1 11 1 11 5 39 40 5 39 40 15 18 15 18 4 39 40 4 39 40 2 15 2 15 22 23 22 23 10 31 32 10 31 32 10 31 32 10 33 34 10 33 34 10 33 34 9 35 36 9 35 36 9 35 36 8 35 36 8 35 36 8 35 36 1 4 1 4 1 4 16 19 16 19 20 41 20 41 2 5 2 5 21 42 21 42 24 45 24 45 25 46 25 46 21 43 21 43 20 44 20 44 19 44 19 44 26 47 26 47 26 48 26 48 25 49 25 49 24 49 24 58.2315 -62.9643 178.7177 -173.8446 64.9596 -53.3584 -58.6766 62.6511 -179.4127 172.641 -66.0314 51.9049 71.2293 -51.7414 -168.9387 -160.8177 76.2115 -40.9857 179.6384 -1.0834 3.9801 -176.7416 -117.269 122.2379 3.3336 58.8294 -61.6638 179.432 146.898 -34.3574 -29.2207 149.5239 -50.6796 68.7001 -172.3779 136.2461 -104.3742 14.5478 -169.1984 12.7293 3.6041 -174.4682 -149.5353 29.3152 37.9056 -143.244 -55.8041 64.8123 -178.1642 66.0519 -173.3317 -56.3082 -175.2937 -54.6773 62.3462 56.5322 -63.7774 178.8794 -66.2289 173.4615 56.1183 176.4264 56.1167 -61.2265 53.9967 -66.1751 176.2495 -65.8415 173.9867 56.4114 175.4695 55.2977 -62.2777 -54.2626 65.9598 -176.5923 65.4712 -174.3064 -56.8586 -175.7184 -55.496 61.9518 -3.1553 177.5794 122.0192 -57.2461 -122.8392 57.8955 -9.3035 177.1414 171.9036 -1.6515 -176.8941 3.5631 1.8081 -177.7346 -159.9702 18.1206 13.6778 -168.2314 0.2533 178.4889 -173.5517 4.6839 178.2634 -2.6254 -0.5944 178.5168 -177.7456 4.5379 1.1196 -176.5969 -0.5833 179.2894 178.9551 -1.1721 0.9668 -179.829 -177.1951 2.0091 -0.8081 179.9878 179.3203 0.1162 -0.2669 -179.9673 -179.3718 0.9277 -0.7872 -179.8339 176.9658 -2.0809 0.6054 -179.8301 -179.6968 -0.1323 -0.0766 -179.6412 178.9626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.2435999999998 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AuxInfo=1/0/N:26,10,24,25,21,20,8,9,22,23,19,18,6,7,11,13,17,15,14,12,16,3,5,4,1,2/E:(3,4)(7,8)(9,10)(13,14)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1/rA:49O1O1NNNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s8s9;s3;s1s4s11;s4s5;s4;s14;s2s5s15;s5;s14;s15;s18;s19s20;s17;s17;s22;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.027667 0.000000 2.823018 7.362913 0.000000 2.334202 4.115522 3.792888 0.000000 4.582673 2.357730 5.338518 2.435938 0.000000 3.079198 8.351407 1.486554 4.420969 6.333627 0.000000 4.263463 8.098787 1.486045 4.929567 5.997360 2.464693 0.000000 4.133291 9.657433 2.493454 5.818395 7.713377 1.541182 2.933417 0.000000 5.096839 9.430094 2.492930 6.221796 7.430012 2.937188 1.541870 2.531656 0.000000 5.277186 10.286650 2.941934 6.678151 8.240990 2.544738 2.540436 1.545230 1.545583 0.000000 2.469514 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2.463177 3.847332 5.700500 0.000000 5.172057 2.861693 7.402596 3.741009 3.734763 7.965287 8.551058 9.243677 9.762397 10.250735 6.215074 4.923852 4.089184 2.458707 1.416175 2.501221 5.000236 2.835747 0.000000 4.189000 5.066966 6.879061 3.783007 5.113066 7.033341 8.261225 8.155819 9.259192 9.415046 5.989926 4.472593 4.791457 2.440785 2.822939 4.316699 6.532155 1.410529 2.438994 0.000000 5.183767 4.252096 7.730646 4.269737 4.901376 8.076033 9.017915 9.266760 10.115555 10.429576 6.688495 5.240296 4.953593 2.835936 2.450973 3.801926 6.249286 2.460645 1.407016 1.416638 0.000000 6.373926 2.916690 6.541384 4.648697 2.484033 7.833564 6.746948 9.021973 8.066941 9.216055 5.392027 5.398312 3.778160 5.110162 4.461355 3.043080 1.420239 6.485022 5.462849 7.190900 6.764581 0.000000 6.244031 4.169953 5.884033 4.306395 2.476122 6.984301 5.976160 8.315149 7.464846 8.431074 4.619625 5.025985 2.957513 5.172990 4.890066 3.714683 1.420237 6.560315 6.112714 7.497090 7.314453 2.451844 0.000000 7.531327 4.183103 7.289017 5.896124 3.768886 8.646077 7.223541 9.758733 8.485571 9.747175 6.254729 6.518922 4.929336 6.478864 5.861936 4.424743 2.448704 7.861650 6.843552 8.598323 8.162572 1.409681 2.817698 0.000000 7.420811 5.139203 6.703795 5.633295 3.769517 7.884620 6.506923 9.107163 7.911039 9.005711 5.603322 6.214782 4.339587 6.531381 6.197917 4.914902 2.456421 7.926075 7.375908 8.858217 8.626428 2.828792 1.412026 2.439102 0.000000 8.003827 5.153776 7.367480 6.320968 4.281204 8.675009 7.115659 9.802430 8.413334 9.650964 6.354012 6.881193 5.167166 7.099138 6.615472 5.210206 2.842702 8.506552 7.699535 9.354344 9.008146 2.457086 2.450637 1.414889 1.412367 0.000000 3.837868 8.683170 2.153761 4.740210 6.531290 1.124618 2.760346 2.186979 3.368210 2.837705 2.786906 3.631442 5.244140 5.906434 7.153429 7.472845 7.077133 6.127633 8.358146 7.500192 8.514708 8.097843 6.912817 8.850685 7.783078 8.714701 0.000000 2.381013 8.026847 2.108361 3.981324 6.163154 1.101804 3.402439 2.177547 3.922610 3.498053 2.652862 2.715336 4.950448 4.869018 6.232429 6.818917 6.977622 4.808646 7.293658 6.126935 7.256750 7.902237 7.170453 8.859035 8.213193 9.006091 1.804667 0.000000 4.895584 8.442621 2.164767 5.255696 6.204637 2.771724 1.123928 3.364595 2.182108 2.827834 2.783849 4.284466 5.292498 6.651044 7.590837 7.408148 6.220533 7.323157 8.959385 8.728830 9.468842 7.008986 5.851983 7.403298 6.318786 7.089495 2.591433 3.767944 0.000000 4.536148 7.570719 2.115704 4.896824 5.556460 3.409803 1.106785 3.930267 2.182656 3.500782 2.621609 3.951519 5.002206 6.214948 6.998386 6.675094 5.459975 7.000833 8.350731 8.346326 8.955066 5.945947 5.387537 6.314928 5.788222 6.243285 3.757948 4.212391 1.797530 0.000000 3.904896 9.563601 2.765333 5.867232 7.798731 2.162468 3.350995 1.106451 2.818381 2.183030 4.085101 4.452659 6.832877 6.742745 8.021748 8.473334 8.389850 6.675610 9.067694 7.908182 9.027379 9.035604 8.625135 9.819898 9.439939 10.012010 3.091476 2.458810 4.053621 4.162789 0.000000 4.720049 10.424990 3.442690 6.449406 8.481789 2.172965 3.929469 1.106984 3.500922 2.196065 4.628109 5.122136 7.295647 7.377146 8.731407 9.243932 9.103824 7.242111 9.788958 8.494564 9.692465 9.951321 9.128096 10.727872 9.967805 10.740265 2.483457 2.520789 4.172783 4.972802 1.786887 0.000000 4.949949 9.318416 2.759011 6.280318 7.500530 3.344949 2.165619 2.812891 1.106780 2.181363 4.065936 4.991686 6.852106 7.397098 8.400991 8.393184 7.644890 7.790781 9.614808 9.086174 9.930350 8.030881 7.764645 8.488782 8.231245 8.585044 4.049111 4.141025 3.089899 2.474852 2.647762 3.836565 0.000000 6.131215 10.060988 3.443393 7.069121 8.035848 3.936617 2.175076 3.501939 1.107098 2.197822 4.609677 5.891542 7.334452 8.353430 9.307806 9.131114 7.960114 8.895127 10.621003 10.258746 11.057645 8.423067 7.762595 8.667035 8.021912 8.474747 4.181731 4.969007 2.478319 2.519176 3.841149 4.358602 1.788759 0.000000 5.825792 10.638853 3.372116 6.980572 8.473758 2.836253 2.827708 2.182435 2.181661 1.110323 4.600219 5.736629 7.397253 8.214463 9.396225 9.524721 8.710615 8.489640 10.652484 9.863364 10.868453 9.500636 8.438609 9.977314 8.970670 9.731937 2.672086 3.846945 2.656396 3.840359 3.096112 2.500588 3.094533 2.502546 0.000000 6.093279 11.231428 3.938506 7.661290 9.248029 3.507854 3.504123 2.193963 2.192619 1.106332 5.377354 6.293024 8.297147 8.769603 9.971416 10.169932 9.526436 8.915957 11.153622 10.224598 11.276207 10.139556 9.461859 10.638660 9.990922 10.569858 3.852248 4.343015 3.840439 4.346783 2.507596 2.560276 2.506216 2.558202 1.781360 0.000000 3.184852 6.323089 2.159679 2.763882 4.061252 2.710489 2.879376 4.181706 4.298182 4.653799 1.126386 2.181346 2.812647 4.154567 5.124479 5.146683 4.557151 4.895466 6.465727 6.279297 6.960510 5.674790 4.415614 6.485978 5.422857 6.385617 2.561032 2.928559 2.766032 3.189518 4.687436 4.826904 4.791827 5.002556 4.646527 5.746562 0.000000 3.175387 5.590610 2.091488 2.760749 3.473129 3.396935 2.529493 4.583759 3.965044 4.843827 1.108076 2.167669 2.805248 4.121918 4.852283 4.578036 3.710399 5.078172 6.235848 6.404251 6.906321 4.490619 3.871037 5.249342 4.729814 5.359774 3.711288 3.701434 2.910266 2.219285 4.776721 5.499634 4.151957 4.599423 5.124406 5.841865 1.790940 0.000000 4.311091 3.948820 5.123484 2.101106 2.132831 5.677414 5.969383 7.198600 7.437185 7.890937 3.685155 3.260803 1.108936 2.667405 2.871105 2.813886 3.151478 3.796613 4.066132 4.749911 4.866858 4.480712 3.350606 5.594031 4.747693 5.716053 5.602557 5.384780 5.929282 5.895364 7.491162 7.744945 7.726576 8.125869 7.932542 8.960366 3.297505 3.747972 0.000000 3.911871 4.453280 3.829706 2.122187 2.106683 4.699407 4.405663 6.148876 5.921485 6.582339 2.396457 2.657584 1.094776 3.362864 3.779044 3.367115 2.575093 4.569139 5.171249 5.760272 6.017859 3.856519 2.565752 4.781874 3.825629 4.780579 4.672065 4.717488 4.378506 4.201181 6.471131 6.861869 6.240633 6.510673 6.642968 7.651967 2.116119 2.143695 1.791598 0.000000 2.324425 5.809110 4.991781 2.765454 4.938064 4.935477 6.445418 6.032153 7.347836 7.343364 4.320852 2.847322 4.110646 2.174595 3.450127 4.727628 6.295742 1.090010 3.925570 2.179392 3.450047 7.138356 7.036970 8.470724 8.387212 9.034450 5.424420 3.977682 6.901560 6.724631 5.852653 6.325401 7.252889 8.385880 7.771282 8.147998 4.626955 4.997952 4.237538 4.788369 0.000000 6.159188 2.514009 8.255954 4.589962 4.032328 8.915201 9.317718 10.206153 10.564854 11.146159 7.022081 5.827898 4.686683 3.436479 2.155144 2.656605 5.101393 3.929403 1.094647 3.444710 2.191086 5.379208 6.251479 6.689414 7.412424 7.610337 9.291180 8.297679 9.711303 9.021647 10.029781 10.793879 10.406312 11.372974 11.541962 12.058324 7.258846 6.913159 4.642451 5.746676 5.018931 0.000000 4.671272 6.136138 7.438212 4.673171 6.183885 7.415781 8.874271 8.423340 9.760954 9.777597 6.694238 5.167473 5.770063 3.429473 3.918494 5.411531 7.606187 2.165848 3.432343 1.095563 2.180932 8.266285 8.545257 9.672819 9.914207 10.428537 7.903713 6.424923 9.361387 9.051057 8.127704 8.648665 9.561524 10.801597 10.246771 10.522952 6.985758 7.214456 5.692919 6.692565 2.500028 4.356280 0.000000 6.192885 4.913635 8.796224 5.364176 5.868929 9.106588 10.095147 10.260501 11.165779 11.458379 7.778135 6.317767 6.005891 3.930616 3.443518 4.673363 7.168805 3.450267 2.174788 2.183681 1.094703 7.597282 8.256566 8.974166 9.541352 9.869274 9.554076 8.252277 10.558849 10.028011 9.983642 10.651103 10.948278 12.117809 11.913830 12.280917 8.048468 7.991770 5.863838 7.081069 4.352705 2.535388 2.515217 0.000000 6.280543 2.415559 6.811263 4.693698 2.710905 8.093382 7.155503 9.235523 8.398590 9.535755 5.706699 5.463786 4.100781 4.902409 4.126757 2.787905 2.178510 6.193263 4.960787 6.758155 6.241473 1.091414 3.440878 2.176413 3.920129 3.446022 8.481850 8.058846 7.557681 6.364699 9.124878 10.168902 8.230821 8.832120 9.927186 10.417045 6.136414 4.867848 4.837658 4.391235 6.914929 4.808127 7.814589 7.006883 0.000000 6.077621 4.650422 5.685519 4.102523 2.716567 6.606752 5.850335 8.008017 7.380353 8.181304 4.379008 4.826432 2.675839 5.040177 4.928172 3.988977 2.191983 6.354593 6.170758 7.342380 7.271188 3.450730 1.096007 3.912723 2.167283 3.435217 6.389086 6.771027 5.577255 5.446818 8.426909 8.726375 7.800234 7.717748 8.080726 9.252043 3.924353 3.846720 2.794370 2.177102 6.753532 6.417118 8.348192 8.234232 4.354973 0.000000 8.237731 4.664607 8.038700 6.731476 4.646746 9.441653 7.931073 10.472802 9.092164 10.422976 7.093485 7.311151 5.882044 7.218631 6.529424 5.103934 3.436709 8.561734 7.395885 9.219471 8.711967 2.165756 3.913179 1.095507 3.434070 2.179748 9.721688 9.658067 8.193560 6.958456 10.454245 11.477696 8.997751 9.232906 10.719298 11.256757 7.424967 6.060724 6.583414 5.785349 9.198119 7.150457 10.281721 9.459973 2.495681 5.008102 0.000000 8.059292 6.129817 7.079601 6.317365 4.644984 8.173728 6.744509 9.375815 8.126325 9.166348 6.050669 6.825079 4.984411 7.300263 7.056681 5.844412 3.444657 8.664786 8.252375 9.644487 9.470156 3.924303 2.171141 3.435926 1.095589 2.179836 7.934624 8.585153 6.382305 6.097304 9.817526 10.190181 8.570048 8.138660 9.004170 10.153297 5.711188 5.249121 5.264024 4.337294 9.059731 8.318232 10.680275 10.396632 5.015589 2.482290 4.345465 0.000000 8.993619 6.152497 8.164045 7.383180 5.376259 9.487460 7.755464 10.544260 8.972142 10.262180 7.247369 7.877756 6.232088 8.188268 7.701766 6.283449 3.937798 9.593170 8.763216 10.444254 10.083001 3.448404 3.444003 2.183752 2.181225 1.095099 9.499189 9.895396 7.683711 6.842773 10.772743 11.497166 9.159130 8.910402 10.309797 11.140782 7.266847 6.229335 6.764338 5.781314 10.104794 8.631722 11.518214 10.928388 4.349916 4.338217 2.516350 2.517027 0.000000 0.2275089 0.1428737 0.0925533 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= 291 292 293 293 293 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 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= 20503 NPrTT= 104811 LenC2= 17127 LenP2D= 52471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.41D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 293 293 293 293 293 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1126.67983575208 -1126.31994002801 0.359895724074 -1127.03537253885 -0.715432510843 -1127.16857700976 -0.133204470910 -1127.22268980426 -0.054112794494 -1127.22746311725 -0.004773312995 -1127.22834092620 -0.000877808949 -1127.22840581212 -0.000064885920 -1127.22843772566 -0.000031913542 -1127.22825962510 0.000178100560 -1127.22826973987 -0.000010114772 -1127.22826269126 0.000007048610 -1127.22827121739 -0.000008526128 -1127.22827158018 -0.000000362789 -1127.22827158752 -0.000000007340 -1127.22827158804 -0.000000000517 -1127.22827158820 -0.000000000162 -1127.22827158817 0.000000000025 -1127.22827159 18 1.123099406514e+03 -7.152649513129e+03 2.638194838770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 939524096 MDV= 939331451 LenX= 939331451 LenY= 939237374 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. -7.10270466e-01 -1.11612916e+00 -1.07014865e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 7 7 7 6 6 6 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 -0.004821388 0.032799456 0.022448638 0.057269704 0.006550845 -0.001193174 0.001341084 -0.006168864 0.002610039 0.015067179 0.025422200 0.003038099 0.007039502 -0.000788988 0.013336192 -0.016290461 0.006128966 -0.000162145 -0.007600904 -0.002384987 0.009925012 -0.003079099 0.000259279 -0.000434779 -0.001980648 -0.003126347 0.000612785 -0.003834854 0.000214988 -0.000621654 -0.006110068 0.002402992 0.006691864 0.018056740 -0.020821544 -0.002402651 -0.014550472 -0.008333410 -0.010014775 -0.010889233 -0.001450851 0.005239441 0.005030602 -0.008619055 0.000090953 -0.041021564 0.003086808 -0.002964840 -0.020920255 0.022430296 -0.002690575 -0.016403400 0.000309104 0.001084876 0.004041314 0.005344918 -0.002683907 -0.012665134 -0.003099325 0.001676515 0.011027376 0.012021994 -0.002085146 0.016795627 0.006626072 0.016193741 -0.007592635 -0.013063022 -0.008975369 0.004565169 0.000685980 0.002286520 -0.000213591 -0.008156500 -0.002011985 0.010309431 -0.012285713 -0.000824879 0.002431262 -0.002291563 -0.016184061 0.008008826 0.000009849 0.006415237 0.002037386 -0.003481666 -0.015613086 0.005703102 -0.003245704 0.003883686 0.001167079 0.000965579 0.006136410 -0.000705605 0.006597464 -0.003929550 0.000742890 0.000798106 0.006269779 -0.001496298 -0.007370364 -0.002095477 0.000425563 -0.001072502 -0.008228132 -0.007319109 0.000047957 0.000282075 0.007444760 -0.003541316 -0.014203959 -0.000319152 -0.009757099 0.002329011 -0.000833245 -0.005231669 -0.010932890 0.002368992 -0.005523556 -0.000401746 -0.003166378 -0.004499385 0.003295936 0.006181622 -0.006510329 -0.000324444 -0.005555045 0.002963031 0.000342236 0.002166465 0.005872682 -0.000580959 -0.003194664 0.005950917 -0.002464680 -0.006042437 0.001691022 -0.002676587 0.004795411 0.001960117 0.002971458 -0.001819186 -0.005425802 -0.002510939 0.004407740 -0.004891063 0.000051888 0.057269704 0.010010049 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1127.26361455821 -1127.26362543927 -0.000010881067 -1127.26362523690 0.000000202370 -1127.26362548680 -0.000000249894 -1127.26362550873 -0.000000021937 -1127.26362551334 -0.000000004612 -1127.26362551374 -0.000000000395 -1127.26362551372 0.000000000024 -1127.26362551371 0.000000000002 -1127.26362551 9 1.121617908653e+03 -7.118878500282e+03 2.622359076119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 939524096 MDV= 939331451 LenX= 939331451 LenY= 939237374 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.750985 -18.742735 -14.061537 -14.055220 -13.993489 -10.019526 -10.012710 -9.998520 -9.967556 -9.962448 -9.946751 -9.929630 -9.920641 -9.920077 -9.919509 -9.917694 -9.916218 -9.914768 -9.914384 -9.913788 -9.912641 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0.164555 0.171804 0.177300 0.181823 0.186364 0.192412 0.194056 0.195944 0.202745 0.203715 0.206832 0.212248 0.216665 0.222834 0.225053 0.230015 0.233429 0.237340 0.246460 0.249603 0.255777 0.259874 0.264609 0.271789 0.274509 0.276536 0.282023 0.290071 0.293567 0.298115 0.298346 0.310718 0.316681 0.317409 0.321881 0.327354 0.333683 0.337894 0.343116 0.346217 0.347236 0.352160 0.353609 0.356082 0.363281 0.368164 0.369208 0.373984 0.379676 0.381656 0.387701 0.395272 0.396063 0.404693 0.406040 0.408989 0.413643 0.415928 0.422830 0.424597 0.433032 0.435639 0.443051 0.449446 0.450849 0.461829 0.469819 0.473019 0.477101 0.481879 0.485951 0.490656 0.492853 0.500282 0.515422 0.527849 0.538528 0.552536 0.557124 0.560592 0.579200 0.588793 0.606317 0.608746 0.614873 0.618774 0.622723 0.637799 0.649754 0.658488 0.671731 0.688893 0.695949 0.700726 0.717496 0.729224 0.758619 0.782296 0.795962 0.814922 0.822400 0.830770 0.842089 0.856254 0.858365 0.880308 0.886478 0.900181 0.908149 0.910643 0.921713 0.932494 0.937153 0.948386 0.961599 0.972980 0.977694 0.985868 0.990239 0.995335 1.005174 1.017591 1.022309 1.029553 1.040632 1.043637 1.064966 1.086842 1.096120 1.110331 1.120958 1.133016 1.135256 1.150818 1.161694 1.169723 1.175482 1.182404 1.189156 1.200176 1.226744 1.244869 1.254450 1.274115 1.292959 1.318169 1.327425 1.353545 1.403790 1.456394 1.464237 1.485289 1.516641 1.547716 1.589419 1.686968 1.710741 22.271349 22.333226 22.428303 22.500590 22.511947 22.530579 22.543838 22.550640 22.572043 22.588400 22.591442 22.600582 22.626338 22.634047 22.667570 22.671193 22.673104 22.676867 22.684059 22.763034 22.772161 31.519290 31.545285 31.560868 41.546553 41.566001 29.116804 29.117167 22.044889 22.044800 22.048619 15.957533 15.956077 15.957865 15.954973 15.956985 15.956152 15.952373 15.958479 15.954674 15.955659 15.955826 15.954146 15.954101 15.955651 15.955721 15.956123 15.954540 15.958022 15.957758 15.958448 15.957669 2.339138 2.423783 2.145348 2.100201 1.737254 1.575650 1.553526 1.410170 1.606971 1.615948 1.621074 1.686852 1.435778 1.734135 1.635054 1.611682 1.616067 1.397442 1.469749 1.541853 1.564257 1.515514 1.438778 1.483753 1.190064 1.278170 1.289175 1.359021 1.290925 1.270105 1.219422 1.232490 1.444314 1.451131 1.413238 1.132095 1.309583 1.241023 1.260941 1.229920 1.411412 1.464192 1.410618 1.993577 1.453996 1.555280 1.202951 1.235199 1.405253 1.306528 1.509383 1.404341 1.480777 1.375188 1.125683 1.140448 1.400604 1.386965 1.452688 1.532713 1.372063 1.196493 2.231046 1.935415 2.059504 1.765771 1.678221 1.734017 1.724000 1.401628 1.511594 1.894959 1.884155 1.656789 1.387386 1.532682 1.585302 1.516731 1.487746 1.334792 1.371073 1.207068 1.467543 1.697615 1.247046 1.211775 1.196585 1.116295 1.204774 1.256247 1.499290 1.385787 1.357993 1.384232 1.794179 1.354736 1.499375 1.443327 1.933145 1.520030 1.551582 1.510066 1.408533 1.432972 1.463573 1.312993 1.418753 1.446239 1.476012 1.280663 1.290833 1.505891 1.486371 1.378910 1.382190 1.424034 1.311691 1.542703 1.568676 1.658138 1.366171 1.634278 1.529570 1.509922 1.795453 1.343462 1.493439 1.641846 1.542437 1.735783 1.892564 1.955783 1.737836 1.595040 1.526626 1.641912 1.851928 1.490640 1.932848 1.612728 1.829112 1.652367 1.869105 1.619501 1.607701 1.598234 1.946159 1.809883 1.809822 1.893338 1.663144 1.835560 1.739331 1.788661 2.004170 2.390555 2.318671 1.994096 2.205951 2.068351 2.166717 1.962689 2.002433 2.256543 2.024736 2.181802 2.404467 2.046259 2.079348 2.055308 2.036084 2.431326 2.170777 2.243743 2.010733 2.134388 2.146177 2.292769 2.049149 2.160626 2.573576 2.899763 2.988898 2.582837 2.000213 1.810447 1.860539 2.241138 2.497967 2.318531 2.546992 2.651046 2.491183 2.430769 2.522879 2.392407 2.368028 2.645541 2.512961 2.748484 2.678029 2.528813 2.685329 2.762511 2.807172 2.812699 2.841121 2.873247 2.906283 2.941827 3.003456 2.863990 2.867025 2.938937 2.930543 2.915945 2.918878 2.845469 2.906691 2.938616 2.861389 2.977021 2.901527 2.784589 2.959401 2.834733 2.601245 2.628118 2.664793 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296 297 298 299 300 301 302 303 304 305 306 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13252 0.85916 0.97422 0.86769 1.16081 1.20037 1.01682 0.33909 0.33451 0.33951 1.13252 0.85917 0.97311 0.86551 1.02780 1.30990 1.03812 0.24629 0.44178 0.35071 1.15937 0.83086 0.82873 0.76724 0.88879 0.94130 1.18626 0.03631 0.07609 0.34174 1.15918 0.83099 0.81664 0.74044 0.98312 0.97309 1.12897 0.12545 0.12363 0.34771 1.15918 0.83098 0.81595 0.74477 1.01395 0.96299 1.10693 0.17732 0.12640 0.31653 1.17433 0.81419 0.73059 0.63834 0.82858 0.93651 0.86556 0.04892 0.18617 0.14927 1.17435 0.81420 0.73159 0.62784 0.91770 0.78309 0.92170 0.13718 0.07301 0.19442 1.17428 0.81423 0.72414 0.62490 0.87434 0.86986 0.91724 0.10974 0.10135 0.19306 1.17429 0.81422 0.72420 0.62503 0.84919 0.91148 0.89910 0.04818 0.16910 0.17417 1.17430 0.81429 0.72408 0.61379 0.88815 0.86413 0.90133 0.16350 0.08353 0.17149 1.17428 0.81410 0.72552 0.68989 0.85031 0.88404 0.92031 0.10669 0.12826 0.18725 1.17459 0.81400 0.79164 0.26810 0.81472 0.90063 0.74550 0.08868 0.07127 0.14106 1.17431 0.81418 0.73488 0.72067 0.78925 0.95062 0.88205 0.08031 0.16697 0.14989 1.17437 0.81386 0.76142 0.33955 0.92141 0.83777 0.81285 -0.13224 -0.07532 0.18460 1.17429 0.81384 0.74580 0.49132 0.89651 0.91423 0.81720 -0.12386 -0.01741 0.22802 1.17450 0.81390 0.78681 0.23496 0.84900 0.87077 0.77579 0.08797 0.13884 0.14460 1.17439 0.81409 0.76396 0.31519 0.83617 0.80825 0.92406 0.11271 -0.08578 -0.13277 1.17436 0.81403 0.75438 0.53680 0.95992 0.89738 0.76562 0.18823 0.00261 0.22844 1.17439 0.81399 0.75491 0.57134 0.95764 0.90969 0.74046 0.17275 0.02826 0.21379 1.17443 0.81410 0.75774 0.54069 0.92084 0.93299 0.74382 0.00922 0.09401 0.23384 1.17439 0.81415 0.75342 0.53888 0.91015 0.93719 0.76434 -0.01188 0.12354 0.24257 1.17437 0.81406 0.75588 0.53839 0.80036 0.92355 0.89276 0.17543 0.09629 0.16362 1.17434 0.81410 0.74858 0.54665 0.82448 0.90636 0.89697 0.25706 0.04329 0.16760 1.17442 0.81412 0.75621 0.53259 0.79685 0.89624 0.91015 0.22016 0.00014 0.12071 1.17441 0.81413 0.75477 0.52915 0.79343 0.90489 0.90674 0.17042 0.08438 0.09318 1.17441 0.81418 0.75484 0.53431 0.80042 0.91903 0.88627 0.20472 0.14478 0.01455 0.51047 0.33011 0.51451 0.23388 0.51066 0.32383 0.51712 0.26971 0.51133 0.27099 0.51384 0.29472 0.51177 0.27684 0.51382 0.29473 0.51314 0.30091 0.51550 0.26861 0.50585 0.29610 0.51061 0.23571 0.51207 0.22105 0.51784 0.21314 0.50946 0.20163 0.50982 0.21543 0.51507 0.25203 0.51512 0.24935 0.51094 0.20975 0.51767 0.25081 0.51531 0.25405 0.51592 0.25645 0.51542 0.25231 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 O N N N C C C 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 -0.224700 -0.244920 -0.056691 -0.229218 -0.255005 -0.372457 -0.375070 -0.403143 -0.388969 -0.398611 -0.480649 0.189809 -0.463140 0.361736 0.060064 0.122852 0.469729 -0.321765 -0.337231 -0.221683 -0.246750 -0.334731 -0.379436 -0.221589 -0.225510 -0.247522 0.159423 0.251610 0.165508 0.213170 0.217680 0.191440 0.211392 0.191449 0.185950 0.215888 0.198044 0.253680 0.266876 0.269022 0.288911 0.274754 0.232906 0.235527 0.279314 0.231527 0.230639 0.227622 0.232269 0.00000 -5.71392882e-01 -9.69504346e-01 -1.35655159e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4523 -2.4642 -3.4480 4.4800 -165.1937 -134.0668 -150.3773 -1.6242 4.1634 -1.4459 -15.3145 15.8125 -0.4980 -1.6242 4.1634 -1.4459 -14.2138 39.4212 22.2273 55.8175 -52.7381 3.9151 36.2544 -28.3809 9.7877 -1.6232 -9054.6088 -5332.9026 -571.5020 -555.8663 -46.2123 -587.9469 58.1209 -96.9674 -7.2569 -2308.2044 -1554.1189 -1151.1339 -86.4847 -7.6595 -216.2768 0 -1127.2636255 5.004E-9 1.623E-5 -11.3859235,11.7562007,-0.3702772,-1.2075679,3.0954078,-1.0749737 C01 [X(C21H23N3O2)] -0.5713929 -0.9695043 -1.3565516 @ -0.000007528 0.000027052 0.000018758 0.000018996 0.000021350 0.000005846 0.000039932 -0.000038137 -0.000034469 -0.000015514 -0.000024942 0.000003422 0.000015047 0.000040157 0.000038274 0.000028588 -0.000008989 0.000008720 -0.000003787 0.000046584 0.000002729 -0.000014096 -0.000012490 0.000011229 -0.000004244 -0.000003549 0.000006986 0.000002312 0.000004064 0.000010786 -0.000044363 0.000010284 0.000058992 0.000008229 -0.000013047 -0.000011965 -0.000023784 0.000015682 -0.000021636 0.000029540 0.000001537 0.000004625 -0.000022710 0.000032711 0.000001958 -0.000018065 -0.000038258 -0.000016983 0.000016418 -0.000042415 -0.000034998 0.000002438 -0.000003619 0.000001465 -0.000000261 -0.000004183 -0.000003456 -0.000045466 0.000003784 -0.000009317 0.000026292 -0.000009914 0.000004816 0.000000177 0.000019709 0.000009857 -0.000008251 0.000035695 -0.000008670 0.000005712 0.000007263 0.000021054 0.000007071 -0.000017700 -0.000002997 -0.000002859 0.000010941 -0.000021239 -0.000002499 -0.000007479 0.000000525 -0.000003660 0.000002269 0.000000993 0.000001053 -0.000006648 -0.000003677 0.000009587 -0.000011112 0.000001772 0.000003290 0.000001623 0.000005054 -0.000003966 0.000000241 0.000000591 0.000003856 -0.000003386 0.000005027 0.000006452 -0.000008925 0.000000870 0.000000040 -0.000007383 -0.000006267 -0.000002238 -0.000006799 0.000003618 0.000010665 0.000008506 -0.000026419 -0.000005198 -0.000010797 -0.000001444 0.000006893 -0.000003239 -0.000009407 0.000007255 -0.000010329 -0.000003316 -0.000010593 -0.000000553 -0.000004412 -0.000002174 0.000003667 -0.000001275 -0.000001094 0.000002986 0.000005381 -0.000006216 0.000008931 0.000000934 -0.000008519 -0.000006823 -0.000000299 -0.000011727 0.000005826 0.000001175 0.000008878 -0.000004855 -0.000009668 0.000003170 -0.000001013 -0.000000671 0.000006917 -0.000004279 -0.000002870 326.2435999999998 AuxInfo=1/0/N:26,10,24,25,21,20,8,9,22,23,19,18,6,7,11,13,17,15,14,12,16,3,5,4,1,2/E:(3,4)(7,8)(9,10)(13,14)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1/rA:49O1O1NNNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s8s9;s3;s1s4s11;s4s5;s4;s14;s2s5s15;s5;s14;s15;s18;s19s20;s17;s17;s22;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000063409 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H23N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.2435999999998 0 1 AuxInfo=1/0/N:26,10,24,25,21,20,8,9,22,23,19,18,6,7,11,13,17,15,14,12,16,3,5,4,1,2/E:(3,4)(7,8)(9,10)(13,14)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1/rA:49O1O1NNNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s8s9;s3;s1s4s11;s4s5;s4;s14;s2s5s15;s5;s14;s15;s18;s19s20;s17;s17;s22;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28799.inp" -scrdir="/scratch/" chk=000063409-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000063409 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 16 14 14 14 12 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000282 0.000055 0.068467 0.017173 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.612673e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2247.6379195304 306 716 306 93 93 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 0 326.2435999999998 AuxInfo=1/0/N:26,10,24,25,21,20,8,9,22,23,19,18,6,7,11,13,17,15,14,12,16,3,5,4,1,2/E:(3,4)(7,8)(9,10)(13,14)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1/rA:49O1O1NNNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s8s9;s3;s1s4s11;s4s5;s4;s14;s2s5s15;s5;s14;s15;s18;s19s20;s17;s17;s22;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.027667 0.000000 2.823019 7.362914 0.000000 2.334202 4.115523 3.792889 0.000000 4.582673 2.357730 5.338518 2.435939 0.000000 3.079197 8.351407 1.486553 4.420969 6.333627 0.000000 4.263463 8.098788 1.486044 4.929567 5.997360 2.464692 0.000000 4.133291 9.657433 2.493453 5.818395 7.713377 1.541182 2.933416 0.000000 5.096839 9.430095 2.492930 6.221797 7.430012 2.937188 1.541870 2.531655 0.000000 5.277187 10.286650 2.941934 6.678151 8.240990 2.544738 2.540435 1.545230 1.545583 0.000000 2.469514 6.063849 1.464060 2.513373 3.947370 2.466146 2.445267 3.817774 3.803597 4.343372 0.000000 1.259188 5.319533 2.514259 1.417588 3.552129 3.119125 3.812992 4.441912 4.964552 5.344220 1.547849 0.000000 3.697571 3.646936 4.380864 1.474142 1.483197 5.159941 5.190720 6.626440 6.650145 7.250269 2.923280 2.554442 0.000000 2.870872 3.695764 5.026429 1.436715 2.873915 5.514501 6.255757 6.830099 7.454131 7.843113 3.877995 2.516042 2.415345 0.000000 4.184202 2.425567 6.133590 2.435516 2.452370 6.793699 7.217014 8.122615 8.485823 9.032017 4.880825 3.704885 2.712719 1.428602 0.000000 4.895648 1.267225 6.261793 2.870239 1.413215 7.169227 7.090132 8.516305 8.444764 9.202127 4.926401 4.131470 2.460821 2.561529 1.499910 0.000000 5.619360 2.902043 5.776454 3.655976 1.438908 6.940161 6.094270 8.253228 7.534280 8.529848 4.476352 4.513017 2.529013 4.285661 3.817774 2.511560 0.000000 2.877591 4.856300 5.492636 2.514155 4.289489 5.669403 6.875856 6.853341 7.903088 8.068547 4.597999 3.085426 3.706420 1.416073 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2.652862 2.715336 4.950448 4.869019 6.232429 6.818917 6.977622 4.808646 7.293658 6.126935 7.256750 7.902237 7.170454 8.859035 8.213194 9.006092 1.804667 0.000000 4.895584 8.442621 2.164766 5.255697 6.204637 2.771724 1.123928 3.364595 2.182108 2.827834 2.783849 4.284466 5.292498 6.651045 7.590837 7.408148 6.220533 7.323157 8.959385 8.728830 9.468842 7.008986 5.851983 7.403297 6.318786 7.089495 2.591433 3.767944 0.000000 4.536147 7.570720 2.115703 4.896824 5.556461 3.409803 1.106785 3.930266 2.182656 3.500782 2.621608 3.951519 5.002206 6.214948 6.998385 6.675094 5.459975 7.000833 8.350730 8.346325 8.955066 5.945948 5.387538 6.314929 5.788222 6.243286 3.757947 4.212391 1.797530 0.000000 3.904896 9.563602 2.765334 5.867232 7.798732 2.162469 3.350996 1.106451 2.818380 2.183031 4.085101 4.452659 6.832877 6.742746 8.021748 8.473334 8.389851 6.675611 9.067694 7.908183 9.027379 9.035605 8.625136 9.819898 9.439939 10.012010 3.091476 2.458810 4.053622 4.162789 0.000000 4.720049 10.424990 3.442690 6.449406 8.481790 2.172966 3.929469 1.106985 3.500922 2.196066 4.628109 5.122137 7.295647 7.377146 8.731407 9.243932 9.103824 7.242111 9.788958 8.494564 9.692465 9.951321 9.128097 10.727872 9.967805 10.740265 2.483458 2.520789 4.172784 4.972802 1.786887 0.000000 4.949949 9.318417 2.759011 6.280319 7.500530 3.344949 2.165619 2.812891 1.106779 2.181362 4.065935 4.991686 6.852106 7.397098 8.400991 8.393184 7.644890 7.790781 9.614808 9.086175 9.930350 8.030881 7.764646 8.488782 8.231245 8.585044 4.049111 4.141025 3.089898 2.474851 2.647762 3.836565 0.000000 6.131215 10.060988 3.443393 7.069121 8.035848 3.936618 2.175076 3.501938 1.107098 2.197822 4.609677 5.891542 7.334451 8.353430 9.307805 9.131113 7.960114 8.895127 10.621003 10.258746 11.057645 8.423067 7.762596 8.667034 8.021911 8.474746 4.181731 4.969007 2.478318 2.519176 3.841149 4.358602 1.788759 0.000000 5.825792 10.638854 3.372116 6.980572 8.473758 2.836253 2.827707 2.182434 2.181662 1.110323 4.600218 5.736629 7.397252 8.214463 9.396224 9.524720 8.710614 8.489640 10.652483 9.863364 10.868452 9.500636 8.438609 9.977314 8.970669 9.731937 2.672085 3.846945 2.656397 3.840359 3.096113 2.500588 3.094533 2.502546 0.000000 6.093279 11.231428 3.938506 7.661290 9.248029 3.507854 3.504122 2.193963 2.192618 1.106332 5.377354 6.293024 8.297146 8.769604 9.971416 10.169931 9.526436 8.915958 11.153621 10.224598 11.276207 10.139556 9.461859 10.638660 9.990922 10.569857 3.852248 4.343015 3.840439 4.346782 2.507596 2.560276 2.506216 2.558202 1.781361 0.000000 3.184852 6.323089 2.159679 2.763882 4.061253 2.710489 2.879375 4.181705 4.298183 4.653799 1.126386 2.181346 2.812647 4.154568 5.124480 5.146683 4.557151 4.895466 6.465727 6.279297 6.960510 5.674791 4.415614 6.485978 5.422857 6.385617 2.561032 2.928559 2.766032 3.189519 4.687436 4.826904 4.791828 5.002556 4.646527 5.746562 0.000000 3.175386 5.590611 2.091488 2.760749 3.473130 3.396934 2.529492 4.583758 3.965044 4.843827 1.108075 2.167669 2.805248 4.121918 4.852284 4.578036 3.710400 5.078172 6.235847 6.404251 6.906321 4.490620 3.871038 5.249342 4.729815 5.359774 3.711287 3.701434 2.910266 2.219284 4.776721 5.499634 4.151956 4.599422 5.124405 5.841865 1.790941 0.000000 4.311091 3.948820 5.123484 2.101106 2.132832 5.677414 5.969384 7.198600 7.437185 7.890937 3.685155 3.260804 1.108936 2.667405 2.871106 2.813886 3.151478 3.796614 4.066132 4.749911 4.866857 4.480712 3.350606 5.594031 4.747694 5.716053 5.602557 5.384781 5.929282 5.895364 7.491163 7.744946 7.726577 8.125869 7.932542 8.960366 3.297505 3.747973 0.000000 3.911871 4.453281 3.829706 2.122187 2.106684 4.699407 4.405663 6.148876 5.921485 6.582339 2.396458 2.657584 1.094776 3.362865 3.779045 3.367115 2.575092 4.569140 5.171249 5.760272 6.017859 3.856519 2.565752 4.781873 3.825629 4.780578 4.672065 4.717488 4.378506 4.201181 6.471132 6.861870 6.240634 6.510673 6.642968 7.651968 2.116119 2.143696 1.791598 0.000000 2.324425 5.809110 4.991781 2.765454 4.938064 4.935477 6.445418 6.032153 7.347836 7.343364 4.320853 2.847322 4.110646 2.174595 3.450128 4.727628 6.295742 1.090011 3.925570 2.179392 3.450047 7.138356 7.036971 8.470724 8.387213 9.034450 5.424419 3.977682 6.901560 6.724631 5.852652 6.325401 7.252889 8.385879 7.771282 8.147997 4.626955 4.997952 4.237539 4.788369 0.000000 6.159189 2.514008 8.255954 4.589962 4.032328 8.915201 9.317719 10.206153 10.564855 11.146160 7.022081 5.827898 4.686683 3.436479 2.155144 2.656606 5.101393 3.929403 1.094647 3.444710 2.191086 5.379208 6.251479 6.689414 7.412424 7.610337 9.291180 8.297680 9.711304 9.021647 10.029782 10.793879 10.406312 11.372974 11.541962 12.058324 7.258847 6.913160 4.642451 5.746676 5.018932 0.000000 4.671271 6.136138 7.438212 4.673171 6.183884 7.415781 8.874271 8.423340 9.760953 9.777597 6.694238 5.167472 5.770063 3.429472 3.918494 5.411530 7.606187 2.165847 3.432343 1.095563 2.180932 8.266284 8.545257 9.672819 9.914207 10.428537 7.903713 6.424923 9.361387 9.051057 8.127704 8.648665 9.561524 10.801596 10.246770 10.522952 6.985758 7.214456 5.692919 6.692565 2.500028 4.356281 0.000000 6.192884 4.913635 8.796224 5.364175 5.868928 9.106588 10.095146 10.260500 11.165779 11.458379 7.778136 6.317766 6.005892 3.930616 3.443519 4.673363 7.168805 3.450266 2.174788 2.183680 1.094703 7.597282 8.256566 8.974166 9.541353 9.869274 9.554076 8.252277 10.558849 10.028011 9.983642 10.651102 10.948278 12.117809 11.913829 12.280917 8.048469 7.991771 5.863838 7.081069 4.352706 2.535389 2.515217 0.000000 6.280543 2.415560 6.811262 4.693698 2.710905 8.093381 7.155504 9.235522 8.398590 9.535755 5.706699 5.463785 4.100782 4.902408 4.126756 2.787905 2.178510 6.193262 4.960787 6.758155 6.241472 1.091414 3.440879 2.176414 3.920129 3.446022 8.481850 8.058846 7.557681 6.364699 9.124878 10.168902 8.230821 8.832119 9.927185 10.417044 6.136414 4.867848 4.837658 4.391235 6.914929 4.808127 7.814588 7.006883 0.000000 6.077621 4.650422 5.685518 4.102523 2.716567 6.606752 5.850335 8.008017 7.380353 8.181304 4.379007 4.826432 2.675838 5.040176 4.928172 3.988976 2.191983 6.354592 6.170758 7.342379 7.271187 3.450731 1.096007 3.912723 2.167284 3.435217 6.389085 6.771027 5.577255 5.446819 8.426909 8.726375 7.800234 7.717748 8.080725 9.252042 3.924353 3.846720 2.794370 2.177101 6.753531 6.417117 8.348191 8.234231 4.354973 0.000000 8.237731 4.664607 8.038701 6.731476 4.646746 9.441653 7.931073 10.472801 9.092164 10.422976 7.093484 7.311151 5.882044 7.218631 6.529424 5.103934 3.436710 8.561733 7.395885 9.219471 8.711966 2.165756 3.913179 1.095507 3.434070 2.179749 9.721688 9.658068 8.193560 6.958457 10.454245 11.477696 8.997751 9.232906 10.719298 11.256757 7.424967 6.060724 6.583414 5.785348 9.198120 7.150456 10.281721 9.459973 2.495681 5.008102 0.000000 8.059292 6.129817 7.079601 6.317366 4.644985 8.173728 6.744510 9.375815 8.126326 9.166348 6.050669 6.825079 4.984412 7.300263 7.056681 5.844412 3.444657 8.664787 8.252374 9.644487 9.470155 3.924304 2.171141 3.435926 1.095590 2.179836 7.934624 8.585154 6.382306 6.097305 9.817527 10.190182 8.570049 8.138660 9.004170 10.153297 5.711189 5.249122 5.264024 4.337294 9.059732 8.318232 10.680274 10.396632 5.015590 2.482290 4.345465 0.000000 8.993619 6.152497 8.164045 7.383180 5.376259 9.487460 7.755465 10.544259 8.972143 10.262180 7.247369 7.877756 6.232088 8.188268 7.701766 6.283449 3.937798 9.593170 8.763215 10.444254 10.083000 3.448403 3.444003 2.183752 2.181225 1.095098 9.499189 9.895397 7.683711 6.842774 10.772743 11.497167 9.159130 8.910402 10.309798 11.140782 7.266847 6.229335 6.764338 5.781314 10.104794 8.631722 11.518214 10.928388 4.349916 4.338218 2.516350 2.517027 0.000000 C21H23N3O2 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 0 326.2435999999998 AuxInfo=1/0/N:26,10,24,25,21,20,8,9,22,23,19,18,6,7,11,13,17,15,14,12,16,3,5,4,1,2/E:(3,4)(7,8)(9,10)(13,14)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1/rA:49O1O1NNNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s8s9;s3;s1s4s11;s4s5;s4;s14;s2s5s15;s5;s14;s15;s18;s19s20;s17;s17;s22;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2275089 0.1428737 0.0925533 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= 20503 NPrTT= 104811 LenC2= 17127 LenP2D= 52471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.41D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 293 293 293 293 293 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1126.74203215749 -1126.84475411820 -0.102721960714 -1126.99031007728 -0.145555959080 -1126.12898160628 0.861328471005 -1127.21143130520 -1.082449698922 -1127.25564693592 -0.044215630720 -1127.26308211365 -0.007435177731 -1127.26374334882 -0.000661235171 -1127.26380811978 -0.000064770963 -1127.26382647856 -0.000018358776 -1127.26355021307 0.000276265490 -1127.26355963208 -0.000009419010 -1127.26355143751 0.000008194565 -1127.26356066098 -0.000009223467 -1127.26356100794 -0.000000346961 -1127.26356101022 -0.000000002282 -1127.26356101062 -0.000000000396 -1127.26356101072 -0.000000000104 -1127.26356101078 -0.000000000050 -1127.26356101 19 1.121618349381e+03 -7.118879211990e+03 2.622359382068e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303736 IEndB= 303736 NGot= 939524096 MDV= 939330943 LenX= 939330943 LenY= 939236866 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= 939523296 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= 710000000 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= 1.98D-14 1.00D-09 XBig12= 6.42D+02 1.08D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 2.65D+02 3.02D+00. 147 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 6.30D-01 7.25D-02. 147 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 3.24D-04 1.29D-03. 97 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 6.08D-08 1.80D-05. 8 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 4.92D-12 1.85D-07. 3 vectors produced by pass 6 Test12= 1.98D-14 1.00D-09 XBig12= 1.96D-15 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 696 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.400 -8.538 337.002 -20.050 4.219 167.564 478.934 0.911 589.868 -64.188 24.346 331.301 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8415.200S Fri Jun 2 12:34:08 2017 -18.75099 -18.74273 -14.06153 -14.05521 -13.99347 -10.01953 -10.01271 -9.99852 -9.96755 -9.96243 -9.94675 -9.92963 -9.92063 -9.92007 -9.91951 -9.91769 -9.91622 -9.91477 -9.91438 -9.91378 -9.91263 -9.91108 -9.91100 -9.88987 -9.88918 -9.88590 -0.97089 -0.95878 -0.90815 -0.85943 -0.84821 -0.78791 -0.78100 -0.72550 -0.71143 -0.70060 -0.68712 -0.68457 -0.67758 -0.66421 -0.64571 -0.60452 -0.59118 -0.56075 -0.55977 -0.55465 -0.55265 -0.52207 -0.50534 -0.49779 -0.48970 -0.48279 -0.46540 -0.45543 -0.44521 -0.44063 -0.42783 -0.42254 -0.41670 -0.40938 -0.40678 -0.39979 -0.39602 -0.39207 -0.38501 -0.38347 -0.37175 -0.36587 -0.36545 -0.35881 -0.35821 -0.35127 -0.34714 -0.33494 -0.32929 -0.32741 -0.32468 -0.31915 -0.31827 -0.31415 -0.29994 -0.27978 -0.27441 -0.27237 -0.26747 -0.26586 -0.23825 -0.23611 -0.21723 -0.21445 -0.21091 -0.20393 -0.16776 -0.08782 -0.05858 -0.04712 -0.04152 -0.02602 0.00520 0.05762 0.05927 0.06604 0.08044 0.08726 0.09315 0.09857 0.09975 0.10503 0.10551 0.10755 0.11017 0.12379 0.12483 0.12805 0.13122 0.13432 0.13683 0.13982 0.14453 0.14868 0.15460 0.15965 0.16161 0.16456 0.17181 0.17730 0.18183 0.18637 0.19242 0.19407 0.19595 0.20275 0.20372 0.20683 0.21225 0.21667 0.22284 0.22506 0.23003 0.23343 0.23734 0.24647 0.24959 0.25577 0.25989 0.26461 0.27183 0.27453 0.27655 0.28206 0.29009 0.29359 0.29812 0.29836 0.31072 0.31668 0.31742 0.32188 0.32733 0.33368 0.33790 0.34311 0.34623 0.34725 0.35217 0.35361 0.35608 0.36327 0.36818 0.36921 0.37399 0.37969 0.38166 0.38772 0.39527 0.39610 0.40476 0.40604 0.40901 0.41369 0.41595 0.42285 0.42460 0.43306 0.43564 0.44307 0.44947 0.45087 0.46183 0.46985 0.47304 0.47711 0.48189 0.48594 0.49067 0.49290 0.50031 0.51543 0.52785 0.53854 0.55254 0.55714 0.56060 0.57921 0.58881 0.60633 0.60874 0.61486 0.61877 0.62273 0.63782 0.64975 0.65851 0.67173 0.68888 0.69595 0.70074 0.71751 0.72922 0.75865 0.78230 0.79596 0.81491 0.82244 0.83076 0.84209 0.85626 0.85839 0.88033 0.88648 0.90018 0.90815 0.91064 0.92171 0.93250 0.93717 0.94840 0.96160 0.97300 0.97770 0.98587 0.99024 0.99533 1.00521 1.01760 1.02232 1.02956 1.04065 1.04367 1.06497 1.08683 1.09611 1.11034 1.12098 1.13302 1.13526 1.15082 1.16171 1.16972 1.17548 1.18240 1.18915 1.20017 1.22674 1.24487 1.25444 1.27411 1.29295 1.31817 1.32742 1.35354 1.40379 1.45640 1.46424 1.48529 1.51665 1.54769 1.58944 1.68695 1.71073 22.27135 22.33323 22.42830 22.50059 22.51195 22.53058 22.54384 22.55065 22.57204 22.58840 22.59144 22.60058 22.62635 22.63405 22.66757 22.67119 22.67311 22.67686 22.68406 22.76304 22.77216 31.51929 31.54529 31.56088 41.54655 41.56600 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 O N N N C C C 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 -0.224685 -0.244907 -0.056671 -0.229017 -0.254991 -0.372430 -0.375055 -0.403129 -0.388824 -0.398804 -0.480601 0.189651 -0.463067 0.361575 0.060123 0.122760 0.469978 -0.321699 -0.337252 -0.221671 -0.246770 -0.334961 -0.379382 -0.221582 -0.225581 -0.247464 0.159414 0.251575 0.165478 0.213129 0.217681 0.191442 0.211373 0.191421 0.186011 0.215914 0.198048 0.253638 0.266855 0.268977 0.288922 0.274766 0.232922 0.235545 0.279345 0.231478 0.230638 0.227636 0.232244 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N N C C C C C C C C C C C C C C C C C C C C C -0.224685 -0.244907 -0.056671 -0.229017 -0.254991 0.038560 0.003552 0.005995 0.013970 0.003121 -0.028915 0.189651 0.072765 0.361575 0.060123 0.122760 0.469978 -0.032777 -0.062486 0.011251 -0.011224 -0.055616 -0.147904 0.009057 0.002056 -0.015220 0.00000 -8.80609826e-01 7.28355809e-01 1.34174180e+00 2.76400211e+02 -8.53824451e+00 3.37002035e+02 -2.00497774e+01 4.21918236e+00 1.67564229e+02 -7.7237 -7.2298 -1.4328 -0.0007 -0.0007 -0.0005 16.5781 23.4601 36.2305 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 16.2816 23.3892 36.1205 45.5993 47.9398 60.7585 87.5703 108.2140 126.7631 141.8233 167.1594 195.1562 200.8789 235.2386 245.6503 259.9408 277.3625 309.1180 327.3981 343.1823 356.2563 378.4457 381.1778 400.9259 404.1646 427.6923 444.7613 449.3704 482.1727 514.1344 516.5299 544.0502 568.1981 578.5867 605.8198 613.5392 636.4222 673.6095 683.8165 693.3110 728.7685 752.8669 765.0727 768.0862 781.6405 784.3888 805.4793 824.9404 832.3981 851.4936 856.8196 875.7927 885.9057 903.6263 913.2261 958.3272 965.0827 967.8482 983.9869 985.5127 990.6852 996.7423 999.9035 1011.4756 1026.9526 1035.3647 1050.5499 1056.9540 1079.7819 1083.7908 1097.6188 1115.8339 1119.7495 1124.6885 1150.6776 1153.4250 1164.7782 1174.4194 1175.1504 1180.3814 1194.6681 1210.0838 1227.6321 1234.3633 1255.9886 1267.3495 1283.7070 1293.2418 1299.7365 1316.4637 1320.9512 1332.6260 1334.5106 1341.9521 1351.2492 1354.5600 1370.4136 1378.9869 1385.9321 1387.7649 1395.6548 1443.0061 1444.4486 1448.8161 1452.0215 1461.4169 1463.8898 1467.3311 1469.7253 1476.9483 1484.6901 1493.4598 1569.8297 1587.3371 1596.0020 1604.4500 1610.7317 1625.4148 2775.5678 2807.3297 2823.3498 2965.3661 2972.5681 2987.5041 2992.7247 3000.2816 3017.2406 3034.7418 3050.2276 3059.0195 3074.4445 3124.9770 3136.1774 3138.1865 3146.8754 3150.2779 3153.8100 3166.1385 3170.5811 3195.8014 3207.9267 4.9468 4.8803 3.5075 4.4121 3.8481 5.8804 4.4273 5.2284 4.3997 5.0029 4.3566 4.8021 3.5546 2.4203 2.8702 5.0310 4.1508 2.1429 5.1703 5.5960 2.5979 4.4681 1.9285 7.5880 2.8995 3.8054 3.0148 3.0672 4.8265 3.7927 3.4466 2.2656 3.4315 5.9490 3.8817 6.3826 5.4804 5.0827 4.2668 2.0872 4.7126 3.3452 2.3779 2.2326 2.3077 3.1413 1.4907 2.9449 1.5487 3.2331 1.4127 2.7770 1.6390 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