Gaussian 09 GINC-KIMIK2122 CBGUSER 000135221 EM64L-G09RevD.01 10-Jul-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 334.21769999999975 0 1 AuxInfo=1/0/N:26,24,25,12,9,8,19,18,16,10,15,13,11,14,7,23,22,21,17,20,6,5,4,3,1,2/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3/rA:49OOOOONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s6;s7;s9;s8;s10s13;s11s12;s11;s1s14;s13;s15;s2s17;s3s18s20;s4s16;s5s19s22;s1;s2;s3;s7;s8;s8;s9;s9;s10;s10;s12;s12;s16;s18;s19;s4;s5;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9353.inp" -scrdir="/scratch/" chk=000135221.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000135221 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 16 16 17 18 18 19 19 20 22 24 24 24 25 25 25 26 26 26 17 24 20 25 21 26 22 39 23 40 7 9 10 8 11 27 13 28 29 12 30 31 14 32 33 15 16 15 34 35 14 18 17 19 22 36 20 21 37 23 38 21 23 41 42 43 44 45 46 47 48 49 1.3652 1.425 1.3637 1.4255 1.3624 1.4262 1.3626 0.9729 1.3619 0.9727 1.4837 1.4653 1.4729 1.5488 1.5274 1.1007 1.5092 1.0966 1.0987 1.5266 1.0983 1.097 1.5086 1.0971 1.0981 1.4079 1.4049 1.5048 1.0967 1.0974 1.4035 1.4014 1.4013 1.4027 1.396 1.087 1.3945 1.3945 1.0877 1.3927 1.0878 1.3927 1.3905 1.0941 1.0934 1.0957 1.0946 1.0944 1.0934 1.0946 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 20 21 22 23 7 7 9 6 6 6 8 8 11 7 7 7 13 13 28 6 6 6 12 12 30 6 6 6 14 14 32 7 7 15 9 9 9 15 15 34 8 8 14 10 10 13 11 11 12 11 11 22 1 1 14 13 13 21 15 15 23 2 2 17 3 3 18 4 4 16 5 5 19 1 1 1 41 41 42 2 2 2 44 44 45 3 3 3 47 47 48 1 2 3 4 5 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 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 25 26 39 40 9 10 10 8 11 27 11 27 27 13 28 29 28 29 29 12 30 31 30 31 31 14 32 33 32 33 33 15 16 16 15 34 35 34 35 35 14 18 18 13 17 17 12 19 19 22 36 36 14 20 20 21 37 37 23 38 38 17 21 21 18 20 20 16 23 23 19 22 22 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 116.9204 116.9731 117.0202 108.3331 109.0457 111.5072 110.4477 110.3684 107.2767 113.5402 108.8563 111.7068 109.265 106.1236 113.5758 109.6743 110.0673 107.8882 107.9242 107.5073 109.2569 111.0239 110.5726 110.6143 108.0126 107.3037 112.8458 107.909 110.8919 108.5753 108.388 108.1033 120.5155 120.9171 118.4698 111.952 108.6387 110.0287 109.9389 108.4605 107.7336 120.3757 119.9935 119.591 120.2791 120.0724 119.5962 120.4539 120.1387 119.3837 120.9623 120.4303 118.606 120.3929 119.2252 120.3813 120.3795 119.8987 119.7216 120.4592 119.5072 120.0321 120.0716 119.9171 120.0112 119.3784 120.6034 120.0181 119.3583 120.5562 120.0853 119.5346 120.6503 119.8137 107.8761 110.054 112.4181 107.9052 108.042 110.389 110.6875 110.5874 108.2266 110.0435 108.6089 108.6195 110.4971 110.6252 108.2602 110.0908 108.6576 108.6464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 17 17 17 25 25 20 20 20 26 26 21 21 21 39 39 40 40 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 6 6 6 11 11 11 27 27 27 6 6 8 8 27 27 7 7 28 28 29 29 6 6 6 30 30 30 31 31 31 6 6 32 32 33 33 7 7 16 16 7 7 15 15 9 9 34 34 35 35 8 8 18 18 8 8 14 14 10 10 13 13 11 11 12 12 11 11 36 36 1 1 14 14 13 13 37 37 15 15 38 38 2 2 17 17 4 4 16 16 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 17 17 24 24 24 20 20 25 25 25 21 21 26 26 26 22 22 23 23 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 15 15 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 22 22 22 22 20 20 20 20 21 21 21 21 23 23 23 23 21 21 21 21 23 23 23 23 14 20 41 42 43 17 21 44 45 46 18 20 47 48 49 16 23 19 22 8 11 27 8 11 27 12 30 31 12 30 31 14 32 33 14 32 33 13 28 29 13 28 29 13 28 29 15 16 15 16 15 16 14 18 14 18 14 18 15 34 35 15 34 35 15 34 35 13 17 13 17 13 17 12 19 12 19 22 36 22 36 11 19 11 19 11 19 10 17 10 17 21 37 21 37 1 20 1 20 23 38 23 38 4 23 4 23 2 21 2 21 3 20 3 20 5 22 5 22 3 18 3 18 5 19 5 19 120.004 -60.271 -143.5179 98.9902 -24.4998 -89.946 90.0002 60.377 -61.8443 179.2892 -90.0836 90.0064 61.6001 -60.5773 -179.5192 -179.9492 -0.078 -0.331 -179.8875 -169.3727 -45.456 72.5059 67.5219 -168.5614 -50.5996 66.0714 -56.1918 -175.1787 -170.7779 66.9589 -52.028 -54.3147 -174.2762 67.502 -178.0801 61.9584 -56.2634 -47.8571 -168.6502 73.2675 -172.8867 66.3202 -51.7621 69.9987 -50.7944 -168.8767 13.2805 -170.3672 134.7533 -48.8944 -106.2513 70.101 17.0888 -165.215 138.8812 -43.4227 -105.2295 72.4666 -52.8442 -174.4432 67.8402 69.6646 -51.9344 -169.651 -173.1755 65.2255 -52.4911 21.0507 -161.5898 140.6283 -42.0122 -102.1678 75.1917 -2.1158 179.6622 -178.5561 3.2219 -179.016 0.539 -2.5906 176.9643 21.6905 -160.0741 142.5388 -39.2258 -99.9001 78.3352 -3.0657 179.5623 179.229 1.8569 -179.0042 1.1528 -1.2899 178.867 0.987 -178.7348 178.3645 -1.3572 -1.9377 178.5014 179.8213 0.2604 -179.4953 0.6329 0.9419 -178.9299 0.4892 -179.457 -179.7858 0.268 -179.7101 0.2005 0.1332 -179.9562 -179.6312 -0.071 -0.0726 179.4876 0.2782 -179.6313 -179.7755 0.315 0.4109 -179.1443 -179.7189 0.7259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 281 294 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= 16704 LenP2D= 51646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.88D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 281 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00413 0.00502 0.00734 0.00936 0.00986 0.01197 0.01275 0.01340 0.01355 0.01399 0.01428 0.01574 0.01624 0.02048 0.02078 0.02095 0.02112 0.02116 0.02119 0.02175 0.02179 0.02182 0.02186 0.02190 0.02195 0.02200 0.02406 0.02795 0.02912 0.03409 0.03686 0.04228 0.04538 0.04737 0.05103 0.05619 0.05729 0.06186 0.06439 0.06736 0.08457 0.08938 0.09036 0.09225 0.09939 0.09985 0.10135 0.10222 0.10278 0.10607 0.10739 0.10771 0.10829 0.11598 0.12943 0.15830 0.15901 0.15973 0.15978 0.16001 0.16035 0.16046 0.16048 0.16052 0.16070 0.16106 0.16178 0.16218 0.16477 0.17372 0.17900 0.20232 0.20601 0.21869 0.22899 0.23316 0.23648 0.24085 0.24395 0.24736 0.24912 0.24992 0.25016 0.25072 0.25159 0.25429 0.27172 0.27843 0.28372 0.29355 0.30254 0.30474 0.31107 0.32227 0.33613 0.33833 0.33870 0.33887 0.33980 0.33993 0.34033 0.34055 0.34079 0.34133 0.34182 0.34235 0.34274 0.34288 0.34313 0.34329 0.34413 0.34424 0.34475 0.34919 0.35077 0.35157 0.35402 0.37254 0.39611 0.40386 0.41614 0.41691 0.41748 0.42069 0.43342 0.44523 0.45249 0.45818 0.46077 0.46657 0.47747 0.48546 0.49266 0.51499 0.51894 0.52694 0.52751 0.52898 0.53254 0.62396 RFO step: Lambda=-1.02968270D-07. 1 2 3 0.00096865 0.00000104 0.00000000 0.00000053 0.00000009 0.00000009 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 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 2.66592 2.79705 2.68303 2.80455 2.67741 2.79838 2.64733 1.87684 2.67781 1.86425 2.81108 2.79125 2.79460 2.92939 2.89457 2.12528 2.87475 2.08954 2.09237 2.90376 2.11790 2.08997 2.87103 2.08888 2.12118 2.68429 2.68178 2.87405 2.09267 2.09334 2.67781 2.67435 2.68581 2.68195 2.65097 2.06850 2.68364 2.65783 2.06945 2.65142 2.07598 2.68888 2.68222 2.08055 2.08220 2.09248 2.08965 2.08776 2.08082 2.09174 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1.86428 2.81096 2.79120 2.79457 2.92938 2.89461 2.12536 2.87474 2.08954 2.09240 2.90374 2.11796 2.08998 2.87096 2.08889 2.12125 2.68432 2.68177 2.87406 2.09269 2.09335 2.67784 2.67430 2.68580 2.68195 2.65096 2.06850 2.68361 2.65791 2.06947 2.65139 2.07599 2.68888 2.68226 2.08056 2.08224 2.09252 2.08969 2.08783 2.08083 2.09179 2.08762 2.08044 2.04685 1.97351 2.00224 1.89526 1.95177 1.98580 1.94359 1.95562 1.86942 1.96593 1.91635 1.95339 1.88015 1.87699 1.95244 1.92820 1.87827 1.91071 1.92279 1.86943 1.90568 1.95742 1.88559 1.91842 1.92343 1.87285 1.95958 1.90037 1.94731 1.90968 1.89696 1.84630 2.12785 2.07092 2.08421 1.92682 1.92214 1.88976 1.92436 1.92510 1.87468 2.09472 2.09895 2.08933 2.11768 2.07869 2.08641 2.09877 2.08407 2.10012 2.11196 2.11674 2.05447 2.02987 2.14315 2.10749 2.10711 2.11107 2.06499 2.10357 2.08270 2.09689 2.09542 2.11154 2.07620 2.06823 2.11387 2.09833 2.09850 2.10174 2.08294 2.19268 1.99104 2.09936 1.83146 1.93450 1.92253 1.93757 1.91797 1.91831 1.92111 1.92432 1.84316 1.92360 1.92194 1.92832 1.92095 1.93543 1.83978 1.91944 1.91726 1.92966 2.29311 -0.92649 -3.11228 1.07807 -1.04879 -1.90173 1.23321 1.08105 -1.04476 -3.12808 -2.08481 1.13630 1.10004 -1.02779 -3.11662 3.14104 -0.00247 -0.02330 3.13386 -2.84319 -0.68809 1.40313 1.20964 -2.91845 -0.82723 1.14136 -0.98936 -3.04985 -2.91767 1.23479 -0.82570 -0.87499 -2.99240 1.25948 -3.12154 1.04424 -0.98706 -0.91045 -3.04381 1.20394 -3.07324 1.07658 -0.95885 1.15016 -0.98321 -3.01864 0.10308 -3.06106 2.21075 -0.95339 -2.01077 1.10828 0.34963 -2.81253 2.49297 -0.66919 -1.73879 1.38224 -0.95626 -3.08537 1.15276 1.19778 -0.93133 -2.97638 -3.02475 1.12933 -0.91572 0.26763 -2.90464 2.37970 -0.79257 -1.89515 1.21577 0.01909 3.13794 -3.09980 0.01906 -3.13992 -0.00494 -0.02029 3.11468 0.40550 -2.71314 2.53331 -0.58533 -1.68229 1.48225 -0.02036 -3.13114 -3.14150 0.03090 -3.14130 0.00589 -0.02020 3.12698 -0.04412 -3.10941 3.06736 0.00206 -0.00190 -3.13578 3.11693 -0.01694 -3.13943 0.00406 0.00856 -3.13114 0.02953 -3.10554 3.08974 -0.04533 -3.08664 -0.02383 0.04951 3.11232 -3.13963 -0.01449 -0.00581 3.11932 -0.01818 -3.07890 3.11683 0.05611 0.00066 -3.12629 3.14035 0.01341 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000014 0.005777 0.000969 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.688510e-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 R49 R50 R51 R52 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 16 16 17 18 18 19 19 20 22 24 24 24 25 25 25 26 26 26 17 24 20 25 21 26 22 39 23 40 7 9 10 8 11 27 13 28 29 12 30 31 14 32 33 15 16 15 34 35 14 18 17 19 22 36 20 21 37 23 38 21 23 41 42 43 44 45 46 47 48 49 1.4107 1.4801 1.4198 1.4841 1.4168 1.4808 1.4009 0.9932 1.417 0.9865 1.4876 1.4771 1.4788 1.5502 1.5317 1.1247 1.5213 1.1057 1.1072 1.5366 1.1207 1.106 1.5193 1.1054 1.1225 1.4205 1.4191 1.5209 1.1074 1.1077 1.417 1.4152 1.4213 1.4192 1.4028 1.0946 1.4201 1.4065 1.0951 1.4031 1.0986 1.4229 1.4194 1.101 1.1019 1.1073 1.1058 1.1048 1.1011 1.1069 1.1047 1.1009 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 20 21 22 23 7 7 9 6 6 6 8 8 11 7 7 7 13 13 28 6 6 6 12 12 30 6 6 6 14 14 32 7 7 15 9 9 9 15 15 34 8 8 14 10 10 13 11 11 12 11 11 22 1 1 14 13 13 21 15 15 23 2 2 17 3 3 18 4 4 16 5 5 19 1 1 1 41 41 42 2 2 2 44 44 45 3 3 3 47 47 48 1 2 3 4 5 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 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 25 26 39 40 9 10 10 8 11 27 11 27 27 13 28 29 28 29 29 12 30 31 30 31 31 14 32 33 32 33 33 15 16 16 15 34 35 34 35 35 14 18 18 13 17 17 12 19 19 22 36 36 14 20 20 21 37 37 23 38 38 17 21 21 18 20 20 16 23 23 19 22 22 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 117.2668 113.084 114.6965 108.6062 111.8267 113.7764 111.3523 112.0498 107.1066 112.6426 109.796 111.9226 107.7264 107.5431 111.8674 110.48 107.6169 109.4739 110.1653 107.1118 109.1835 112.1527 108.0381 109.92 110.201 107.3092 112.2725 108.8816 111.5728 109.4147 108.6885 105.7921 121.9158 118.6546 119.4172 110.3998 110.1321 108.2712 110.2593 110.2978 107.4132 120.0212 120.2607 119.7077 121.3315 119.0979 119.5474 120.2494 119.4067 120.331 121.0082 121.273 117.7178 116.3058 122.7943 120.7475 120.7255 120.9548 118.319 120.5259 119.3294 120.1433 120.058 120.9866 118.9543 118.5068 121.1037 120.2321 120.238 120.4213 119.3406 125.6236 114.0835 120.2869 104.9333 110.8285 110.1472 111.0162 109.8936 109.9242 110.064 110.247 105.5986 110.227 110.1219 110.4907 110.059 110.8851 105.4115 109.9834 109.8527 110.5617 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 17 17 17 25 25 20 20 20 26 26 21 21 21 39 39 40 40 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 6 6 6 11 11 11 27 27 27 6 6 8 8 27 27 7 7 28 28 29 29 6 6 6 30 30 30 31 31 31 6 6 32 32 33 33 7 7 16 16 7 7 15 15 9 9 34 34 35 35 8 8 18 18 8 8 14 14 10 10 13 13 11 11 12 12 11 11 36 36 1 1 14 14 13 13 37 37 15 15 38 38 2 2 17 17 4 4 16 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 17 17 24 24 24 20 20 25 25 25 21 21 26 26 26 22 22 23 23 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 15 15 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 22 22 22 22 20 20 20 20 21 21 21 21 23 23 23 23 21 21 21 21 23 23 23 14 20 41 42 43 17 21 44 45 46 18 20 47 48 49 16 23 19 22 8 11 27 8 11 27 12 30 31 12 30 31 14 32 33 14 32 33 13 28 29 13 28 29 13 28 29 15 16 15 16 15 16 14 18 14 18 14 18 15 34 35 15 34 35 15 34 35 13 17 13 17 13 17 12 19 12 19 22 36 22 36 11 19 11 19 11 19 10 17 10 17 21 37 21 37 1 20 1 20 23 38 23 38 4 23 4 23 2 21 2 21 3 20 3 20 5 22 5 22 3 18 3 18 5 19 5 131.3763 -53.0858 -178.3603 61.7335 -60.133 -109.0718 70.556 61.96 -59.8458 -179.2098 -119.3335 65.2175 62.9669 -58.9524 -178.6299 179.9677 -0.1423 -1.3525 179.5411 -162.8962 -39.4167 80.4017 69.3191 -167.2014 -47.383 65.392 -56.6903 -174.7525 -167.1837 70.7341 -47.3282 -50.1537 -171.4665 72.141 -178.8643 59.8229 -56.5696 -52.1608 -174.3933 68.9822 -176.0826 61.6849 -54.9397 65.8988 -56.3337 -172.9583 5.8993 -175.3923 126.6588 -54.6328 -115.2134 63.4951 20.0207 -161.152 142.8269 -38.3458 -99.6357 79.1916 -54.7993 -176.7919 66.0343 68.6181 -53.3746 -170.5483 -173.3123 64.6951 -52.4786 15.3474 -166.4138 136.3541 -45.4071 -108.569 69.6698 1.0904 179.7907 -177.6085 1.0918 -179.9055 -0.2851 -1.164 178.4563 23.2456 -155.4427 145.1632 -33.5251 -96.3709 84.9409 -1.162 -179.393 -179.9959 1.7731 -179.9831 0.332 -1.1521 179.163 -2.522 -178.1577 175.7487 0.113 -0.1076 -179.6673 178.5917 -0.968 -179.8747 0.2342 0.4919 -179.3993 1.693 -177.9422 177.0383 -2.597 -176.8659 -1.3759 2.8272 178.3172 -179.8866 -0.8314 -0.3305 178.7248 -1.0382 -176.4093 178.5936 3.2225 0.036 -179.1228 179.927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.21769999999975 AuxInfo=1/0/N:26,24,25,12,9,8,19,18,16,10,15,13,11,14,7,23,22,21,17,20,6,5,4,3,1,2/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3/rA:49OOOOONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s6;s7;s9;s8;s10s13;s11s12;s11;s1s14;s13;s15;s2s17;s3s18s20;s4s16;s5s19s22;s1;s2;s3;s7;s8;s8;s9;s9;s10;s10;s12;s12;s16;s18;s19;s4;s5;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.744435 0.000000 4.773823 2.766467 0.000000 9.922365 10.804249 9.543814 0.000000 10.660180 12.051968 11.232015 2.777580 0.000000 4.268698 6.115157 6.396019 6.170070 6.443508 0.000000 5.062196 6.460717 6.191793 4.932606 5.704995 1.483730 0.000000 4.928375 5.672712 4.900762 5.211491 6.453438 2.442332 1.548750 0.000000 5.114418 7.304471 7.819203 6.402502 6.129941 1.465284 2.437752 3.763423 0.000000 2.850951 4.910908 5.670599 7.356947 7.852996 1.472880 2.428528 2.928136 2.412212 0.000000 6.542379 7.937698 7.440090 3.672887 4.177766 2.518847 1.527385 2.545851 2.839561 3.802219 0.000000 6.492254 8.517621 8.718301 5.662230 4.890023 2.439883 2.946614 4.223613 1.526596 3.750924 2.528668 0.000000 3.675078 4.163664 3.663764 6.684678 7.931612 2.830980 2.558518 1.509195 4.272254 2.526053 3.899528 5.106780 0.000000 2.400681 3.670506 4.162168 7.594837 8.514193 2.484111 2.872528 2.527757 3.772943 1.508643 4.363995 4.920424 1.403478 0.000000 7.116533 8.816512 8.569899 4.157605 3.665074 2.854198 2.549303 3.731480 2.512444 4.281924 1.407907 1.504781 4.958545 5.164782 0.000000 7.570284 8.643518 7.738344 2.381364 3.662899 3.822559 2.551841 3.034273 4.224294 4.975827 1.404947 3.805075 4.508000 5.275003 2.417006 0.000000 1.365189 2.389605 3.662612 8.942401 9.914885 3.765639 4.264096 3.811209 4.918277 2.521607 5.763892 6.164735 2.424087 1.401340 6.533236 6.647715 0.000000 4.152915 3.658577 2.380100 7.363961 8.902041 4.220129 3.850177 2.521121 5.669572 3.809852 5.060752 6.452713 1.401374 2.424052 6.204761 5.416586 2.787864 0.000000 8.517228 10.166827 9.754318 3.657494 2.380028 4.251242 3.838531 4.874647 3.793503 5.684425 2.435744 2.510612 6.215538 6.534047 1.402684 2.782858 7.912366 7.381611 0.000000 2.380638 1.363709 2.393261 9.451474 10.698475 4.893397 5.137935 4.309009 6.166911 3.806138 6.597971 7.313933 2.799978 2.425925 7.516479 7.286078 1.394517 2.414042 8.850617 0.000000 3.654050 2.386183 1.362390 8.745184 10.243693 5.074953 4.972165 3.806049 6.480879 4.308255 6.303284 7.436492 2.425936 2.799851 7.375864 6.758025 2.413952 1.394523 8.618189 1.392718 0.000000 8.895188 10.015714 9.035532 1.362609 2.391502 4.950771 3.839678 4.368015 5.085605 6.219424 2.437411 4.299741 5.863856 6.619585 2.795155 1.396047 8.004584 6.735920 2.408136 8.654988 8.097483 0.000000 9.313685 10.706106 9.961612 2.390997 1.361899 5.123223 4.343150 5.133004 4.914995 6.516800 2.815953 3.796623 6.597575 7.158905 2.426498 2.414299 8.560036 7.610676 1.392744 9.354891 8.935486 1.390547 0.000000 1.424993 2.875900 5.205695 10.986150 11.581929 5.176041 6.136150 5.917991 5.960207 3.889582 7.554339 7.246367 4.648826 3.465004 8.008711 8.636222 2.378214 4.965109 9.387286 2.967242 4.276346 9.923967 10.258835 0.000000 3.361294 1.425535 3.390391 11.401295 12.787094 6.908550 7.138357 6.444660 8.021201 5.615080 8.641697 9.327469 4.970118 4.471308 9.583805 9.278817 3.225926 4.456756 10.941385 2.378099 3.223009 10.672516 11.432628 3.699196 0.000000 5.496526 3.393700 1.426184 10.173397 11.760058 7.066121 6.974355 5.606631 8.501638 6.446670 8.130114 9.283348 4.465974 4.971160 9.175283 8.441375 4.464105 3.217971 10.310951 3.232067 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4.379462 5.096024 6.239678 2.456227 4.360328 5.867648 6.615965 2.839825 1.402831 8.010475 6.750125 2.447846 8.679832 8.113157 0.000000 9.286073 10.809217 10.018906 2.447617 1.417035 5.146287 4.360659 5.131022 4.920680 6.548599 2.829487 3.842603 6.606945 7.171385 2.450645 2.435951 8.591050 7.631911 1.403074 9.407777 8.969171 1.419369 0.000000 1.480135 2.948925 5.414673 11.178396 11.875478 5.346126 6.263778 6.101063 6.123058 3.978683 7.709972 7.440377 4.814164 3.600227 8.198276 8.774619 2.468655 5.134598 9.610557 3.072081 4.426171 10.095040 10.465307 0.000000 3.800831 1.484103 3.156055 11.271847 12.808812 7.084444 7.174090 6.473321 8.277736 5.843559 8.667956 9.537222 5.005440 4.631679 9.693766 9.194082 3.439726 4.376569 11.037919 2.422954 3.117572 10.590655 11.439055 4.051509 0.000000 5.453024 3.085228 1.480841 10.725014 12.291076 7.325662 7.261303 5.979327 8.752152 6.572370 8.524614 9.584494 4.723373 5.089592 9.551952 8.887556 4.413614 3.506218 10.752189 3.097802 2.439976 10.156759 11.021139 5.523747 3.612636 0.000000 4.918284 6.430566 6.265912 5.139179 6.179369 2.147295 1.124652 2.174738 2.922491 2.614625 2.156288 3.686756 2.820145 2.989727 3.252470 2.831558 4.255767 4.027482 4.451045 5.133910 5.038645 4.149952 4.809093 6.306566 6.879588 7.436474 0.000000 5.731188 6.230720 4.996786 4.710022 6.338007 3.415326 2.196612 1.105735 4.642252 3.919327 2.826752 4.945788 2.158336 3.374087 4.162426 2.783170 4.552639 2.712568 5.117926 4.843702 4.082626 4.073724 5.082487 6.932428 6.722938 6.136311 2.487216 0.000000 5.483290 6.271526 5.329278 5.322146 6.277538 2.730270 2.160538 1.107237 3.974618 3.482588 2.729035 4.083914 2.168294 3.136026 3.626469 3.262780 4.390057 2.990328 4.674242 4.867050 4.278043 4.394681 4.987155 6.462395 7.118688 6.133455 3.076987 1.780196 0.000000 5.343316 7.751689 8.336035 6.413558 6.281429 2.164769 2.761462 4.235369 1.120745 2.836121 3.045074 2.188771 4.750136 4.215146 2.835951 4.282455 5.322785 6.152937 3.998180 6.610106 6.955625 5.123443 5.002230 6.493057 8.429268 9.271116 2.775783 4.939716 4.650689 0.000000 4.842603 7.392615 8.231781 7.528882 7.168577 2.101560 3.415113 4.535350 1.105966 2.582606 3.900880 2.181282 4.794117 4.030323 3.470474 5.307464 4.979242 6.170205 4.680949 6.330559 6.823177 6.161952 5.894142 5.674447 8.330931 8.913196 3.835438 5.495240 4.655273 1.793546 0.000000 2.566921 5.075971 6.231428 8.308646 8.615880 2.113492 3.396344 3.867423 2.691804 1.105385 4.619032 4.012094 3.355774 2.155591 4.857907 5.886117 2.730699 4.530901 6.255531 4.109704 4.830859 7.074852 7.226229 3.442195 6.085211 6.826529 3.675144 4.890085 4.171159 3.223649 2.347967 0.000000 2.855442 5.216939 6.204888 7.602836 8.215187 2.160465 2.835919 3.598196 2.715232 1.122481 4.142466 4.187840 3.202768 2.158950 4.667455 5.225633 2.891514 4.420097 6.044365 4.202990 4.824192 6.477039 6.821981 4.193297 5.836990 7.124438 2.549325 4.371072 4.313533 2.640189 2.875534 1.776848 0.000000 7.231358 9.560102 9.859066 6.218738 5.106043 3.420313 3.975454 5.268987 2.181474 4.612924 3.397281 1.107394 6.159999 5.890952 2.169281 4.565210 7.107230 7.536350 2.707005 8.341206 8.512621 4.845640 4.076676 8.156163 10.435825 10.643629 4.509306 5.969328 5.183109 2.484410 2.554258 4.735188 4.860599 0.000000 6.562306 8.620237 8.737972 6.253267 5.466821 2.733843 3.452517 4.335404 2.157678 4.010873 3.120302 1.107748 5.175257 5.033528 2.170037 4.385838 6.252836 6.460580 3.038035 7.371978 7.439734 4.873414 4.315856 7.357786 9.646051 9.372338 4.339476 5.172267 3.958612 3.088206 2.446985 4.057302 4.652738 1.785396 0.000000 7.399840 8.283035 7.140882 2.628552 4.523270 4.206664 2.752374 2.874931 4.864154 5.129926 2.196560 4.743395 4.211170 5.129924 3.453985 1.094601 6.424800 4.925631 3.908539 6.912101 6.257733 2.143478 3.415601 8.713735 8.652053 8.342478 2.803734 2.238974 3.287749 4.870278 5.931962 6.131599 5.321058 5.524615 5.256968 0.000000 5.322320 4.624158 2.617845 7.044187 8.762672 4.894962 4.241144 2.770578 6.352915 4.746789 5.241645 6.906248 2.190062 3.448859 6.447537 5.329184 3.914407 1.095107 7.497792 3.433990 2.153767 6.554709 7.542371 6.203516 5.110365 3.689828 4.467454 2.565553 3.060353 6.791267 6.911548 5.479300 5.319950 7.993556 6.882064 4.708450 0.000000 9.110139 11.052313 10.731934 4.617669 2.787418 4.906912 4.757346 5.794758 4.174954 6.340260 3.444809 2.748452 7.094024 7.301730 2.179087 3.912926 8.673252 8.312102 1.098559 9.705875 9.528741 3.444524 2.173356 10.131626 11.860997 11.588508 5.355087 6.141457 5.529384 4.393550 4.871992 6.720446 6.661863 2.515060 3.105276 5.006939 8.451859 0.000000 10.741977 11.816064 10.535677 0.993181 2.160395 6.925790 5.764060 6.143407 7.003784 8.183299 4.414698 6.150763 7.624070 8.484262 4.654476 3.242439 9.856156 8.341491 3.849660 10.420969 9.724619 1.958778 2.452844 12.009210 12.238337 11.642958 5.980618 5.644337 6.106629 6.967342 8.057747 9.032530 8.383504 6.475865 6.617836 3.590467 7.972150 4.561677 0.000000 11.084881 12.729263 11.959164 3.693002 0.986517 6.868597 6.275528 7.071104 6.384633 8.308950 4.752342 5.075994 8.541433 9.048199 4.015952 4.428708 10.465882 9.573309 2.610854 11.330772 10.911811 3.236514 2.005170 12.204496 13.407729 12.905799 6.739200 7.053251 6.809202 6.455854 7.218885 8.865579 8.580098 4.944273 5.423106 5.356365 9.459792 2.475632 3.121683 0.000000 2.059813 3.856044 6.447863 11.779298 12.342956 5.801000 6.822908 6.868064 6.351114 4.419993 8.229029 7.727281 5.669246 4.352898 8.608419 9.357365 3.343637 6.114648 10.011476 4.070921 5.452574 10.650565 10.940312 1.100980 4.755261 6.580994 6.794872 7.723966 7.265430 6.620512 5.776957 3.763205 4.446510 8.322229 7.700758 9.357744 7.199085 10.461324 12.585144 12.620958 0.000000 2.136510 2.246570 4.960623 11.738617 12.619189 6.163467 6.926490 6.573050 7.064651 4.792534 8.413977 8.367717 5.160913 4.122629 9.020335 9.378067 2.784136 5.186709 10.433486 2.855304 4.216636 10.732267 11.206207 1.101852 3.302232 4.925731 6.923717 7.300864 6.956680 7.418647 6.694500 4.401877 4.989115 9.135398 8.278531 9.206932 6.207232 11.014303 12.606783 13.002510 1.815587 0.000000 2.132111 3.456124 5.568097 11.093740 11.643357 5.180565 6.209665 5.985850 5.953860 3.987421 7.577329 7.132421 4.790295 3.660412 7.959512 8.695990 2.764783 5.148273 9.344565 3.382747 4.561221 9.967939 10.252289 1.107290 4.767697 5.515228 6.447596 6.899834 6.159004 6.499386 5.436910 3.294451 4.461732 7.865573 6.892567 8.717956 6.172072 9.808304 11.887437 11.924436 1.807736 1.808787 0.000000 3.523755 2.133394 3.842260 10.972524 12.488453 6.780516 6.852117 6.356284 7.873101 5.495142 8.345939 9.205372 4.960615 4.454748 9.365102 8.881951 3.347260 4.570394 10.709212 2.714111 3.527733 10.278472 11.117419 4.038522 1.105793 4.550474 6.411140 6.598835 7.127054 7.889217 7.947790 5.799809 5.287780 10.044134 9.430925 8.351761 5.366548 11.528941 11.935893 13.083614 4.580043 3.482365 4.909305 0.000000 4.573533 2.134943 2.496640 10.963408 12.680183 7.340647 7.224872 6.357717 8.625347 6.241697 8.657097 9.790451 4.959307 4.899711 9.784471 9.026142 3.913228 4.081283 11.073880 2.700309 2.853905 10.399442 11.348359 4.957410 1.104796 3.129471 6.932953 6.442252 6.998288 8.786892 8.800212 6.623549 6.288922 10.739839 9.901889 8.381957 4.613498 11.958123 11.943544 13.337734 5.746720 4.254067 5.561989 1.813316 0.000000 4.430772 2.072167 3.934162 12.371300 13.882201 8.035368 8.214547 7.528290 9.184811 6.739691 9.720211 10.475137 6.040422 5.588527 10.706840 10.280887 4.300539 5.395725 12.066891 3.325936 4.073402 11.678938 12.505614 4.362071 1.101121 4.060602 7.930600 7.806765 8.132228 9.343207 9.152320 6.862675 6.720131 11.351761 10.550911 9.751040 6.107884 12.863708 13.336593 14.465238 4.946943 3.431443 5.100940 1.809145 1.812384 0.000000 5.718044 3.749441 2.131320 10.453760 11.892040 7.122936 7.099352 5.752099 8.545971 6.530173 8.266007 9.240431 4.635556 5.104714 9.214486 8.650417 4.623828 3.489065 10.366714 3.503682 2.745173 9.859445 10.653510 5.748613 4.538157 1.106899 7.438300 5.968931 5.707766 9.177129 8.699028 6.734544 7.231264 10.313260 8.918256 8.184627 3.569057 11.163458 11.330790 12.470895 6.838145 5.289147 5.528470 5.420782 4.146385 5.021639 0.000000 4.949275 2.403287 2.140014 11.376529 12.820510 7.416592 7.543037 6.404463 8.777961 6.492506 8.896897 9.724724 5.019790 5.077726 9.851500 9.399654 4.142433 3.994490 11.120031 2.839197 2.726917 10.711080 11.504815 4.789522 3.081081 1.104712 7.685850 6.701333 6.598887 9.285724 8.813915 6.603287 6.997766 10.743936 9.508232 8.918392 4.425514 11.908477 12.296356 13.390744 5.804076 4.065311 4.828447 4.099738 2.898675 3.337433 1.811462 0.000000 6.444918 3.884610 2.066738 11.332603 13.040019 8.328522 8.159853 6.828325 9.770664 7.597955 9.381845 10.580509 5.639497 6.096413 10.465781 9.630155 5.424463 4.329900 11.626437 4.058924 3.333161 10.870803 11.807047 6.500841 4.087768 1.100919 8.288547 6.853950 6.993472 10.258668 9.972217 7.896436 8.104010 11.649685 10.383757 9.005351 4.320517 12.495525 12.255938 13.695352 7.529377 5.814163 6.544549 5.067576 3.412692 4.388820 1.806913 1.812927 0.000000 0.4482002 0.0895767 0.0777839 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= 290 291 291 291 291 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 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= 16582 LenP2D= 51196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.21D-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= 289 289 289 289 291 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1204.79873049528 -1204.90820491391 -0.109474418634 -1205.12515528114 -0.216950367229 -1205.15191980678 -0.026764525644 -1205.17328089526 -0.021361088477 -1205.17540882507 -0.002127929813 -1205.17547031953 -0.000061494456 -1205.17548427167 -0.000013952137 -1205.17544716913 0.000037102538 -1205.17544695036 0.000000218771 -1205.17544772135 -0.000000770998 -1205.17544784758 -0.000000126226 -1205.17544787395 -0.000000026374 -1205.17544787438 -0.000000000422 -1205.17544787457 -0.000000000188 -1205.17544787454 0.000000000024 -1205.17544787447 0.000000000072 -1205.17544787 17 1.201191229444e+03 -7.504341932507e+03 2.753595854028e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117931814. IVT= 303840 IEndB= 303840 NGot= 2818572288 MDV= 1715107543 LenX= 1715107543 LenY= 1715013466 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.27348382e-01 -1.11363018e+00 -6.86580149e-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 8 8 8 8 7 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 -0.013519817 -0.022553207 0.020987750 0.028239360 -0.008324561 -0.028008958 0.020704914 0.025433964 0.025157926 -0.000960936 0.026785387 0.010355226 -0.031849176 0.025791019 0.003138169 0.000121104 0.001766666 -0.003222241 0.000928558 0.008226645 -0.013205444 -0.000497215 -0.000947721 0.004777583 -0.004758247 0.000222247 -0.012114671 0.002458261 0.003041077 -0.012626350 0.004089064 -0.005639091 0.000571050 -0.000706961 -0.002068562 0.002781094 -0.003408878 -0.000829449 0.000405142 -0.009749860 -0.005684211 0.004299122 0.001405655 -0.005997317 -0.004927863 0.006681248 0.000254167 0.000658087 -0.009628704 0.014251197 -0.002402883 -0.007918042 0.002153522 -0.000524584 0.010443807 -0.000988812 0.003248882 -0.007038182 0.004900085 0.004730906 -0.021144403 -0.001733074 -0.006121294 0.014088795 -0.003636495 0.002150468 0.020528791 -0.027369839 -0.007040791 0.016126184 -0.014859780 -0.011950348 0.007830604 0.001238963 0.016425242 0.006540505 0.002827497 -0.013296777 0.004986497 0.001104580 0.014572933 -0.003237064 0.005752438 0.002128400 -0.006038140 -0.000585099 -0.003903926 -0.003861763 -0.002876322 0.013420845 0.006691305 -0.003100295 -0.001509317 0.001820490 -0.005849041 0.000312143 0.000448613 -0.006436682 0.013361498 -0.005344842 -0.005388570 -0.000013749 0.003745127 -0.002970026 -0.005929348 0.000597365 0.005423988 0.001438986 -0.000092203 0.005883273 -0.000211845 -0.004401853 -0.006055667 -0.002747670 -0.018068820 0.004833338 -0.001845669 -0.010760050 -0.007227503 -0.005027820 -0.003314823 -0.007318194 0.000787679 0.007531812 0.003282932 -0.002256055 0.000666294 0.004877483 -0.004959342 -0.003775865 -0.005232333 0.006957748 -0.001212885 0.007305161 0.004731965 0.004999188 -0.001076623 -0.003342899 -0.006839253 0.001653514 -0.007477844 0.003482400 -0.006441741 -0.005715706 0.002972044 0.004181072 0.002984550 0.031849176 0.009730623 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1205.20475643192 -1205.20485878889 -0.000102356974 -1205.20485650515 0.000002283739 -1205.20491991784 -0.000063412684 -1205.20492025222 -0.000000334381 -1205.20492027138 -0.000000019161 -1205.20492046861 -0.000000197229 -1205.20492048433 -0.000000015724 -1205.20492048456 -0.000000000228 -1205.20492048469 -0.000000000131 -1205.20492048472 -0.000000000024 -1205.20492048 11 1.199447095712e+03 -7.444928264169e+03 2.725158138925e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117931814. IVT= 303840 IEndB= 303840 NGot= 2818572288 MDV= 1715107543 LenX= 1715107543 LenY= 1715013466 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 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 -18.805317 -18.781477 -18.780067 -18.776918 -18.774579 -13.984689 -9.966205 -9.959733 -9.955637 -9.952858 -9.952186 -9.937835 -9.934708 -9.933052 -9.929128 -9.916583 -9.916495 -9.908702 -9.908443 -9.907490 -9.907282 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0.961109 0.970552 0.974069 0.986704 0.991539 0.998822 1.014915 1.038354 1.049450 1.061533 1.067502 1.074842 1.084095 1.094740 1.105684 1.108988 1.114191 1.118472 1.122171 1.130049 1.137828 1.147072 1.150666 1.158848 1.177693 1.197121 1.199897 1.208236 1.213598 1.227022 1.234263 1.264958 1.276129 1.320523 1.351315 1.390002 1.408179 1.442421 1.497166 1.511558 1.654613 1.714770 1.719622 1.757820 1.764426 1.783149 22.293929 22.380949 22.522686 22.530486 22.533825 22.539704 22.577819 22.582986 22.598238 22.612669 22.644771 22.658291 22.690727 22.702841 22.716659 22.727699 22.734002 22.746481 22.811213 22.833278 31.577913 41.504818 41.535542 41.546822 41.566786 41.581261 29.117420 29.117007 29.117671 29.117362 29.117560 22.048292 15.955403 15.955174 15.954723 15.955139 15.954626 15.958481 15.958515 15.958391 15.957966 15.956656 15.957979 15.954275 15.953996 15.953561 15.954003 15.952667 15.953204 15.956016 15.952916 15.955107 2.509769 2.407063 2.669499 2.533196 2.648027 1.661148 1.557634 1.614589 1.490753 1.613299 1.686837 1.730424 1.673868 1.658952 1.649461 1.591300 1.660411 1.620209 1.689320 1.579285 1.532353 1.609364 1.674301 1.671767 1.672828 1.357865 1.583158 1.412029 1.669631 1.441708 1.504904 1.280275 1.297140 1.281765 1.249191 1.320010 1.231366 1.309691 1.328877 1.322764 1.190174 1.278887 1.316513 1.213845 1.352753 1.368967 1.337673 1.667181 1.479834 1.606930 1.241767 1.384300 1.751291 1.911874 1.879377 1.952864 1.795903 1.572275 1.690433 1.795641 1.510673 2.166825 1.924217 2.175308 1.457358 1.679705 1.842600 1.778070 1.660166 1.494984 1.637158 1.646245 1.729707 1.553253 2.025649 1.890854 1.966434 1.740754 1.447145 1.481851 1.475918 1.573069 1.505573 1.376173 1.314131 1.302236 1.360146 1.595875 1.458625 1.515901 1.444892 1.354762 1.365164 1.190511 1.601806 1.329215 1.428384 1.505193 1.275643 1.615595 1.370770 1.403772 1.539329 1.484150 1.360393 1.514045 1.322487 1.486084 1.539547 2.276411 1.697861 1.590376 1.798575 1.727010 1.535510 1.472666 1.513017 1.563931 1.450622 1.408874 1.594297 1.629276 1.753164 1.575115 1.792611 1.514857 1.675774 1.605509 1.632350 1.696874 1.995594 1.946740 1.681532 1.764868 1.677771 1.646821 1.739296 1.756158 1.811476 1.701114 1.985967 1.987605 2.024221 1.949448 2.133871 1.773117 2.293417 1.997971 1.997240 2.071157 2.247535 2.448606 2.228745 1.779124 1.790809 1.897564 2.545531 2.154926 2.068583 2.182508 1.806678 2.046469 1.855335 1.771657 1.783343 2.009434 1.862871 1.934978 2.137252 2.146871 1.805501 2.205671 2.425320 2.840506 1.996522 2.854976 2.665172 2.786745 2.396674 2.819204 2.274610 2.427005 2.450993 2.183189 2.374908 2.210618 2.358698 2.476995 2.487090 2.404102 2.421259 2.518487 2.439748 2.653524 2.354453 2.618145 2.702532 2.771135 2.850619 3.094806 2.845798 2.832710 2.854659 2.948267 2.722154 2.729309 2.856790 2.773512 2.868046 2.777574 2.676522 2.752488 2.607375 2.928949 2.988329 2.867689 2.795123 2.755971 2.811997 2.726517 2.687510 2.722998 2.787516 2.706290 2.765917 2.781017 2.824931 2.743155 2.873527 2.704762 2.749191 2.770306 2.719743 2.917391 2.675341 2.803052 2.850134 2.896446 2.932459 3.008354 3.061887 2.802435 3.038346 2.946906 2.961067 2.991850 3.105845 3.114126 3.937448 4.851895 5.373164 5.198383 5.277518 5.459973 57.406859 57.406494 57.392740 57.410147 57.394141 57.392474 57.410849 57.408795 57.404808 57.412420 57.401187 57.410866 57.394333 57.402795 57.389867 57.395899 57.393945 57.396932 57.386767 57.389103 80.071914 105.845899 105.844917 105.843105 105.840594 105.840182 1.199447095712D+03 PT9366.300S 2017-07-10T09:33:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O N 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 -0.277600 -0.275057 -0.272872 -0.419667 -0.454956 -0.104018 -0.157104 -0.592060 -0.399563 -0.499486 0.332294 -0.566841 0.455004 0.113207 0.303530 -0.518566 0.076821 -0.620549 -0.608325 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0.75350 0.37650 0.75731 0.93088 0.87117 -0.01211 0.07489 0.24038 1.17441 0.81386 0.76242 0.35783 0.89093 0.81675 0.83392 -0.08697 -0.03555 0.21093 1.17437 0.81394 0.76605 0.33889 0.93723 0.78432 0.83399 0.01893 0.04595 0.17456 1.17437 0.81396 0.76326 0.33122 0.74120 0.93520 0.87770 -0.00246 0.03863 0.17697 1.17438 0.81429 0.74813 0.69172 0.83800 0.92613 0.86182 0.13674 0.17896 0.15244 1.17439 0.81429 0.74674 0.69625 0.92258 0.95012 0.74994 0.18600 0.18714 0.09791 1.17438 0.81431 0.74671 0.69383 0.85233 0.98075 0.79245 0.15101 0.20393 0.11754 0.50983 0.28284 0.51423 0.26906 0.50862 0.24139 0.51124 0.29378 0.51661 0.26805 0.51351 0.23875 0.50789 0.28462 0.51290 0.28208 0.51017 0.25677 0.51262 0.23255 0.51194 0.22822 0.51369 0.25745 0.47381 0.14383 0.47977 0.14917 0.51438 0.26031 0.50773 0.22677 0.51292 0.27420 0.51240 0.25790 0.50956 0.23541 0.51452 0.26155 0.51283 0.26703 0.50939 0.23910 0.51429 0.25908 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 O O O N 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 -0.292948 -0.313408 -0.302936 -0.435700 -0.487717 -0.124756 -0.158392 -0.590114 -0.383780 -0.482654 0.339458 -0.560831 0.441519 0.117725 0.316186 -0.509503 0.061054 -0.632826 -0.552908 0.019280 0.261486 0.111760 0.149959 -0.522606 -0.525360 -0.527247 0.207329 0.216712 0.249983 0.194984 0.215335 0.247746 0.207485 0.205024 0.233057 0.254835 0.259843 0.228860 0.382366 0.371062 0.225311 0.265497 0.212882 0.229703 0.255034 0.223932 0.220143 0.251507 0.226627 0.00000 -1.04427168e-01 -1.08399253e+00 -6.83407385e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2654 -2.7552 -1.7370 3.2679 -111.5041 -150.0068 -152.3738 11.5172 5.9667 -0.3000 26.4575 -12.0452 -14.4122 11.5172 5.9667 -0.3000 -119.4499 -23.8906 3.0235 12.1586 -45.7923 -55.3386 24.0192 6.6486 -25.7427 -7.5615 -10756.8408 -2673.4417 -558.3337 302.8716 541.7419 -97.5577 -81.2118 139.7297 -83.0674 -2605.0379 -2325.3888 -542.3876 -11.2302 -19.7890 18.5866 0 -1205.2049205 6.974E-9 2.811E-5 19.6704858,-8.9553377,-10.7151481,8.5627235,4.4361094,-0.223021 C01 [X(C20H23N1O5)] -0.1044272 -1.0839925 -0.6834074 @ 0.000018990 -0.000050168 -0.000030896 0.000129151 0.000029451 0.000026679 0.000004317 0.000014846 -0.000086470 0.000010185 0.000069372 0.000036662 -0.000064871 0.000046130 0.000004552 -0.000008773 0.000032841 0.000002917 0.000022726 -0.000014086 -0.000027590 0.000004180 -0.000016477 0.000004894 -0.000023833 -0.000005076 -0.000018265 0.000018473 0.000028691 -0.000027363 -0.000016829 -0.000006300 -0.000007157 0.000016850 -0.000003801 0.000001171 0.000004531 0.000015022 0.000007724 -0.000022950 -0.000042233 0.000017174 0.000023984 0.000019483 0.000010862 0.000004117 0.000006718 0.000003034 0.000025500 0.000075059 -0.000001839 -0.000017608 -0.000007432 -0.000003899 -0.000026741 0.000016550 -0.000002009 -0.000122396 -0.000002616 -0.000006986 0.000039203 -0.000016934 0.000021685 0.000025220 -0.000049193 -0.000018128 0.000067244 -0.000067930 -0.000020820 -0.000032006 -0.000001003 0.000051794 -0.000027100 -0.000043573 -0.000064465 -0.000041294 -0.000004057 0.000094357 0.000002978 -0.000001852 0.000018931 -0.000004741 -0.000001381 0.000002743 -0.000001282 0.000009187 -0.000003848 -0.000000657 -0.000001329 0.000010331 0.000007115 0.000003056 0.000003297 0.000003260 -0.000004887 0.000006295 -0.000001851 -0.000012467 0.000011317 -0.000003171 -0.000002972 0.000000512 -0.000007510 -0.000003758 -0.000005683 -0.000009924 0.000007090 -0.000000826 0.000002386 0.000003798 0.000000839 0.000004917 -0.000002922 -0.000003189 -0.000018572 -0.000020643 -0.000014303 -0.000006514 -0.000012025 -0.000005289 -0.000004967 -0.000001792 -0.000000691 0.000005370 0.000000341 -0.000012246 0.000005840 0.000003103 -0.000008775 -0.000002689 0.000009043 0.000017010 0.000000921 0.000008980 0.000018773 0.000003503 0.000002596 0.000009502 0.000002327 0.000004516 -0.000009645 0.000004099 -0.000007637 -0.000006823 0.000008893 -0.000001327 0.000004149 334.21769999999975 AuxInfo=1/0/N:26,24,25,12,9,8,19,18,16,10,15,13,11,14,7,23,22,21,17,20,6,5,4,3,1,2/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3/rA:49OOOOONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s6;s7;s9;s8;s10s13;s11s12;s11;s1s14;s13;s15;s2s17;s3s18s20;s4s16;s5s19s22;s1;s2;s3;s7;s8;s8;s9;s9;s10;s10;s12;s12;s16;s18;s19;s4;s5;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000135221 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H23NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.21769999999975 0 1 AuxInfo=1/0/N:26,24,25,12,9,8,19,18,16,10,15,13,11,14,7,23,22,21,17,20,6,5,4,3,1,2/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3/rA:49OOOOONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s6;s7;s9;s8;s10s13;s11s12;s11;s1s14;s13;s15;s2s17;s3s18s20;s4s16;s5s19s22;s1;s2;s3;s7;s8;s8;s9;s9;s10;s10;s12;s12;s16;s18;s19;s4;s5;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15858.inp" -scrdir="/scratch/" chk=000135221-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000135221 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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| 0.000192 0.000044 0.062263 0.016229 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.786617e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2315.1181145433 306 716 306 95 95 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 0 334.21769999999975 AuxInfo=1/0/N:26,24,25,12,9,8,19,18,16,10,15,13,11,14,7,23,22,21,17,20,6,5,4,3,1,2/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3/rA:49OOOOONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s6;s7;s9;s8;s10s13;s11s12;s11;s1s14;s13;s15;s2s17;s3s18s20;s4s16;s5s19s22;s1;s2;s3;s7;s8;s8;s9;s9;s10;s10;s12;s12;s16;s18;s19;s4;s5;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.895896 0.000000 4.955770 2.885860 0.000000 9.893326 10.882027 9.587030 0.000000 10.702488 12.197348 11.293305 2.708327 0.000000 4.238026 6.224603 6.491375 6.224166 6.549632 0.000000 5.005732 6.517150 6.228138 4.968179 5.771109 1.487561 0.000000 4.948861 5.785914 4.971591 5.272124 6.475966 2.443859 1.550164 0.000000 5.094109 7.434798 7.937073 6.449395 6.240228 1.477065 2.483197 3.781154 0.000000 2.786585 4.993495 5.770863 7.409854 7.960014 1.478838 2.449846 2.968342 2.451273 0.000000 6.490214 8.018625 7.500496 3.735070 4.241881 2.512662 1.531740 2.553871 2.831386 3.812462 0.000000 6.480391 8.643050 8.802455 5.761091 5.059083 2.456517 2.996552 4.200030 1.536605 3.781729 2.550963 0.000000 3.710103 4.265002 3.731889 6.725261 7.972273 2.841922 2.544383 1.521253 4.307877 2.560305 3.904367 5.108240 0.000000 2.405689 3.764004 4.251893 7.622132 8.581166 2.489639 2.853200 2.545436 3.808865 1.519285 4.357830 4.936507 1.417034 0.000000 7.090633 8.925918 8.639129 4.240709 3.786292 2.863336 2.581567 3.712174 2.510663 4.308810 1.420463 1.520880 4.959369 5.173324 0.000000 7.499805 8.693018 7.769116 2.431016 3.679991 3.820993 2.538684 3.055403 4.223484 4.980132 1.419135 3.849020 4.507755 5.257233 2.451912 0.000000 1.410747 2.460159 3.756124 8.971820 10.001121 3.794367 4.258037 3.848313 4.974940 2.535428 5.773123 6.208283 2.452419 1.421270 6.565004 6.636991 0.000000 4.227364 3.755219 2.426443 7.410902 8.936799 4.249354 3.846885 2.546928 5.719853 3.852800 5.082525 6.466530 1.415202 2.449169 6.218915 5.430725 2.819530 0.000000 8.509580 10.294376 9.831097 3.728132 2.508524 4.281482 3.873236 4.864426 3.804565 5.727113 2.451858 2.550943 6.228408 6.558534 1.419225 2.814439 7.961317 7.406161 0.000000 2.485389 1.419796 2.472829 9.495603 10.790837 4.951255 5.149934 4.367338 6.249540 3.849756 6.633176 7.380528 2.846142 2.469931 7.571560 7.297129 1.420120 2.453170 8.921977 0.000000 3.763246 2.473988 1.416822 8.785068 10.297283 5.119446 4.974444 3.844211 6.549185 4.355280 6.330815 7.474192 2.452524 2.836241 7.408121 6.768237 2.449048 1.406466 8.662892 1.422893 0.000000 8.842516 10.081798 9.066938 1.400908 2.379935 4.967547 3.841606 4.379462 5.096024 6.239678 2.456227 4.360328 5.867648 6.615964 2.839824 1.402831 8.010474 6.750124 2.447846 8.679832 8.113157 0.000000 9.286073 10.809217 10.018906 2.447617 1.417035 5.146287 4.360659 5.131022 4.920680 6.548599 2.829488 3.842603 6.606946 7.171384 2.450645 2.435951 8.591050 7.631911 1.403073 9.407778 8.969172 1.419370 0.000000 1.480135 2.948924 5.414673 11.178396 11.875479 5.346127 6.263778 6.101063 6.123058 3.978684 7.709972 7.440378 4.814164 3.600227 8.198276 8.774619 2.468656 5.134597 9.610557 3.072081 4.426171 10.095040 10.465307 0.000000 3.800831 1.484103 3.156056 11.271848 12.808812 7.084444 7.174090 6.473322 8.277736 5.843559 8.667956 9.537222 5.005440 4.631679 9.693766 9.194082 3.439726 4.376569 11.037919 2.422954 3.117572 10.590654 11.439055 4.051509 0.000000 5.453024 3.085228 1.480841 10.725015 12.291077 7.325662 7.261303 5.979328 8.752152 6.572370 8.524614 9.584495 4.723373 5.089593 9.551953 8.887556 4.413614 3.506219 10.752190 3.097802 2.439976 10.156759 11.021140 5.523748 3.612636 0.000000 4.918284 6.430566 6.265911 5.139180 6.179369 2.147295 1.124653 2.174737 2.922491 2.614624 2.156288 3.686757 2.820145 2.989727 3.252470 2.831558 4.255767 4.027482 4.451045 5.133910 5.038645 4.149952 4.809093 6.306566 6.879588 7.436474 0.000000 5.731188 6.230720 4.996786 4.710022 6.338007 3.415325 2.196612 1.105736 4.642252 3.919326 2.826752 4.945788 2.158336 3.374087 4.162426 2.783170 4.552638 2.712568 5.117926 4.843702 4.082626 4.073724 5.082488 6.932428 6.722938 6.136311 2.487215 0.000000 5.483289 6.271525 5.329278 5.322147 6.277538 2.730269 2.160537 1.107236 3.974618 3.482587 2.729035 4.083914 2.168294 3.136025 3.626470 3.262780 4.390056 2.990328 4.674242 4.867050 4.278043 4.394681 4.987156 6.462394 7.118687 6.133455 3.076987 1.780196 0.000000 5.343315 7.751688 8.336035 6.413558 6.281429 2.164769 2.761462 4.235368 1.120745 2.836120 3.045074 2.188771 4.750136 4.215146 2.835951 4.282454 5.322785 6.152937 3.998180 6.610107 6.955625 5.123442 5.002229 6.493057 8.429268 9.271116 2.775782 4.939715 4.650688 0.000000 4.842602 7.392615 8.231781 7.528882 7.168576 2.101560 3.415113 4.535349 1.105965 2.582606 3.900880 2.181282 4.794117 4.030323 3.470474 5.307463 4.979242 6.170204 4.680949 6.330559 6.823178 6.161952 5.894142 5.674447 8.330931 8.913196 3.835438 5.495240 4.655273 1.793546 0.000000 2.566921 5.075971 6.231428 8.308646 8.615880 2.113492 3.396344 3.867423 2.691804 1.105386 4.619032 4.012094 3.355774 2.155592 4.857907 5.886116 2.730700 4.530901 6.255531 4.109705 4.830860 7.074852 7.226229 3.442195 6.085212 6.826530 3.675144 4.890085 4.171158 3.223649 2.347967 0.000000 2.855442 5.216938 6.204888 7.602836 8.215186 2.160465 2.835919 3.598195 2.715232 1.122480 4.142466 4.187840 3.202768 2.158951 4.667455 5.225632 2.891514 4.420097 6.044365 4.202991 4.824192 6.477039 6.821981 4.193298 5.836990 7.124438 2.549325 4.371072 4.313533 2.640189 2.875534 1.776847 0.000000 7.231358 9.560101 9.859066 6.218739 5.106043 3.420313 3.975453 5.268987 2.181473 4.612924 3.397281 1.107393 6.159999 5.890951 2.169281 4.565210 7.107230 7.536349 2.707005 8.341206 8.512621 4.845640 4.076676 8.156163 10.435824 10.643630 4.509306 5.969328 5.183108 2.484410 2.554258 4.735187 4.860598 0.000000 6.562306 8.620237 8.737971 6.253267 5.466821 2.733843 3.452516 4.335404 2.157678 4.010872 3.120302 1.107748 5.175256 5.033528 2.170037 4.385838 6.252836 6.460580 3.038035 7.371978 7.439734 4.873414 4.315856 7.357786 9.646051 9.372339 4.339476 5.172267 3.958611 3.088207 2.446986 4.057301 4.652738 1.785397 0.000000 7.399840 8.283035 7.140882 2.628552 4.523270 4.206664 2.752374 2.874931 4.864154 5.129925 2.196560 4.743395 4.211170 5.129924 3.453985 1.094602 6.424800 4.925631 3.908539 6.912101 6.257733 2.143478 3.415601 8.713736 8.652054 8.342479 2.803734 2.238974 3.287750 4.870278 5.931962 6.131599 5.321058 5.524615 5.256968 0.000000 5.322320 4.624158 2.617845 7.044187 8.762671 4.894961 4.241143 2.770578 6.352914 4.746788 5.241645 6.906248 2.190061 3.448859 6.447537 5.329183 3.914407 1.095107 7.497792 3.433990 2.153767 6.554708 7.542370 6.203516 5.110365 3.689829 4.467453 2.565552 3.060353 6.791266 6.911547 5.479300 5.319949 7.993555 6.882064 4.708450 0.000000 9.110138 11.052312 10.731934 4.617669 2.787418 4.906912 4.757346 5.794758 4.174954 6.340260 3.444808 2.748451 7.094024 7.301730 2.179086 3.912926 8.673252 8.312101 1.098558 9.705875 9.528741 3.444524 2.173356 10.131626 11.860996 11.588508 5.355086 6.141457 5.529384 4.393550 4.871992 6.720445 6.661863 2.515060 3.105276 5.006939 8.451858 0.000000 10.741976 11.816063 10.535676 0.993181 2.160396 6.925790 5.764060 6.143407 7.003784 8.183298 4.414698 6.150763 7.624070 8.484261 4.654476 3.242439 9.856155 8.341490 3.849661 10.420969 9.724619 1.958778 2.452845 12.009210 12.238337 11.642958 5.980618 5.644336 6.106629 6.967342 8.057747 9.032530 8.383504 6.475865 6.617836 3.590466 7.972149 4.561677 0.000000 11.084880 12.729262 11.959164 3.693002 0.986516 6.868597 6.275527 7.071104 6.384633 8.308949 4.752342 5.075994 8.541433 9.048198 4.015952 4.428708 10.465882 9.573309 2.610853 11.330772 10.911811 3.236514 2.005169 12.204496 13.407729 12.905799 6.739200 7.053251 6.809202 6.455854 7.218885 8.865578 8.580098 4.944273 5.423106 5.356365 9.459792 2.475632 3.121683 0.000000 2.059814 3.856044 6.447864 11.779298 12.342956 5.801001 6.822909 6.868064 6.351114 4.419993 8.229029 7.727282 5.669247 4.352899 8.608419 9.357364 3.343638 6.114648 10.011476 4.070921 5.452575 10.650564 10.940312 1.100980 4.755261 6.580995 6.794872 7.723966 7.265430 6.620512 5.776957 3.763206 4.446510 8.322229 7.700758 9.357744 7.199085 10.461323 12.585144 12.620958 0.000000 2.136510 2.246570 4.960624 11.738618 12.619190 6.163468 6.926491 6.573051 7.064651 4.792535 8.413977 8.367718 5.160914 4.122630 9.020336 9.378066 2.784137 5.186709 10.433487 2.855305 4.216637 10.732267 11.206207 1.101852 3.302232 4.925731 6.923717 7.300865 6.956680 7.418648 6.694501 4.401877 4.989116 9.135398 8.278531 9.206933 6.207233 11.014303 12.606783 13.002511 1.815588 0.000000 2.132111 3.456124 5.568097 11.093740 11.643357 5.180565 6.209665 5.985850 5.953861 3.987422 7.577329 7.132422 4.790295 3.660412 7.959512 8.695990 2.764783 5.148272 9.344565 3.382746 4.561221 9.967939 10.252289 1.107291 4.767697 5.515228 6.447595 6.899833 6.159003 6.499386 5.436910 3.294452 4.461732 7.865572 6.892566 8.717957 6.172072 9.808304 11.887437 11.924436 1.807737 1.808787 0.000000 3.523756 2.133394 3.842260 10.972525 12.488453 6.780516 6.852117 6.356284 7.873102 5.495143 8.345939 9.205373 4.960615 4.454749 9.365103 8.881951 3.347260 4.570394 10.709213 2.714111 3.527733 10.278472 11.117420 4.038522 1.105792 4.550473 6.411140 6.598835 7.127054 7.889218 7.947790 5.799810 5.287781 10.044134 9.430925 8.351762 5.366548 11.528941 11.935893 13.083615 4.580043 3.482365 4.909305 0.000000 4.573533 2.134943 2.496639 10.963408 12.680183 7.340647 7.224871 6.357717 8.625347 6.241697 8.657097 9.790451 4.959306 4.899711 9.784471 9.026141 3.913227 4.081283 11.073881 2.700308 2.853904 10.399441 11.348360 4.957410 1.104796 3.129470 6.932952 6.442252 6.998287 8.786891 8.800211 6.623549 6.288922 10.739838 9.901889 8.381957 4.613498 11.958123 11.943544 13.337733 5.746721 4.254067 5.561989 1.813316 0.000000 4.430772 2.072167 3.934163 12.371300 13.882201 8.035368 8.214546 7.528290 9.184811 6.739691 9.720211 10.475137 6.040422 5.588527 10.706840 10.280887 4.300539 5.395725 12.066891 3.325935 4.073402 11.678937 12.505614 4.362071 1.101121 4.060602 7.930599 7.806764 8.132227 9.343206 9.152320 6.862675 6.720131 11.351760 10.550910 9.751040 6.107884 12.863707 13.336593 14.465237 4.946943 3.431443 5.100939 1.809145 1.812384 0.000000 5.718044 3.749441 2.131320 10.453761 11.892040 7.122936 7.099351 5.752099 8.545971 6.530173 8.266007 9.240432 4.635556 5.104714 9.214486 8.650417 4.623828 3.489065 10.366714 3.503682 2.745173 9.859445 10.653511 5.748613 4.538157 1.106899 7.438299 5.968931 5.707766 9.177129 8.699028 6.734545 7.231264 10.313260 8.918256 8.184628 3.569057 11.163458 11.330790 12.470895 6.838146 5.289148 5.528470 5.420782 4.146384 5.021638 0.000000 4.949275 2.403287 2.140015 11.376529 12.820510 7.416592 7.543037 6.404463 8.777962 6.492506 8.896897 9.724725 5.019790 5.077727 9.851501 9.399654 4.142433 3.994490 11.120031 2.839196 2.726916 10.711079 11.504816 4.789522 3.081081 1.104712 7.685850 6.701334 6.598887 9.285724 8.813915 6.603287 6.997766 10.743936 9.508232 8.918393 4.425515 11.908477 12.296356 13.390744 5.804076 4.065311 4.828447 4.099737 2.898674 3.337433 1.811462 0.000000 6.444918 3.884610 2.066738 11.332603 13.040019 8.328521 8.159853 6.828325 9.770664 7.597954 9.381845 10.580509 5.639496 6.096413 10.465781 9.630154 5.424463 4.329900 11.626437 4.058924 3.333160 10.870802 11.807048 6.500841 4.087768 1.100918 8.288547 6.853949 6.993471 10.258667 9.972217 7.896437 8.104010 11.649685 10.383757 9.005351 4.320518 12.495525 12.255938 13.695352 7.529377 5.814163 6.544548 5.067576 3.412691 4.388820 1.806912 1.812927 0.000000 C20H23NO5 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 0 334.21769999999975 AuxInfo=1/0/N:26,24,25,12,9,8,19,18,16,10,15,13,11,14,7,23,22,21,17,20,6,5,4,3,1,2/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3/rA:49OOOOONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s6;s7;s9;s8;s10s13;s11s12;s11;s1s14;s13;s15;s2s17;s3s18s20;s4s16;s5s19s22;s1;s2;s3;s7;s8;s8;s9;s9;s10;s10;s12;s12;s16;s18;s19;s4;s5;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4482002 0.0895767 0.0777839 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= 16582 LenP2D= 51196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.21D-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= 289 291 291 291 291 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1204.85606406382 -1204.93832104242 -0.082256978593 -1205.14044584532 -0.202124802905 -1205.17768968164 -0.037243836319 -1205.20252944192 -0.024839760277 -1205.20481716915 -0.002287727236 -1205.20490271323 -0.000085544078 -1205.20492186436 -0.000019151134 -1205.20495259669 -0.000030732324 -1205.20495187215 0.000000724542 -1205.20495314567 -0.000001273518 -1205.20495322765 -0.000000081988 -1205.20495325920 -0.000000031544 -1205.20495326000 -0.000000000803 -1205.20495326014 -0.000000000140 -1205.20495326006 0.000000000080 -1205.20495326012 -0.000000000056 -1205.20495326 17 1.199446948781e+03 -7.444928109640e+03 2.725158093055e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1117932322. IVT= 304348 IEndB= 304348 NGot= 2818572288 MDV= 1715107035 LenX= 1715107035 LenY= 1715012958 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 2818571488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1117642476. 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 5.22D+02 9.73D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 1.54D+02 2.08D+00. 147 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 5.57D-01 5.67D-02. 147 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 3.75D-04 1.14D-03. 99 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 4.21D-08 1.13D-05. 8 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 3.29D-12 2.47D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 2.16D-15 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 698 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.837 -4.637 251.243 -9.446 -5.953 144.978 530.813 -21.420 495.149 -21.906 -23.106 255.460 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4967.200S 2017-07-10T09:44:33.000+02:00 -18.80532 -18.78148 -18.78008 -18.77692 -18.77457 -13.98470 -9.96620 -9.95973 -9.95563 -9.95285 -9.95218 -9.93784 -9.93471 -9.93305 -9.92913 -9.91659 -9.91650 -9.90871 -9.90844 -9.90749 -9.90728 -9.90510 -9.89737 -9.89590 -9.89318 -9.89229 -0.98415 -0.96303 -0.95485 -0.94744 -0.93545 -0.84876 -0.77891 -0.77114 -0.71875 -0.70758 -0.68914 -0.68296 -0.66076 -0.64748 -0.63475 -0.62038 -0.60786 -0.58452 -0.57720 -0.56305 -0.54751 -0.52990 -0.51595 -0.49649 -0.49171 -0.46769 -0.46379 -0.45523 -0.43950 -0.43663 -0.42662 -0.41412 -0.41145 -0.40629 -0.39708 -0.39631 -0.39398 -0.38882 -0.38427 -0.37997 -0.37867 -0.37659 -0.37276 -0.36999 -0.35635 -0.35295 -0.34426 -0.34334 -0.33231 -0.32917 -0.32261 -0.31523 -0.30980 -0.30717 -0.29960 -0.29771 -0.29222 -0.28042 -0.27663 -0.26874 -0.26358 -0.24653 -0.23130 -0.21439 -0.20881 -0.19111 -0.18710 -0.17869 -0.15981 -0.03307 -0.02816 -0.02469 -0.01535 0.01222 0.02581 0.05592 0.06260 0.06974 0.08360 0.08905 0.09470 0.09993 0.10355 0.10897 0.11297 0.11662 0.12286 0.12530 0.13178 0.13407 0.13979 0.14701 0.15123 0.15766 0.16154 0.16424 0.16794 0.17140 0.17491 0.17725 0.17960 0.18027 0.18346 0.18563 0.18777 0.18996 0.19382 0.20026 0.20596 0.20904 0.21554 0.22369 0.22568 0.23330 0.23554 0.23873 0.24121 0.24926 0.25638 0.26797 0.27168 0.27522 0.27950 0.28882 0.29137 0.29581 0.30350 0.30765 0.31228 0.31633 0.31888 0.32097 0.32370 0.33318 0.33376 0.33911 0.34432 0.34688 0.35550 0.35936 0.36500 0.37693 0.37862 0.38219 0.38863 0.39380 0.40036 0.40183 0.40979 0.41878 0.42032 0.42673 0.43411 0.43651 0.44607 0.44822 0.45334 0.45867 0.46732 0.47187 0.48514 0.49078 0.49783 0.50096 0.50798 0.51732 0.52859 0.53977 0.54907 0.55155 0.56765 0.58512 0.59038 0.59775 0.60449 0.60967 0.62362 0.62784 0.63922 0.65419 0.66462 0.67674 0.70861 0.71005 0.71788 0.73060 0.73353 0.74527 0.76173 0.76864 0.78430 0.80349 0.81313 0.81957 0.83145 0.84512 0.86077 0.86424 0.86976 0.88241 0.88399 0.89300 0.90167 0.90913 0.91184 0.92937 0.94546 0.95004 0.96111 0.97055 0.97406 0.98669 0.99153 0.99882 1.01491 1.03835 1.04946 1.06153 1.06752 1.07485 1.08410 1.09474 1.10567 1.10899 1.11420 1.11846 1.12217 1.13004 1.13781 1.14708 1.15067 1.15888 1.17769 1.19713 1.19990 1.20824 1.21359 1.22702 1.23426 1.26497 1.27613 1.32054 1.35131 1.39001 1.40817 1.44243 1.49717 1.51157 1.65461 1.71476 1.71964 1.75782 1.76443 1.78315 22.29393 22.38095 22.52268 22.53048 22.53382 22.53970 22.57782 22.58299 22.59824 22.61267 22.64477 22.65829 22.69072 22.70284 22.71666 22.72770 22.73400 22.74648 22.81121 22.83328 31.57790 41.50482 41.53554 41.54682 41.56678 41.58126 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 O O O N 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 -0.292947 -0.313387 -0.302975 -0.435689 -0.487699 -0.124730 -0.158454 -0.590034 -0.383858 -0.482705 0.339788 -0.560705 0.441309 0.117762 0.315765 -0.509435 0.061136 -0.632955 -0.552857 0.019363 0.261677 0.111729 0.149925 -0.522665 -0.525485 -0.527241 0.207343 0.216713 0.249960 0.195007 0.215341 0.247762 0.207493 0.205022 0.233066 0.254817 0.259845 0.228827 0.382364 0.371062 0.225324 0.265525 0.212889 0.229750 0.255044 0.223954 0.220131 0.251502 0.226624 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 O O O N C C C C C C C C C C C C C C C C C C C C -0.292947 -0.313387 -0.302975 -0.053324 -0.116637 -0.124730 0.048889 -0.123361 0.026490 -0.027449 0.339788 -0.122617 0.441309 0.117762 0.315765 -0.254618 0.061136 -0.373110 -0.324030 0.019363 0.261677 0.111729 0.149925 0.181072 0.183263 0.171016 0.00000 9.91830443e-02 1.12542127e+00 -6.13499694e-01 3.45836583e+02 -4.63713694e+00 2.51243337e+02 -9.44597238e+00 -5.95307213e+00 1.44978382e+02 -8.8754 -4.7755 -2.5340 -0.0007 -0.0005 0.0004 26.3320 32.9665 56.1181 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 26.1810 32.9067 56.0837 60.1320 73.9131 80.5841 89.6623 102.1862 116.9335 132.6573 146.9659 158.9868 168.6256 169.9228 178.3374 193.4332 217.6181 243.4791 249.3750 257.9069 258.9452 269.0693 277.9471 282.2553 297.6229 328.5822 356.8146 375.8099 382.4193 402.2285 416.8062 429.3127 440.9382 473.6053 486.1361 497.4612 507.3700 512.9887 545.4992 562.6121 601.3003 617.9728 649.7629 657.2712 669.8477 706.4920 717.0427 727.2455 744.9297 770.2986 778.2771 818.2944 831.8745 857.6619 871.8758 877.4570 885.5567 903.1507 922.8091 963.8696 973.7678 979.8477 1006.9396 1030.2025 1050.2884 1066.1262 1071.7057 1087.1004 1110.0391 1110.8482 1113.5723 1117.5326 1145.6592 1150.5195 1153.2140 1154.6118 1156.9521 1169.0421 1185.0220 1189.1202 1193.1245 1199.1641 1208.4584 1223.6034 1237.1104 1255.7661 1272.3721 1276.1560 1302.3846 1308.2809 1318.8359 1332.4565 1342.1043 1353.6919 1365.5851 1386.2446 1401.6802 1409.6893 1417.5351 1431.7228 1438.4815 1440.6894 1442.8532 1450.9764 1452.2056 1454.8055 1457.3203 1458.6794 1469.0559 1476.8801 1479.6665 1484.3612 1487.8118 1515.5802 1576.3733 1605.9113 1612.3400 1634.6772 2798.8972 2823.1805 2850.9503 2969.1344 2973.6540 2975.1354 2976.1116 2986.1144 3021.4951 3027.6425 3031.7793 3044.7938 3066.9058 3075.2215 3081.2816 3104.8720 3117.5535 3117.9227 3124.6101 3146.8547 3154.4823 3531.6126 3623.0579 4.6391 4.4001 3.4008 3.7824 2.7276 2.9209 3.0746 3.1450 3.6370 1.7536 2.1404 1.2069 2.0308 1.6015 3.6974 2.8937 3.4055 3.7907 4.5684 2.4777 1.5765 2.5416 4.3515 3.1272 6.2912 4.1596 4.3219 4.7385 4.1405 5.5978 5.7176 3.4568 3.9576 1.1188 3.9057 3.3758 4.5331 4.8971 4.7107 4.2706 4.8757 4.6201 5.7613 5.8897 4.6112 4.4495 3.7808 3.9135 3.1740 4.9033 5.1310 4.8940 1.4890 2.1050 4.3638 1.5650 2.1173 2.3819 6.1012 3.0370 3.2973 2.4141 2.3508 3.2227 4.8463 2.7491 2.8384 3.6897 1.2499 1.2482 1.2406 2.3389 1.6657 1.3595 1.6064 1.9579 1.4416 1.4063 1.4421 1.6045 1.5801 1.5783 2.1222 1.2782 1.7642 1.7345 1.7437 1.6954 1.8973 2.1520 1.4902 1.9203 1.9040 2.4317 3.5948 1.8137 1.9001 4.8856 1.2607 1.2877 1.3180 1.5371 1.4500 1.5525 1.2777 1.1187 1.0679 1.0692 2.0108 1.0552 1.1485 1.0539 1.0587 3.6195 7.8643 8.0007 7.3938 7.1098 1.0795 1.0715 1.0708 1.0311 1.0332 1.0304 1.0597 1.0602 1.0853 1.0884 1.1004 1.1000 1.1033 1.1051 1.0983 1.0910 1.1033 1.1027 1.1048 1.0918 1.0909 1.0649 1.0665 0.0019 0.0028 0.0063 0.0081 0.0088 0.0112 0.0146 0.0193 0.0293 0.0182 0.0272 0.0180 0.0340 0.0272 0.0693 0.0638 0.0950 0.1324 0.1674 0.0971 0.0623 0.1084 0.1981 0.1468 0.3283 0.2646 0.3242 0.3943 0.3568 0.5336 0.5852 0.3754 0.4534 0.1479 0.5438 0.4922 0.6875 0.7593 0.8259 0.7964 1.0387 1.0395 1.4331 1.4991 1.2190 1.3085 1.1453 1.2195 1.0377 1.7142 1.8311 1.9308 0.6071 0.9123 1.9544 0.7099 0.9783 1.1447 3.0612 1.6624 1.8421 1.3656 1.4043 2.0152 3.1498 1.8410 1.9208 2.5691 0.9074 0.9075 0.9064 1.7210 1.2881 1.0603 1.2587 1.5379 1.1369 1.1324 1.1932 1.3367 1.3253 1.3372 1.8260 1.1276 1.5908 1.6115 1.6632 1.6268 1.8961 2.1702 1.5271 2.0087 2.0206 2.6254 3.9497 2.0535 2.1995 5.7203 1.4926 1.5552 1.6068 1.8797 1.7785 1.9258 1.5876 1.3950 1.3363 1.3404 2.5568 1.3560 1.4816 1.3682 1.3807 4.8984 11.5140 12.1569 11.3248 11.1937 4.9823 5.0318 5.1280 5.3558 5.3827 5.3736 5.5299 5.5700 5.8377 5.8784 5.9594 6.0084 6.1141 6.1575 6.1439 6.1970 6.3177 6.3160 6.3552 6.3701 6.3959 7.8254 8.2486 0.9472 1.4594 1.4633 0.3158 4.6558 3.7346 6.7209 1.6066 0.6467 0.9061 2.3897 0.1118 4.1179 2.0521 3.2639 1.5563 6.3934 19.7633 13.9120 56.9589 65.5847 19.8468 8.6186 20.5501 6.6328 2.3436 8.4349 1.7329 2.6230 5.2308 1.8378 8.5822 10.7858 119.1554 6.1357 4.1349 1.6088 11.6633 3.7258 4.5446 2.8218 30.0729 5.5677 1.4607 9.8778 4.0915 1.5988 2.2826 6.6271 18.1196 22.6512 13.1759 18.2720 10.9626 11.6388 21.3987 13.8693 13.1706 54.4351 87.2955 58.1186 14.0942 21.3391 46.4197 107.1292 45.9029 75.0626 22.5866 3.1814 8.1590 6.8533 151.5647 16.1287 2.1382 2.8946 26.4060 10.8628 72.0121 14.3644 1.3078 46.3072 16.1604 26.4863 7.9680 41.0406 41.8677 64.0640 107.1520 49.6751 75.9710 42.6593 73.1676 1.8541 12.1699 6.9785 66.7628 9.7187 9.6730 3.2594 31.6729 3.2184 20.1284 33.3944 22.5641 46.6965 8.4039 8.7218 3.2063 42.8539 2.6049 3.4084 22.9466 22.3277 151.7553 40.1129 40.0089 19.4830 4.4170 46.3083 53.3115 139.4130 79.4660 93.2601 61.2480 34.4625 19.3173 8.7482 60.1498 37.8139 18.0325 27.6087 21.9139 36.1966 21.1000 24.4539 30.4596 13.5770 3.6022 4.3485 91.2555 59.5328 8 8 8 8 8 7 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 0.02 -0.01 0.04 0.02 -0.03 0.12 0.00 0.00 -0.04 -0.04 0.01 0.09 0.02 0.01 0.19 0.00 0.01 -0.10 -0.02 -0.01 -0.12 0.00 0.02 -0.18 0.01 0.00 -0.08 0.00 0.01 -0.11 -0.01 -0.01 -0.06 0.03 -0.01 -0.04 0.00 0.01 -0.14 0.00 0.01 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