Gaussian 09 GINC-KIMIK2026 CBGUSER 000180749 EM64L-G09RevD.01 20-Sep-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:15,26,25,24,11,9,10,20,17,21,12,14,16,7,22,23,19,8,13,18,6,5,1,4,3,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.4,23.1/rA:49O1OOOON4CC3CCCC3C3C3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s6;s7;s9;s8s11;s8;s10;s6;s13s14;s12;s2s13;s3s17s18;s14;s16;s5s20;s4s21s22;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s15;s15;s15;s17;s20;s21;s24;s24;s24;s5;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23860.inp" -scrdir="/scratch/" chk=000180749.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 000180749 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 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 15 16 17 17 18 20 20 21 21 22 24 24 24 25 25 25 26 26 26 6 18 24 19 25 23 26 22 43 7 9 15 8 10 27 12 13 11 28 29 14 30 31 12 32 33 17 16 18 16 20 34 35 36 21 19 37 19 22 38 23 39 23 40 41 42 44 45 46 47 48 49 1.295 1.3946 1.4573 1.3702 1.4514 1.377 1.4501 1.3812 0.99 1.5561 1.5423 1.5338 1.5132 1.5403 1.1225 1.4047 1.4154 1.5261 1.1063 1.1108 1.4985 1.1199 1.1064 1.5005 1.1068 1.1232 1.3968 1.4778 1.4084 1.416 1.3976 1.0934 1.1023 1.1017 1.3997 1.4038 1.0888 1.4152 1.3997 1.0869 1.4031 1.0979 1.4136 1.0945 1.095 1.0926 1.0956 1.096 1.093 1.095 1.0945 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 18 19 23 22 1 1 1 7 7 9 6 6 6 8 8 10 7 7 12 6 6 6 11 11 28 7 7 7 14 14 30 9 9 9 12 12 32 8 8 11 8 8 16 10 10 16 6 6 6 34 34 35 13 13 14 12 12 19 2 2 13 3 3 17 14 14 22 16 16 23 5 5 20 4 4 21 2 2 2 40 40 41 3 3 3 44 44 45 4 4 4 47 47 48 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 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 14 14 14 15 15 15 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 43 7 9 15 9 15 15 8 10 27 10 27 27 12 13 13 11 28 29 28 29 29 14 30 31 30 31 31 12 32 33 32 33 33 11 17 17 16 18 18 16 20 20 34 35 36 35 36 36 14 21 21 19 37 37 13 19 19 17 18 18 22 38 38 23 39 39 20 23 23 21 22 22 40 41 42 41 42 42 44 45 46 45 46 46 47 48 49 48 49 49 113.0376 118.9474 117.5697 111.0078 112.1389 111.1789 109.8211 108.4648 107.8901 107.166 113.5828 108.7476 107.643 109.2179 107.6425 109.9647 122.2203 117.3074 120.4722 108.6484 110.2973 108.2582 111.519 109.8588 108.2044 109.0222 108.7618 111.0752 111.2193 112.1921 104.4744 112.1662 110.1342 108.4741 111.9348 107.5015 106.3664 120.4586 120.4034 119.0955 118.7365 118.8026 122.435 119.0509 120.6578 120.272 112.9513 109.0642 109.5678 109.6958 109.5579 105.7495 118.6559 121.9467 119.3945 119.7538 121.4695 118.7699 121.3222 118.338 120.2851 112.1779 127.7436 120.0776 119.8404 120.2175 119.9419 120.6719 120.5977 118.7288 121.6166 117.9373 120.4424 112.9829 127.7579 119.2575 110.3167 102.102 109.8927 111.0943 111.1339 111.9586 111.0191 101.6881 109.2405 111.882 110.8305 111.8317 110.0316 110.2087 101.7797 110.913 111.7983 111.763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 18 18 18 25 25 19 19 19 26 26 23 23 23 43 43 1 1 1 9 9 9 15 15 15 1 1 1 7 7 7 15 15 15 1 1 1 7 7 7 9 9 9 6 6 10 10 27 27 6 6 6 8 8 8 27 27 27 7 7 13 13 7 7 12 12 6 6 6 28 28 28 29 29 29 7 7 30 30 31 31 9 9 32 32 33 33 8 8 11 11 8 8 18 18 8 8 16 16 10 10 20 20 10 10 16 16 13 13 14 14 12 12 37 37 2 2 13 13 14 14 38 38 16 16 39 39 5 5 20 20 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 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 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 18 18 24 24 24 19 19 25 25 25 23 23 26 26 26 22 22 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 13 19 40 41 42 17 18 44 45 46 21 22 47 48 49 20 23 8 10 27 8 10 27 8 10 27 11 28 29 11 28 29 11 28 29 34 35 36 34 35 36 34 35 36 12 13 12 13 12 13 14 30 31 14 30 31 14 30 31 11 17 11 17 16 18 16 18 12 32 33 12 32 33 12 32 33 16 20 16 20 16 20 8 17 8 17 8 17 19 37 19 37 14 21 14 21 2 19 2 19 13 21 13 21 22 38 22 38 23 39 23 39 3 18 3 18 3 17 3 17 5 23 5 23 4 22 4 22 4 21 4 21 80.3542 -102.3273 -60.1724 -178.3294 62.7045 170.8583 -9.4913 -45.3312 -164.4884 77.1895 177.7124 -2.7831 62.7785 -59.8415 -178.55 1.624 -179.0688 78.9144 -42.9184 -162.0171 -44.2511 -166.0839 74.8174 -160.0209 78.1462 -40.9525 -58.4432 179.0373 60.8232 65.2993 -57.2201 -175.4343 -178.4621 59.0185 -59.1957 -176.2615 -54.0136 61.3032 61.2392 -176.5129 -61.196 -55.3791 66.8688 -177.8143 15.338 -164.5807 136.9089 -43.0097 -103.7307 76.3506 -177.1307 61.4404 -53.0035 58.4158 -63.0131 -177.457 -59.4963 179.0748 64.6309 -5.9637 176.4261 173.9524 -3.6578 2.0986 -179.7051 -177.8215 0.3747 -56.3301 178.291 62.2565 65.4466 -59.9323 -175.9668 -174.5891 60.032 -56.0026 -35.8817 142.5231 84.0399 -97.5552 -159.3471 19.0577 26.6461 -155.7127 151.0317 -31.3271 -92.5131 85.1281 2.9271 -178.0318 -174.7155 4.3257 23.8253 -155.5531 -154.302 26.3196 -179.15 3.5832 -1.024 -178.2908 -5.016 174.3787 176.5729 -4.0325 -176.4396 3.3905 1.9457 -178.2241 -177.3973 2.138 3.2288 -177.236 -179.275 1.0445 1.658 -178.0225 -1.3041 178.3217 176.0432 -4.331 -179.7459 0.9641 0.4235 -178.8666 179.1879 -0.363 -0.3559 -179.9068 -0.556 178.9211 178.7597 -1.7633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 288 294 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= 17665 LenP2D= 54974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.09D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00329 0.00441 0.00544 0.00643 0.00742 0.00895 0.00966 0.01013 0.01194 0.01384 0.01491 0.01555 0.01728 0.01762 0.01901 0.01929 0.01997 0.02007 0.02015 0.02027 0.02086 0.02093 0.02107 0.02211 0.02310 0.02739 0.02904 0.03017 0.03522 0.03948 0.04302 0.04634 0.04924 0.05076 0.05457 0.05551 0.06002 0.06148 0.06234 0.06448 0.07486 0.07778 0.08024 0.08697 0.09117 0.09285 0.10034 0.10112 0.10186 0.10624 0.10702 0.10756 0.10921 0.13346 0.15271 0.15557 0.15832 0.15884 0.15979 0.15997 0.16000 0.16010 0.16018 0.16025 0.16068 0.16077 0.16118 0.16163 0.16207 0.16440 0.16888 0.17975 0.18855 0.20539 0.21991 0.22972 0.23309 0.23366 0.23912 0.24095 0.24696 0.24816 0.24966 0.25019 0.25268 0.25775 0.26555 0.26962 0.27582 0.28020 0.29220 0.29899 0.31141 0.31297 0.31376 0.31556 0.32116 0.32517 0.32907 0.32984 0.33001 0.33326 0.33426 0.33483 0.33895 0.33955 0.34121 0.34158 0.34216 0.34254 0.34315 0.34401 0.34454 0.34519 0.34716 0.34978 0.35155 0.35861 0.36333 0.37755 0.38071 0.39085 0.40156 0.40401 0.41567 0.41803 0.42437 0.44038 0.44777 0.45490 0.45680 0.46252 0.46577 0.47743 0.48023 0.48889 0.49495 0.51468 0.57580 0.65727 RFO step: Lambda=-1.91335430D-08. 1 2 0.00039404 0.00000017 0.00000013 0.00000004 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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2.10881 2.08889 1.94888 1.85421 1.88616 1.93765 1.93615 1.89786 2.06289 2.15700 2.06327 2.10252 2.11151 2.06914 2.10973 2.06755 2.10590 2.06085 2.12358 2.09660 2.12082 2.07920 2.08310 2.13216 2.10073 2.05012 2.13160 2.06874 2.08284 2.03642 2.16702 2.07696 1.91992 1.84248 1.92462 1.91875 1.92655 1.92993 1.91998 1.83771 1.93481 1.91676 1.92127 1.93180 1.94089 1.92712 1.82943 1.91906 1.93032 1.91536 1.85003 -1.29296 -1.08794 3.12598 1.04099 2.09936 -1.11273 -1.11026 3.10866 1.01883 2.31417 -0.90869 1.10242 -1.03287 -3.09443 0.07707 -3.06085 1.33649 -0.79084 -2.85604 -0.78056 -2.90789 1.31009 -2.83145 1.32441 -0.74079 -0.93806 -3.07126 1.14661 1.19272 -0.94048 -3.00581 -3.01911 1.13088 -0.93444 -3.08876 -0.97384 1.06036 1.05731 -3.11096 -1.07677 -0.99869 1.11623 -3.13276 0.23464 -2.90192 2.36495 -0.77160 -1.81849 1.32814 -3.07681 1.07091 -0.96250 1.04416 -1.09131 -3.12471 -1.05378 3.09393 1.06052 -0.06559 3.10682 3.07076 -0.04001 0.05589 -3.13027 -3.08074 0.01629 -1.01934 3.10789 1.05983 1.07305 -1.08291 -3.13096 -3.03912 1.08811 -0.95995 -0.66700 2.46683 1.40026 -1.74910 -2.79630 0.33753 0.46113 -2.71135 2.60528 -0.56720 -1.58721 1.52349 0.01890 -3.12690 -3.09199 0.04540 0.37573 -2.75865 -2.71897 0.42984 -3.11471 0.02831 -0.01959 3.12343 -0.04112 3.09365 3.10814 -0.04027 -3.13186 0.02260 0.00195 -3.12677 -3.11135 0.00986 0.03746 -3.12451 3.09772 0.02549 -0.03977 -3.11199 0.02380 3.09347 -3.11919 -0.04951 -3.09736 0.04053 0.03134 -3.11395 3.06907 0.00436 -0.05270 -3.11742 0.03621 3.09478 -3.10181 -0.04325 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000005 0.002014 0.000394 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.731287e-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 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 15 16 17 17 18 20 20 21 21 22 24 24 24 25 25 25 26 26 26 6 18 24 19 25 23 26 22 43 7 9 15 8 10 27 12 13 11 28 29 14 30 31 12 32 33 17 16 18 16 20 34 35 36 21 19 37 19 22 38 23 39 23 40 41 42 44 45 46 47 48 49 1.4232 1.418 1.483 1.4138 1.4813 1.4075 1.4772 1.41 0.9894 1.5616 1.545 1.5241 1.5306 1.5364 1.1116 1.4159 1.4368 1.5239 1.1075 1.102 1.5166 1.1072 1.1035 1.5164 1.1049 1.1079 1.4126 1.4905 1.4258 1.4291 1.4091 1.1057 1.0993 1.098 1.4204 1.4043 1.0949 1.4228 1.4129 1.0992 1.4092 1.0906 1.4231 1.1057 1.1007 1.1051 1.107 1.1008 1.1039 1.1023 1.1077 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 18 19 23 22 1 1 1 7 7 9 6 6 6 8 8 10 7 7 12 6 6 6 11 11 28 7 7 7 14 14 30 9 9 9 12 12 32 8 8 11 8 8 16 10 10 16 6 6 6 34 34 35 13 13 14 12 12 19 2 2 13 3 3 17 14 14 22 16 16 23 5 5 20 4 4 21 2 2 2 40 40 41 3 3 3 44 44 45 4 4 4 47 47 48 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 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 14 14 14 15 15 15 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 43 7 9 15 9 15 15 8 10 27 10 27 27 12 13 13 11 28 29 28 29 29 14 30 31 30 31 31 12 32 33 32 33 33 11 17 17 16 18 18 16 20 20 34 35 36 35 36 36 14 21 21 19 37 37 13 19 19 17 18 18 22 38 38 23 39 39 20 23 23 21 22 22 40 41 42 41 42 42 44 45 46 45 46 46 47 48 49 48 49 49 113.6413 115.3727 117.5582 110.2618 111.4149 110.1304 109.3192 108.3383 109.7048 107.8602 112.6543 109.589 105.9137 109.2792 109.5877 109.752 122.2474 116.8128 120.9391 107.9801 108.6818 105.7269 112.4287 111.4923 110.2428 108.2967 106.9669 111.4183 113.2284 110.0242 106.9064 111.3088 109.913 106.4594 111.0966 109.3927 108.5226 120.3098 119.7199 119.947 118.9671 118.0157 122.9647 119.4872 120.8293 119.682 111.6598 106.2326 108.0681 111.0241 110.9339 108.7435 118.1955 123.5849 118.2184 120.4658 120.9797 118.5541 120.8796 118.4634 120.6569 118.0798 121.6687 120.1273 121.5157 119.129 119.3514 122.1645 120.3625 117.4632 122.1291 118.5325 119.3381 116.6744 124.1671 118.9988 110.0027 105.5638 110.2724 109.9361 110.3854 110.5778 110.0036 105.2915 110.8542 109.8253 110.0838 110.6848 111.2054 110.4139 104.8174 109.9579 110.5964 109.7432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 18 18 18 25 25 19 19 19 26 26 23 23 23 43 43 1 1 1 9 9 9 15 15 15 1 1 1 7 7 7 15 15 15 1 1 1 7 7 7 9 9 9 6 6 10 10 27 27 6 6 6 8 8 8 27 27 27 7 7 13 13 7 7 12 12 6 6 6 28 28 28 29 29 29 7 7 30 30 31 31 9 9 32 32 33 33 8 8 11 11 8 8 18 18 8 8 16 16 10 10 20 20 10 10 16 16 13 13 14 14 12 12 37 37 2 2 13 13 14 14 38 38 16 16 39 39 5 5 20 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 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 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 18 18 24 24 24 19 19 25 25 25 23 23 26 26 26 22 22 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 13 19 40 41 42 17 18 44 45 46 21 22 47 48 49 20 23 8 10 27 8 10 27 8 10 27 11 28 29 11 28 29 11 28 29 34 35 36 34 35 36 34 35 36 12 13 12 13 12 13 14 30 31 14 30 31 14 30 31 11 17 11 17 16 18 16 18 12 32 33 12 32 33 12 32 33 16 20 16 20 16 20 8 17 8 17 8 17 19 37 19 37 14 21 14 21 2 19 2 19 13 21 13 21 22 38 22 38 23 39 23 39 3 18 3 18 3 17 3 17 5 23 5 23 4 22 4 22 4 21 4 106.0191 -74.0639 -62.3427 179.0984 59.6377 120.274 -63.7733 -63.5907 178.1341 58.3973 132.6228 -52.0299 63.0803 -59.267 -177.3852 4.4225 -175.3668 76.5933 -45.2963 -163.6211 -44.7024 -166.592 75.0831 -162.213 75.8974 -42.4275 -53.7539 -175.9736 65.6889 68.331 -53.8887 -172.2261 -172.9833 64.797 -53.5404 -176.957 -55.7811 60.7713 60.5954 -178.2286 -61.6763 -57.2133 63.9626 -179.485 13.419 -166.2841 135.4837 -44.2195 -104.2189 76.078 -176.2749 61.3687 -55.1364 59.8352 -62.5212 -179.0263 -60.3615 177.2821 60.777 -3.745 178.0115 175.9461 -2.2974 3.2035 -179.3531 -176.5037 0.9396 -58.4057 178.0746 60.7298 61.48 -62.0398 -179.3845 -174.1308 62.3495 -54.9952 -38.2152 141.3395 80.2342 -100.2111 -160.2121 19.3425 26.4206 -155.34 149.2634 -32.4971 -90.9489 87.2906 1.0812 -179.1561 -177.1687 2.594 21.536 -158.0551 -155.7737 24.6351 -178.4636 1.6213 -1.1296 178.9552 -2.3644 177.2491 178.0758 -2.3108 -179.4392 1.2932 0.1146 -179.153 -178.2616 0.5726 2.1474 -179.0184 177.4851 1.4677 -2.2833 -178.3007 1.3688 177.24 -178.714 -2.8428 -177.4647 2.3231 1.8013 -178.4109 175.8506 0.2516 -3.0157 -178.6147 2.0682 177.3145 -177.7272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:15,26,25,24,11,9,10,20,17,21,12,14,16,7,22,23,19,8,13,18,6,5,1,4,3,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.4,23.1/rA:49O1OOOON4CC3CCCC3C3C3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s6;s7;s9;s8s11;s8;s10;s6;s13s14;s12;s2s13;s3s17s18;s14;s16;s5s20;s4s21s22;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s15;s15;s15;s17;s20;s21;s24;s24;s24;s5;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.567265 0.000000 6.723574 2.919651 0.000000 8.281056 4.443160 7.286468 0.000000 7.644460 6.296549 8.983349 2.906923 0.000000 1.294999 6.249915 6.461313 7.797135 7.329507 0.000000 2.370053 4.945099 5.678537 6.263660 6.040099 1.556063 0.000000 3.121269 3.720006 4.166416 6.046518 6.464259 2.568135 1.513236 0.000000 2.344972 6.480598 6.049215 8.612074 8.537154 1.542306 2.514013 2.859936 0.000000 2.729657 5.079580 6.389677 5.675446 4.943945 2.516857 1.540311 2.489357 3.854795 0.000000 2.821730 5.695709 4.795314 8.560263 8.849301 2.492576 2.975200 2.522205 1.526100 4.231717 0.000000 3.335445 4.200326 3.604478 7.250821 7.851611 2.915303 2.555365 1.404732 2.511618 3.704178 1.500452 0.000000 4.298537 2.443473 3.750874 4.831421 5.665186 3.851018 2.501685 1.415398 4.266808 2.854587 3.822479 2.448099 0.000000 4.174024 4.272088 6.198699 4.181150 3.694910 3.839642 2.474397 2.883245 4.980156 1.498490 5.177355 4.267602 2.489111 0.000000 2.318750 7.437779 7.860689 8.290287 7.435526 1.533802 2.498045 3.845734 2.475404 3.121749 3.826256 4.337464 4.995203 4.399640 0.000000 4.784990 2.926571 5.025464 3.627198 4.188649 4.340058 2.820944 2.489665 5.124235 2.512185 5.007238 3.786273 1.477778 1.415965 5.164351 0.000000 4.621423 3.700825 2.302281 7.451021 8.492818 4.308874 3.832288 2.431144 3.771551 4.832079 2.498162 1.396831 2.830522 5.114674 5.730347 4.307646 0.000000 5.337366 1.394613 2.500909 5.141955 6.529278 4.985414 3.797847 2.430570 5.113477 4.204274 4.303025 2.806417 1.408370 3.754901 6.248347 2.529797 2.442328 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AuxInfo=1/0/N:15,26,25,24,11,9,10,20,17,21,12,14,16,7,22,23,19,8,13,18,6,5,1,4,3,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.4,23.1/rA:49O1OOOON4CC3CCCC3C3C3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s6;s7;s9;s8s11;s8;s10;s6;s13s14;s12;s2s13;s3s17s18;s14;s16;s5s20;s4s21s22;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s15;s15;s15;s17;s20;s21;s24;s24;s24;s5;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.635329 0.000000 6.774406 2.841376 0.000000 8.449962 4.584135 7.391820 0.000000 7.789598 6.420192 9.051639 2.888378 0.000000 1.423183 6.304451 6.557859 7.929493 7.411161 0.000000 2.467162 5.001678 5.769767 6.392226 6.111409 1.561584 0.000000 3.164776 3.765129 4.239588 6.196523 6.558925 2.573445 1.530625 0.000000 2.434307 6.515548 6.174430 8.748975 8.610259 1.544974 2.518656 2.855896 0.000000 2.809514 5.140367 6.432755 5.767649 5.014925 2.531362 1.536389 2.501238 3.865669 0.000000 2.805707 5.765834 4.950284 8.736121 8.953535 2.482452 2.999143 2.543894 1.523854 4.248653 0.000000 3.329048 4.251872 3.719579 7.423895 7.957894 2.914065 2.580772 1.415912 2.510180 3.717110 1.516391 0.000000 4.362577 2.473641 3.777267 4.959838 5.753715 3.878284 2.528075 1.436785 4.279679 2.880374 3.869975 2.482136 0.000000 4.265427 4.329655 6.224249 4.251454 3.760490 3.859721 2.474600 2.899968 4.987310 1.516619 5.210003 4.294424 2.505360 0.000000 2.404923 7.518385 7.983185 8.455515 7.533583 1.524133 2.523195 3.875099 2.480788 3.138958 3.813599 4.355151 5.046063 4.434069 0.000000 4.875895 2.964901 5.039244 3.724066 4.264642 4.378258 2.850746 2.521990 5.147135 2.544813 5.061300 3.830095 1.490540 1.429076 5.229327 0.000000 4.604016 3.730048 2.416612 7.626759 8.602016 4.322942 3.867491 2.446135 3.791406 4.848062 2.536471 1.412642 2.855364 5.142198 5.766119 4.344633 0.000000 5.383310 1.417969 2.477008 5.296948 6.646791 5.017025 3.835658 2.453943 5.126200 4.246208 4.349837 2.834891 1.425823 3.797146 6.304114 2.562707 2.449945 0.000000 5.490502 2.440936 1.413823 6.693106 8.037645 5.195315 4.356468 2.826765 4.926727 5.066232 3.830433 2.445246 2.475129 4.951205 6.601607 3.859841 1.404294 1.422828 0.000000 5.331778 5.237737 7.443308 3.766128 2.470506 4.970034 3.708499 4.301003 6.211321 2.544850 6.569285 5.700941 3.801891 1.409135 5.229695 2.454036 6.529617 4.982044 6.238246 0.000000 6.292060 2.837781 5.433648 2.397435 3.719030 5.757498 4.206933 3.817492 6.467448 3.836258 6.352804 5.027717 2.565472 2.445292 6.509815 1.420420 5.295013 3.094051 4.503659 2.799061 0.000000 6.654395 5.162888 7.707003 2.501245 1.410017 6.232450 4.847244 5.176865 7.354900 3.852158 7.612589 6.568535 4.344996 2.462390 6.531439 2.855594 7.194561 5.274040 6.651485 1.412885 2.440406 0.000000 7.069983 4.108118 6.806178 1.407501 2.435245 6.564921 5.046539 4.980127 7.461475 4.363747 7.517554 6.283132 3.859648 2.847465 7.085749 2.476807 6.661168 4.484728 5.901050 2.447835 1.409192 1.423131 0.000000 7.091455 1.482951 3.163195 5.125790 6.856792 7.042916 5.847661 4.627465 7.351304 5.744211 6.451292 5.003409 3.434001 4.994305 8.331308 3.823811 4.376824 2.428218 3.117240 5.802323 3.703340 5.707587 4.752631 0.000000 7.915108 3.025963 1.481350 7.283851 9.305913 7.500608 6.569735 5.086922 7.063751 7.274650 5.987489 4.725455 4.435990 6.847016 8.826508 5.518772 3.512909 3.104936 2.447076 7.960507 5.599361 8.012494 6.925716 3.599293 0.000000 9.402822 5.920067 8.669734 1.477234 2.941083 8.763815 7.255292 7.250594 9.600513 6.647799 9.760817 8.521047 6.124659 5.165137 9.080767 4.838693 8.813843 6.566708 7.943274 4.438435 3.598883 3.091482 2.467219 6.565039 8.448297 0.000000 3.362874 5.311887 6.218367 6.235955 5.979803 2.150835 1.111596 2.172388 2.832028 2.179557 3.591181 3.196251 2.933334 2.716870 2.569613 3.040417 4.409788 4.236033 4.824968 3.752040 4.197919 4.768231 4.944484 6.354720 6.805848 6.916493 0.000000 3.375368 6.487108 6.245716 8.525850 8.525186 2.170189 2.679907 3.008576 1.107523 4.166182 2.199220 2.810703 4.304203 5.066529 2.740896 5.113469 3.987526 5.147288 5.008139 6.242593 6.313805 7.277366 7.300082 7.506183 6.924233 9.268188 2.554494 0.000000 2.681180 7.582144 7.083270 9.779978 9.469194 2.127035 3.448213 3.920402 1.101986 4.645220 2.183343 3.474585 5.353274 5.897844 2.596542 6.182845 4.670432 6.183307 5.897373 7.053607 7.523205 8.265058 8.468117 8.360452 8.015044 10.600988 3.736556 1.812608 0.000000 2.436772 5.214039 6.299107 6.291212 5.567882 2.733440 2.139898 2.718356 4.045927 1.107187 4.160977 3.692312 3.129468 2.202390 3.576616 3.035035 4.737606 4.308609 4.998934 3.177080 4.338482 4.440746 4.921981 5.557045 7.315008 7.307347 3.070053 4.595151 4.739707 0.000000 3.020214 6.187563 7.520443 6.246707 4.995942 2.749145 2.194624 3.476683 4.231433 1.103480 4.908411 4.621161 3.938562 2.159609 2.797175 3.434901 5.844142 5.328173 6.142231 2.649219 4.583600 4.050624 4.849101 6.792546 8.342011 6.947327 2.541599 4.511813 4.833077 1.775986 0.000000 3.820623 6.262638 4.991968 9.509088 9.911286 3.455563 3.989104 3.410723 2.165631 5.314784 1.104933 2.174049 4.626179 6.199348 4.631332 5.916584 2.700585 4.872580 4.085398 7.569353 7.126057 8.551689 8.353645 6.978794 5.941812 10.522816 4.422926 2.554436 2.539687 5.258869 5.968622 0.000000 2.390991 6.175528 5.329157 9.174594 9.220964 2.668199 3.407692 3.063081 2.122781 4.361836 1.107877 2.154640 4.331440 5.467406 4.015215 5.459443 3.028962 4.798635 4.280091 6.794472 6.804418 7.913688 7.920113 6.634435 6.536869 10.265355 4.213510 3.075907 2.440214 4.005385 4.977740 1.796115 0.000000 3.375088 7.621642 8.136913 8.364063 7.559985 2.188542 2.789172 4.092690 2.714984 3.611240 4.158661 4.609236 5.189775 4.651630 1.105743 5.330824 5.975685 6.439821 6.762982 5.391112 6.496310 6.574650 7.053949 8.594758 8.819017 8.863151 2.375714 2.510468 2.913148 4.281421 3.296314 4.838572 4.611216 0.000000 2.573684 8.387103 8.593772 9.530315 8.550046 2.113797 3.455020 4.661523 2.688509 4.063112 4.025622 4.885441 5.933105 5.445280 1.099293 6.233666 6.272881 7.114270 7.255835 6.241048 7.550503 7.574090 8.152034 9.138010 9.512056 10.172921 3.604719 3.122897 2.332956 4.299738 3.696884 4.722302 4.062747 1.817495 0.000000 2.641771 7.649277 8.434367 8.101419 6.853101 2.137000 2.740925 4.225264 3.433779 2.777259 4.607371 4.946285 5.201001 4.059283 1.098039 5.103074 6.344911 6.547799 7.031816 4.623828 6.331710 5.974627 6.718551 8.377709 9.292038 8.681246 2.844431 3.729167 3.611850 3.227463 2.096145 5.527963 4.685624 1.815479 1.786022 0.000000 5.151474 4.593129 2.609202 8.675113 9.695594 4.960268 4.764191 3.445941 4.169457 5.811617 2.759315 2.187876 3.950079 6.209410 6.389105 5.439406 1.094944 3.432883 2.154269 7.604357 6.366932 8.288642 7.742649 5.111599 3.699975 9.865261 5.298725 4.406381 4.874236 5.632161 6.766810 2.518017 3.155647 6.608335 6.750428 7.064535 0.000000 5.322583 6.272274 8.358353 4.667224 2.712061 5.065100 4.059180 4.931505 6.447428 2.742983 6.966314 6.294234 4.672367 2.168389 5.070399 3.446717 7.256350 5.924468 7.108001 1.099214 3.898265 2.174173 3.442443 6.768715 8.957208 5.159997 4.116754 6.547704 7.164266 3.310729 2.409102 8.007752 7.099094 5.306058 6.009896 4.277602 8.300702 0.000000 6.963756 2.199536 4.892199 2.561129 4.575326 6.401121 4.867252 4.184507 6.906138 4.724332 6.624667 5.196823 2.812335 3.442269 7.263478 2.184698 5.186450 2.834838 4.183838 3.889323 1.090558 3.415344 2.143040 3.204392 4.830485 3.789514 4.841264 6.692887 7.994980 5.161335 5.553651 7.273927 7.140745 7.199526 8.284231 7.201223 6.197644 4.988504 0.000000 6.572876 2.131526 3.891892 4.975597 6.297351 6.672771 5.508296 4.464337 7.183848 5.156388 6.365271 4.992055 3.330014 4.445050 7.922820 3.506163 4.613508 2.723546 3.562031 5.181400 3.539698 5.184182 4.446922 1.105676 4.561788 6.449978 6.123884 7.450747 8.156856 4.848919 6.160810 7.032459 6.414528 8.291576 8.717582 7.853553 5.419131 6.065288 3.356978 0.000000 8.119234 2.070404 3.907311 4.902158 6.937303 8.027087 6.754222 5.591180 8.362698 6.572458 7.505515 6.034480 4.301112 5.645470 9.259349 4.453493 5.380944 3.327739 4.054462 6.263644 3.986734 5.924656 4.837568 1.100689 4.000942 6.302733 7.172481 8.452651 9.392221 6.449154 7.579749 8.012499 7.724250 9.472274 10.109374 9.259896 6.087939 7.260489 3.327773 1.806644 0.000000 7.212539 2.134475 2.532496 6.218962 7.899667 7.253667 6.224280 4.873172 7.392481 6.277191 6.306924 4.936575 3.902369 5.741826 8.641440 4.602876 4.071095 2.706890 2.858066 6.679893 4.679133 6.713951 5.805106 1.105086 3.172859 7.648690 6.811420 7.613975 8.349052 5.978892 7.358367 6.712871 6.426186 8.949716 9.358320 8.784918 4.607186 7.606774 4.173739 1.815204 1.813222 0.000000 7.629571 7.091182 9.617759 3.864259 0.989412 7.331826 6.173026 6.808466 8.636052 4.952717 9.079544 8.211390 6.170280 3.920581 7.315784 4.711063 8.974231 7.181546 8.532341 2.519719 4.419756 1.983267 3.264180 7.485296 9.981592 3.890205 6.079275 8.615446 9.415101 5.467734 4.738136 10.081905 9.273843 7.405537 8.279104 6.526186 10.059302 2.336377 5.363803 6.830707 7.650820 8.488567 0.000000 7.950853 3.690496 2.131160 7.681714 9.650134 7.383336 6.529823 5.109635 6.772073 7.427982 5.784886 4.648940 4.653620 7.081538 8.635564 5.790354 3.508255 3.511188 2.759054 8.230762 5.938419 8.336864 7.278586 4.524772 1.107025 8.734724 6.634268 6.498057 7.692918 7.578124 8.449601 5.599509 6.476231 8.517432 9.295324 9.199156 3.594464 9.207486 5.205155 5.430897 4.961504 4.187717 10.314325 0.000000 8.798613 3.828261 2.065497 8.071968 10.197802 8.472377 7.594866 6.089792 7.995387 8.262516 6.825661 5.635497 5.444030 7.836798 9.836147 6.507271 4.329122 4.065095 3.335153 8.929280 6.526948 8.935735 7.813080 4.075212 1.100803 9.253045 7.878576 7.903488 8.903589 8.225818 9.343951 6.701907 7.295811 9.863407 10.483157 10.307889 4.321874 9.930186 5.709769 5.083625 4.325566 3.458357 10.892215 1.806618 0.000000 8.066453 2.342560 2.139419 6.315590 8.502337 7.601657 6.485852 5.076154 7.350085 7.035711 6.414237 5.022652 4.157969 6.392192 8.861402 4.995191 4.001043 2.846684 2.732395 7.377781 4.833721 7.267289 6.087584 3.054532 1.103852 7.461196 6.653177 7.160903 8.368647 7.154017 8.088939 6.520313 6.983871 8.820125 9.643425 9.224798 4.434596 8.421426 3.956079 4.080321 3.265298 2.937330 9.236362 1.811972 1.813473 0.000000 9.481194 6.657210 9.426226 2.138954 2.265058 8.906033 7.460570 7.643881 9.880726 6.676611 10.141806 8.981496 6.611073 5.246471 9.095989 5.211113 9.399900 7.207794 8.612726 4.261717 4.133086 2.901515 2.799687 7.215395 9.325712 1.102254 7.141391 9.601747 10.830971 7.326059 6.822997 10.973777 10.579742 8.922256 10.171072 8.576074 10.475804 4.781656 4.546806 6.949646 7.008375 8.311690 3.118867 9.629109 10.152230 8.369642 0.000000 9.281986 6.018815 8.626009 2.133269 3.417401 8.493742 7.004819 7.052815 9.233588 6.585540 9.488726 8.301865 6.026731 5.170439 8.729508 4.819486 8.640801 6.528971 7.850253 4.558900 3.671501 3.382853 2.763143 6.882649 8.329530 1.107736 6.512694 8.787997 10.224168 7.369539 6.855848 10.196015 10.090230 8.386877 9.827880 8.408053 9.676473 5.283549 3.833816 6.861276 6.708086 7.924388 4.293846 8.476579 9.190159 7.377643 1.809855 0.000000 10.371837 6.316543 9.066777 2.055646 3.868663 9.749233 8.219109 8.090191 10.530473 7.642778 10.604566 9.302294 6.880347 6.140595 10.127083 5.681318 9.466294 7.141279 8.486362 5.466014 4.343867 4.095879 3.339205 6.865824 8.717084 1.100789 7.899950 10.185401 11.554385 8.251918 7.996031 11.325867 11.118210 9.904007 11.220230 9.752513 10.488267 6.203121 4.309460 6.843744 6.432787 7.940020 4.808300 9.045245 9.432641 7.673126 1.811179 1.806278 0.000000 0.2434880 0.1678201 0.1063812 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= 298 298 298 298 298 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 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= 17570 LenP2D= 54405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.02D-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= 297 297 297 297 297 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1204.66388337138 -1204.53495701999 0.128926351382 -1204.92845928991 -0.393502269917 -1205.08194425770 -0.153484967786 -1205.11111660045 -0.029172342753 -1205.11700495331 -0.005888352864 -1205.11794445673 -0.000939503416 -1205.11812052584 -0.000176069109 -1205.11813360934 -0.000013083506 -1205.11843460263 -0.000300993286 -1205.11844361997 -0.000009017345 -1205.11844013335 0.000003486624 -1205.11844560721 -0.000005473860 -1205.11844573449 -0.000000127285 -1205.11844574096 -0.000000006469 -1205.11844574131 -0.000000000346 -1205.11844574135 -0.000000000042 -1205.11844574135 -0.000000000001 -1205.11844574 18 1.200718403197e+03 -7.732130441585e+03 2.867796046327e+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. -9.73626513e-01 7.54867929e-01 5.34291850e-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 0.023399635 0.000932514 -0.093275483 -0.007229783 -0.004202816 0.003850161 0.003716707 -0.009086562 -0.000852814 -0.002146218 -0.005456244 0.002107051 -0.019685235 0.020076231 -0.008638377 -0.011942137 0.009412329 0.068685275 -0.016067719 -0.000974038 0.009926163 0.004109732 0.003988955 -0.003231764 0.014318240 -0.005523007 0.011288430 0.011182090 0.004661441 -0.011988235 0.008679368 0.004551653 -0.011256811 0.006610270 -0.000509501 0.003529326 -0.001037450 0.007753704 -0.000063359 0.003810850 0.007173371 0.000476916 -0.002773352 0.015191448 0.004540482 0.007406659 -0.003354348 0.001491683 -0.004222619 0.005578007 -0.001567573 0.011134996 -0.001200264 0.007721587 0.009688844 0.011542232 0.000682322 0.002597962 -0.006420169 0.003233843 -0.003727721 -0.002509589 0.002760480 0.004108094 -0.005352942 0.001338729 0.015374629 -0.006102588 0.001929707 -0.009027123 -0.004938386 0.006035349 0.006873503 -0.009680668 0.005689719 -0.009403043 -0.012133392 0.005089190 0.002270456 0.002456472 -0.006648676 -0.003180491 -0.000640972 0.000238074 -0.007665666 0.001375011 -0.003015265 0.002042360 0.000216062 0.008140634 -0.002812487 -0.002173205 0.002133454 -0.001908206 0.000731468 0.001116166 -0.001932414 0.003418236 0.008356111 -0.001405745 -0.001494882 0.007951071 0.003263547 -0.006761059 -0.001074338 -0.000572792 -0.005307423 -0.000948746 0.002706809 -0.001946010 0.000308422 -0.000256249 0.007102516 -0.001948256 -0.002227584 0.005123783 -0.002208310 -0.002772476 0.004160858 -0.005231351 -0.004529287 -0.002556228 -0.008468016 0.004824790 -0.003728465 -0.007754994 0.000032753 -0.001024431 0.000521103 -0.002738677 -0.003283629 0.001602828 -0.003694309 -0.007730601 -0.000068447 -0.005665353 -0.006296548 -0.003351033 -0.005894598 0.001279073 -0.001565851 -0.005314021 0.003141986 0.001658863 -0.008319540 0.000520620 0.000754562 0.093275483 0.011567801 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1205.14932569597 -1205.14933766895 -0.000011972976 -1205.14933736860 0.000000300348 -1205.14933780939 -0.000000440790 -1205.14933782273 -0.000000013344 -1205.14933782942 -0.000000006688 -1205.14933782970 -0.000000000274 -1205.14933782972 -0.000000000024 -1205.14933782969 0.000000000031 -1205.14933783 9 1.199377075896e+03 -7.655308118487e+03 2.830281867561e+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 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 -18.800119 -18.776281 -18.775952 -18.771843 -18.681961 -14.122663 -9.969344 -9.955601 -9.955319 -9.954170 -9.951473 -9.939581 -9.934957 -9.934865 -9.933248 -9.929715 -9.920937 -9.916065 -9.915365 -9.914722 -9.912096 -9.908593 -9.900369 -9.899918 -9.899581 -9.894160 -0.977991 -0.960035 -0.945233 -0.942835 -0.938177 -0.801233 -0.774939 -0.748522 -0.735000 -0.713499 -0.698107 -0.682459 -0.661985 -0.658609 -0.635654 -0.622929 -0.613937 -0.602308 -0.578737 -0.569116 -0.549361 -0.546353 -0.512112 -0.494181 -0.486355 -0.471546 -0.468173 -0.454295 -0.447878 -0.439050 -0.428759 -0.425047 -0.411456 -0.408280 -0.407382 -0.400524 -0.395067 -0.393960 -0.390038 -0.381714 -0.377273 -0.373060 -0.372331 -0.370746 -0.361432 -0.357556 -0.352230 -0.346386 -0.344725 -0.334692 -0.326363 -0.322592 -0.315156 -0.313326 -0.304235 -0.300404 -0.292309 -0.287149 -0.279543 -0.267805 -0.241543 -0.235785 -0.230181 -0.209844 -0.198791 -0.195351 -0.177275 -0.148796 -0.146977 -0.059112 -0.036111 -0.026847 0.001752 0.020817 0.032012 0.047971 0.056088 0.061124 0.068152 0.076158 0.082085 0.084948 0.088362 0.098496 0.104871 0.108369 0.117037 0.119784 0.127258 0.132835 0.134336 0.135412 0.145560 0.154594 0.157686 0.160356 0.161555 0.164003 0.166827 0.172563 0.175601 0.177600 0.180661 0.184170 0.188915 0.192115 0.193540 0.195862 0.199766 0.201929 0.213691 0.215068 0.222419 0.226869 0.233101 0.237198 0.237809 0.247203 0.251261 0.254127 0.259521 0.262863 0.267106 0.274450 0.280272 0.285529 0.288683 0.298230 0.302554 0.303810 0.311764 0.317435 0.318792 0.322706 0.324021 0.326025 0.333346 0.337753 0.347056 0.356086 0.360231 0.363718 0.373517 0.374221 0.378763 0.385405 0.393099 0.401573 0.404505 0.407621 0.418288 0.425142 0.430584 0.435662 0.443383 0.445700 0.455445 0.457924 0.464061 0.477284 0.483458 0.484692 0.501877 0.512572 0.515953 0.535737 0.542907 0.548462 0.554051 0.568990 0.570778 0.577368 0.602036 0.602255 0.609971 0.616685 0.623645 0.630991 0.640280 0.651302 0.663472 0.674529 0.683413 0.714098 0.720741 0.734405 0.745724 0.758953 0.770450 0.788889 0.807674 0.817955 0.825739 0.832005 0.843296 0.850784 0.859366 0.876343 0.877579 0.892770 0.901875 0.904840 0.921125 0.924905 0.930104 0.943135 0.956585 0.963419 0.971714 0.979228 0.986302 0.991756 1.007755 1.012885 1.023313 1.029738 1.041262 1.054035 1.072871 1.076488 1.085867 1.097029 1.108331 1.112388 1.119701 1.123642 1.133332 1.136775 1.156525 1.162820 1.168130 1.170479 1.184983 1.195582 1.203870 1.209983 1.233250 1.237651 1.251198 1.280012 1.300132 1.314151 1.348375 1.376419 1.398758 1.437247 1.459008 1.482503 1.623824 1.703790 1.733540 1.740261 1.762875 1.787136 22.288617 22.446115 22.526822 22.528910 22.532970 22.541125 22.554867 22.575421 22.607955 22.621208 22.649864 22.652054 22.686556 22.694948 22.718914 22.737183 22.745053 22.764911 22.814418 22.842658 31.472826 41.515403 41.560220 41.569292 41.573256 41.582141 29.116942 29.117467 29.117408 29.117316 29.121429 22.050480 15.955689 15.954408 15.954690 15.955693 15.956666 15.956305 15.958421 15.958511 15.955218 15.958541 15.952865 15.952517 15.953409 15.953581 15.953227 15.953093 15.954758 15.955197 15.952570 15.952532 2.550268 2.424682 2.028521 2.572819 2.619609 1.534867 1.570451 2.086337 1.530366 1.684183 1.619088 1.681751 1.715563 1.641382 1.584467 1.598116 1.644214 1.674673 1.616616 1.581215 1.594805 1.578582 1.724866 1.659979 1.567820 1.396167 1.382790 1.499214 1.542185 1.463685 1.428068 1.416952 1.296309 1.314717 1.359941 1.286505 1.211278 1.266173 1.360767 1.259255 1.264234 1.305234 1.186793 1.195956 1.509701 1.284680 1.378805 1.416169 1.397302 1.372459 1.351907 1.734289 1.810397 1.598497 1.618408 1.731329 1.545901 1.789637 1.796419 1.709315 2.032570 1.984714 1.504596 2.227467 1.638704 1.722237 1.741388 2.260317 2.270933 1.563309 1.581568 1.610034 1.705584 1.560120 1.942598 1.812968 1.880372 1.938344 1.711264 1.710690 1.715976 1.721250 1.766401 1.777760 1.657649 1.593201 1.260011 1.385732 1.388349 1.279233 1.409637 1.512650 1.439331 1.247445 1.256305 1.725129 1.510707 1.417349 1.192167 1.382347 1.418626 1.338270 1.377768 1.473933 1.330063 1.250410 1.380494 1.583761 1.645887 1.587604 2.059058 2.104498 1.718323 1.637573 1.343884 1.390710 1.470275 1.662612 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13278 0.85901 0.96976 0.98642 1.23036 1.28846 0.75521 0.48430 0.52683 0.20596 1.13232 0.85943 0.93646 0.92729 1.17115 1.20654 1.05234 0.37537 0.36522 0.29230 1.13233 0.85942 0.94024 0.91515 1.29077 0.97273 1.16288 0.43791 0.19646 0.39121 1.13233 0.85941 0.94226 0.90778 1.02124 1.17999 1.22647 0.20221 0.40232 0.41046 1.13230 0.85945 0.94660 0.90240 1.11026 1.06970 1.27523 0.37867 0.28041 0.49269 1.15962 0.83062 0.84514 0.78530 0.98491 0.98075 0.95494 0.17805 0.17657 0.10524 1.17441 0.81380 0.72828 0.63829 0.78540 0.86045 0.92659 0.02438 0.05797 0.16508 1.17430 0.81367 0.74246 0.48231 0.91986 0.87778 0.80657 -0.03031 -0.05655 0.20891 1.17440 0.81402 0.73921 0.62697 0.84053 0.89859 0.87015 0.16072 0.10719 0.16053 1.17421 0.81405 0.71987 0.69708 0.87123 0.91117 0.91216 0.17653 0.22513 0.18655 1.17419 0.81414 0.72105 0.66686 0.89416 0.86685 0.94105 0.16432 0.11293 0.21203 1.17435 0.81378 0.75040 0.42844 0.90520 0.91776 0.77365 -0.21909 -0.20423 0.20133 1.17431 0.81368 0.74317 0.51914 0.90966 0.90790 0.79375 -0.08585 -0.15125 0.22834 1.17435 0.81375 0.74937 0.41990 0.90622 0.90047 0.78438 -0.10638 -0.25425 0.13199 1.17434 0.81412 0.74318 0.67600 0.96994 0.76975 0.92447 0.23653 0.10230 0.18019 1.17429 0.81377 0.74205 0.49822 0.90338 0.90359 0.81311 -0.07676 -0.08641 0.16955 1.17432 0.81394 0.74495 0.59328 0.93039 0.92107 0.78777 0.25382 0.16942 0.25611 1.17437 0.81374 0.75515 0.40512 0.82133 0.87679 0.84937 0.08615 0.00177 0.21890 1.17440 0.81384 0.76234 0.35831 0.94783 0.77045 0.82592 -0.05403 -0.02846 0.20301 1.17428 0.81400 0.73749 0.58778 0.90846 0.91099 0.83108 0.18503 0.22891 0.29016 1.17434 0.81388 0.74971 0.59028 0.90012 0.95182 0.77481 0.07750 0.22516 0.23690 1.17441 0.81390 0.76769 0.33680 0.80058 0.90345 0.83511 0.00840 -0.02176 0.19232 1.17438 0.81395 0.76086 0.35824 0.83739 0.86467 0.85017 -0.04444 -0.00452 0.21236 1.17438 0.81428 0.74682 0.69562 0.97942 0.93037 0.71324 0.20000 0.18875 0.08065 1.17438 0.81431 0.74682 0.69457 0.93653 0.86390 0.82527 0.17954 0.15753 0.13426 1.17437 0.81432 0.74797 0.68981 0.80524 0.95505 0.86780 0.12771 0.19393 0.14815 0.51205 0.25416 0.51344 0.26725 0.51335 0.24271 0.49901 0.20544 0.51623 0.26486 0.51158 0.27080 0.49929 0.21967 0.51055 0.28645 0.50917 0.22792 0.51131 0.23707 0.51215 0.22612 0.51400 0.25959 0.50654 0.17652 0.51230 0.25652 0.51409 0.25605 0.51003 0.23939 0.48293 0.15705 0.51305 0.27001 0.51421 0.25878 0.50852 0.23351 0.50928 0.22976 0.51286 0.27876 0.51444 0.25696 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 -0.439088 -0.318417 -0.299088 -0.284458 -0.447725 -0.001157 -0.174669 0.060995 -0.392313 -0.687970 -0.567587 0.458415 0.147155 0.480205 -0.590810 0.145216 -0.645051 -0.002680 0.226390 -0.668165 -0.494525 0.189097 0.176938 -0.523552 -0.527102 -0.524363 0.233788 0.219305 0.243945 0.295557 0.218902 0.217618 0.281045 0.203004 0.262914 0.251625 0.261734 0.226414 0.316934 0.231184 0.229859 0.250588 0.360022 0.216948 0.227005 0.257974 0.260958 0.208385 0.228603 0.00000 -3.66133488e-01 8.44007761e-01 1.59783125e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9306 2.1453 4.0613 4.6864 -149.8548 -131.9186 -151.8918 -10.0656 13.2780 6.3262 -5.2997 12.6364 -7.3368 -10.0656 13.2780 6.3262 -46.8437 21.5351 47.9200 -54.3013 44.5086 86.9554 -28.0640 -9.6394 39.8145 40.8739 -6850.6706 -4454.2513 -645.0548 -153.9895 -189.7300 -122.2919 -18.2986 -157.1750 28.4587 -1981.1076 -1335.1239 -915.4597 4.7977 177.3677 -46.9880 0 -1205.1493378 4.046E-9 1.124E-5 -3.9401819,9.3948808,-5.4546989,-7.4834955,9.8718848,4.7034048 C01 [X(C20H23N1O5)] -0.3661335 0.8440078 1.5978313 @ -0.000004536 0.000000696 -0.000004503 -0.000004764 -0.000014525 0.000004767 -0.000008493 0.000001017 0.000029623 -0.000014014 -0.000003041 -0.000024224 0.000005144 -0.000006576 -0.000000129 -0.000007663 0.000061556 0.000002800 -0.000008113 -0.000002414 -0.000003192 -0.000023678 -0.000002607 -0.000013638 0.000008028 -0.000020818 -0.000002170 -0.000006071 -0.000000700 0.000014883 -0.000003784 0.000001802 0.000011741 0.000009964 -0.000014737 0.000005284 0.000008841 0.000018088 -0.000000386 -0.000000262 -0.000003739 -0.000002065 0.000003456 -0.000063960 -0.000029165 -0.000000474 -0.000004138 -0.000000504 0.000013783 0.000019982 0.000004974 0.000028145 0.000002100 0.000009070 -0.000020227 -0.000011349 -0.000020319 0.000006828 0.000008147 0.000000893 0.000004150 -0.000001956 0.000003607 -0.000013404 -0.000007603 -0.000000263 0.000011849 0.000009862 0.000014368 -0.000002630 0.000001788 -0.000001963 0.000014161 0.000009357 -0.000025598 -0.000002922 -0.000005549 0.000003206 0.000004683 -0.000001837 0.000002724 0.000001274 0.000007503 0.000000911 0.000001590 0.000002261 0.000001483 0.000003091 -0.000003111 -0.000003637 -0.000001225 0.000000605 -0.000000569 0.000001254 0.000002906 -0.000005193 -0.000003027 0.000005320 -0.000004173 0.000000580 0.000007619 0.000003905 -0.000002859 0.000012834 0.000003490 -0.000000190 0.000006850 -0.000002444 -0.000000587 -0.000000461 -0.000000146 -0.000001609 -0.000003000 -0.000001196 -0.000001894 0.000002192 -0.000000190 0.000001507 -0.000001912 -0.000000317 0.000001056 -0.000002474 -0.000000728 0.000000794 -0.000000695 -0.000000290 -0.000003391 -0.000002973 0.000003315 0.000002051 -0.000004008 0.000002686 0.000001678 -0.000000693 0.000003163 -0.000001986 0.000002375 0.000004443 -0.000001611 -0.000002298 0.000003283 0.000001822 0.000005169 0.000004794 0.000003685 -0.000002855 0.000007590 334.21769999999975 AuxInfo=1/0/N:15,26,25,24,11,9,10,20,17,21,12,14,16,7,22,23,19,8,13,18,6,5,1,4,3,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.4,23.1/rA:49O1OOOON4CC3CCCC3C3C3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s6;s7;s9;s8s11;s8;s10;s6;s13s14;s12;s2s13;s3s17s18;s14;s16;s5s20;s4s21s22;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s15;s15;s15;s17;s20;s21;s24;s24;s24;s5;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000180749 EM64L-G09RevD.01 20-Sep-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:15,26,25,24,11,9,10,20,17,21,12,14,16,7,22,23,19,8,13,18,6,5,1,4,3,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.4,23.1/rA:49O1OOOON4CC3CCCC3C3C3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s6;s7;s9;s8s11;s8;s10;s6;s13s14;s12;s2s13;s3s17s18;s14;s16;s5s20;s4s21s22;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s15;s15;s15;s17;s20;s21;s24;s24;s24;s5;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25125.inp" -scrdir="/scratch/" chk=000180749-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 000180749 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| 0.000199 0.000050 0.016732 0.004167 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.535018e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2420.4998289792 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:15,26,25,24,11,9,10,20,17,21,12,14,16,7,22,23,19,8,13,18,6,5,1,4,3,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.4,23.1/rA:49O1OOOON4CC3CCCC3C3C3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s6;s7;s9;s8s11;s8;s10;s6;s13s14;s12;s2s13;s3s17s18;s14;s16;s5s20;s4s21s22;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s15;s15;s15;s17;s20;s21;s24;s24;s24;s5;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.635329 0.000000 6.774406 2.841375 0.000000 8.449962 4.584136 7.391819 0.000000 7.789598 6.420192 9.051639 2.888378 0.000000 1.423183 6.304451 6.557859 7.929492 7.411161 0.000000 2.467163 5.001679 5.769767 6.392226 6.111409 1.561583 0.000000 3.164777 3.765129 4.239588 6.196523 6.558924 2.573445 1.530625 0.000000 2.434307 6.515548 6.174430 8.748975 8.610259 1.544975 2.518656 2.855896 0.000000 2.809515 5.140368 6.432755 5.767649 5.014924 2.531361 1.536389 2.501238 3.865668 0.000000 2.805706 5.765834 4.950284 8.736121 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7.042916 5.847662 4.627466 7.351305 5.744212 6.451292 5.003409 3.434000 4.994305 8.331309 3.823810 4.376824 2.428219 3.117241 5.802323 3.703339 5.707587 4.752631 0.000000 7.915108 3.025962 1.481350 7.283850 9.305912 7.500608 6.569735 5.086922 7.063752 7.274650 5.987489 4.725456 4.435990 6.847016 8.826508 5.518771 3.512909 3.104936 2.447076 7.960508 5.599361 8.012494 6.925715 3.599293 0.000000 9.402822 5.920068 8.669734 1.477234 2.941084 8.763814 7.255292 7.250594 9.600513 6.647800 9.760817 8.521046 6.124659 5.165138 9.080767 4.838693 8.813843 6.566708 7.943274 4.438435 3.598883 3.091482 2.467219 6.565039 8.448297 0.000000 3.362874 5.311888 6.218366 6.235955 5.979803 2.150835 1.111596 2.172388 2.832028 2.179557 3.591181 3.196250 2.933335 2.716870 2.569613 3.040418 4.409787 4.236033 4.824968 3.752041 4.197920 4.768231 4.944484 6.354720 6.805848 6.916493 0.000000 3.375369 6.487108 6.245716 8.525849 8.525185 2.170189 2.679906 3.008575 1.107524 4.166181 2.199220 2.810703 4.304203 5.066529 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3.410723 2.165631 5.314784 1.104933 2.174050 4.626180 6.199348 4.631332 5.916585 2.700585 4.872580 4.085397 7.569353 7.126057 8.551689 8.353645 6.978794 5.941813 10.522816 4.422926 2.554436 2.539687 5.258869 5.968622 0.000000 2.390991 6.175528 5.329157 9.174593 9.220964 2.668199 3.407692 3.063082 2.122781 4.361836 1.107876 2.154640 4.331440 5.467406 4.015215 5.459443 3.028962 4.798635 4.280091 6.794473 6.804418 7.913689 7.920113 6.634435 6.536870 10.265355 4.213510 3.075907 2.440213 4.005386 4.977740 1.796114 0.000000 3.375089 7.621642 8.136913 8.364062 7.559984 2.188542 2.789171 4.092690 2.714984 3.611240 4.158661 4.609235 5.189775 4.651629 1.105743 5.330824 5.975684 6.439821 6.762982 5.391112 6.496310 6.574650 7.053948 8.594758 8.819017 8.863150 2.375713 2.510468 2.913148 4.281420 3.296314 4.838572 4.611216 0.000000 2.573685 8.387103 8.593772 9.530315 8.550046 2.113798 3.455020 4.661524 2.688510 4.063112 4.025622 4.885441 5.933106 5.445280 1.099293 6.233666 6.272881 7.114271 7.255835 6.241048 7.550504 7.574091 8.152034 9.138010 9.512057 10.172920 3.604719 3.122898 2.332957 4.299738 3.696885 4.722303 4.062748 1.817495 0.000000 2.641771 7.649277 8.434366 8.101418 6.853101 2.137000 2.740925 4.225264 3.433778 2.777258 4.607370 4.946284 5.201001 4.059282 1.098039 5.103074 6.344911 6.547799 7.031816 4.623828 6.331710 5.974628 6.718550 8.377709 9.292037 8.681246 2.844430 3.729166 3.611849 3.227462 2.096145 5.527962 4.685623 1.815479 1.786022 0.000000 5.151474 4.593129 2.609202 8.675112 9.695594 4.960268 4.764190 3.445941 4.169457 5.811617 2.759315 2.187876 3.950079 6.209411 6.389105 5.439406 1.094945 3.432883 2.154269 7.604358 6.366932 8.288642 7.742648 5.111600 3.699976 9.865262 5.298725 4.406381 4.874236 5.632161 6.766810 2.518017 3.155647 6.608335 6.750429 7.064534 0.000000 5.322583 6.272275 8.358353 4.667224 2.712061 5.065100 4.059181 4.931505 6.447428 2.742983 6.966314 6.294234 4.672368 2.168389 5.070399 3.446718 7.256350 5.924469 7.108001 1.099214 3.898266 2.174174 3.442444 6.768715 8.957208 5.159997 4.116755 6.547704 7.164266 3.310729 2.409102 8.007752 7.099094 5.306058 6.009896 4.277602 8.300702 0.000000 6.963756 2.199537 4.892198 2.561129 4.575326 6.401120 4.867252 4.184507 6.906138 4.724332 6.624667 5.196822 2.812334 3.442269 7.263478 2.184698 5.186449 2.834838 4.183838 3.889323 1.090558 3.415344 2.143040 3.204392 4.830484 3.789514 4.841264 6.692886 7.994979 5.161335 5.553650 7.273927 7.140745 7.199526 8.284231 7.201223 6.197644 4.988504 0.000000 6.572877 2.131526 3.891891 4.975597 6.297351 6.672771 5.508297 4.464338 7.183848 5.156389 6.365271 4.992055 3.330013 4.445051 7.922821 3.506162 4.613508 2.723546 3.562032 5.181401 3.539698 5.184182 4.446922 1.105675 4.561787 6.449978 6.123885 7.450747 8.156856 4.848920 6.160810 7.032459 6.414529 8.291576 8.717583 7.853553 5.419132 6.065288 3.356977 0.000000 8.119235 2.070404 3.907311 4.902158 6.937303 8.027086 6.754222 5.591180 8.362699 6.572458 7.505516 6.034480 4.301112 5.645470 9.259349 4.453492 5.380945 3.327739 4.054463 6.263644 3.986734 5.924656 4.837568 1.100689 4.000942 6.302733 7.172481 8.452651 9.392221 6.449154 7.579749 8.012499 7.724251 9.472273 10.109374 9.259896 6.087939 7.260490 3.327773 1.806644 0.000000 7.212539 2.134475 2.532496 6.218962 7.899667 7.253666 6.224280 4.873172 7.392481 6.277191 6.306924 4.936575 3.902368 5.741826 8.641440 4.602876 4.071095 2.706890 2.858067 6.679893 4.679133 6.713951 5.805106 1.105086 3.172859 7.648691 6.811420 7.613975 8.349052 5.978892 7.358367 6.712871 6.426187 8.949715 9.358321 8.784918 4.607186 7.606774 4.173739 1.815204 1.813223 0.000000 7.629572 7.091182 9.617759 3.864259 0.989412 7.331826 6.173026 6.808465 8.636052 4.952717 9.079544 8.211390 6.170279 3.920581 7.315784 4.711063 8.974230 7.181546 8.532341 2.519719 4.419756 1.983267 3.264180 7.485296 9.981591 3.890205 6.079275 8.615446 9.415100 5.467734 4.738135 10.081905 9.273843 7.405537 8.279104 6.526186 10.059302 2.336377 5.363803 6.830706 7.650819 8.488567 0.000000 7.950853 3.690496 2.131161 7.681713 9.650134 7.383336 6.529823 5.109635 6.772073 7.427983 5.784886 4.648940 4.653619 7.081538 8.635564 5.790353 3.508255 3.511188 2.759054 8.230762 5.938419 8.336864 7.278586 4.524772 1.107026 8.734724 6.634268 6.498056 7.692918 7.578124 8.449602 5.599509 6.476231 8.517432 9.295325 9.199155 3.594464 9.207486 5.205154 5.430897 4.961504 4.187718 10.314325 0.000000 8.798612 3.828260 2.065497 8.071967 10.197801 8.472376 7.594866 6.089791 7.995387 8.262516 6.825660 5.635497 5.444029 7.836798 9.836147 6.507270 4.329121 4.065094 3.335153 8.929280 6.526948 8.935734 7.813079 4.075212 1.100802 9.253045 7.878575 7.903487 8.903588 8.225818 9.343950 6.701906 7.295811 9.863406 10.483157 10.307888 4.321874 9.930186 5.709768 5.083624 4.325566 3.458357 10.892214 1.806618 0.000000 8.066453 2.342560 2.139419 6.315590 8.502336 7.601657 6.485852 5.076154 7.350085 7.035711 6.414238 5.022652 4.157969 6.392192 8.861402 4.995191 4.001043 2.846685 2.732395 7.377781 4.833721 7.267289 6.087584 3.054532 1.103852 7.461196 6.653177 7.160902 8.368647 7.154018 8.088939 6.520312 6.983871 8.820125 9.643425 9.224797 4.434597 8.421426 3.956078 4.080320 3.265298 2.937330 9.236362 1.811972 1.813473 0.000000 9.481194 6.657211 9.426226 2.138954 2.265058 8.906032 7.460570 7.643881 9.880726 6.676611 10.141806 8.981496 6.611073 5.246471 9.095990 5.211113 9.399900 7.207795 8.612726 4.261716 4.133086 2.901515 2.799687 7.215395 9.325712 1.102254 7.141392 9.601747 10.830970 7.326060 6.822997 10.973777 10.579742 8.922255 10.171072 8.576074 10.475804 4.781656 4.546806 6.949646 7.008375 8.311690 3.118866 9.629109 10.152230 8.369643 0.000000 9.281987 6.018816 8.626009 2.133270 3.417402 8.493741 7.004819 7.052814 9.233589 6.585540 9.488726 8.301864 6.026731 5.170440 8.729509 4.819486 8.640801 6.528971 7.850253 4.558900 3.671501 3.382853 2.763143 6.882649 8.329529 1.107736 6.512694 8.787996 10.224167 7.369539 6.855848 10.196014 10.090230 8.386876 9.827880 8.408053 9.676472 5.283550 3.833816 6.861276 6.708086 7.924388 4.293846 8.476579 9.190158 7.377642 1.809855 0.000000 10.371838 6.316544 9.066777 2.055647 3.868663 9.749233 8.219110 8.090191 10.530473 7.642779 10.604566 9.302294 6.880347 6.140595 10.127083 5.681318 9.466294 7.141280 8.486362 5.466014 4.343867 4.095879 3.339206 6.865824 8.717084 1.100789 7.899951 10.185401 11.554384 8.251918 7.996031 11.325867 11.118210 9.904006 11.220231 9.752513 10.488268 6.203121 4.309460 6.843744 6.432787 7.940021 4.808300 9.045245 9.432641 7.673126 1.811180 1.806278 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:15,26,25,24,11,9,10,20,17,21,12,14,16,7,22,23,19,8,13,18,6,5,1,4,3,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.4,23.1/rA:49O1OOOON4CC3CCCC3C3C3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s6;s7;s9;s8s11;s8;s10;s6;s13s14;s12;s2s13;s3s17s18;s14;s16;s5s20;s4s21s22;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s15;s15;s15;s17;s20;s21;s24;s24;s24;s5;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2434880 0.1678201 0.1063812 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= 17570 LenP2D= 54405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.02D-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= 296 297 297 297 297 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1204.70728510026 -1203.86666098180 0.840624118467 -1204.73263656566 -0.865975583863 -1205.12952927115 -0.396892705491 -1205.13102943706 -0.001500165911 -1205.14620272698 -0.015173289921 -1205.14866364243 -0.002460915444 -1205.14883090053 -0.000167258100 -1205.14888962415 -0.000058723623 -1205.14891032917 -0.000020705019 -1205.14891637757 -0.000006048403 -1205.14931267310 -0.000396295527 -1205.14932258053 -0.000009907432 -1205.14931959679 0.000002983736 -1205.14932346045 -0.000003863653 -1205.14932354478 -0.000000084337 -1205.14932354591 -0.000000001130 -1205.14932354615 -0.000000000231 -1205.14932354627 -0.000000000128 -1205.14932354630 -0.000000000024 -1205.14932355 20 1.199377110606e+03 -7.655308325068e+03 2.830282061937e+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= 740000000 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= 2.00D-14 1.00D-09 XBig12= 7.40D+02 1.42D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 1.72D+02 2.13D+00. 147 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 6.72D-01 6.21D-02. 147 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 3.33D-04 1.37D-03. 104 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 4.30D-08 1.52D-05. 7 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 3.65D-12 1.60D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 6.00D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 702 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.437 9.290 289.700 -2.035 -8.660 150.660 611.984 29.142 525.980 7.975 -31.072 276.094 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9679.700S 2017-09-20T12:49:10.000+02:00 -18.80012 -18.77628 -18.77596 -18.77184 -18.68195 -14.12266 -9.96933 -9.95560 -9.95532 -9.95416 -9.95147 -9.93958 -9.93496 -9.93486 -9.93325 -9.92972 -9.92094 -9.91606 -9.91537 -9.91472 -9.91210 -9.90859 -9.90036 -9.89992 -9.89958 -9.89416 -0.97799 -0.96004 -0.94523 -0.94284 -0.93818 -0.80123 -0.77494 -0.74852 -0.73500 -0.71349 -0.69810 -0.68246 -0.66198 -0.65861 -0.63565 -0.62293 -0.61394 -0.60231 -0.57874 -0.56912 -0.54936 -0.54635 -0.51211 -0.49418 -0.48635 -0.47155 -0.46817 -0.45429 -0.44788 -0.43905 -0.42876 -0.42505 -0.41145 -0.40828 -0.40738 -0.40052 -0.39507 -0.39396 -0.39004 -0.38171 -0.37727 -0.37306 -0.37233 -0.37075 -0.36143 -0.35756 -0.35223 -0.34638 -0.34472 -0.33469 -0.32636 -0.32259 -0.31515 -0.31332 -0.30423 -0.30040 -0.29231 -0.28715 -0.27954 -0.26780 -0.24154 -0.23578 -0.23018 -0.20985 -0.19879 -0.19535 -0.17727 -0.14879 -0.14697 -0.05911 -0.03611 -0.02684 0.00176 0.02082 0.03201 0.04797 0.05609 0.06113 0.06815 0.07616 0.08209 0.08495 0.08836 0.09850 0.10487 0.10837 0.11703 0.11978 0.12726 0.13283 0.13434 0.13541 0.14555 0.15459 0.15769 0.16035 0.16156 0.16400 0.16682 0.17256 0.17560 0.17760 0.18066 0.18417 0.18891 0.19211 0.19354 0.19586 0.19977 0.20192 0.21369 0.21506 0.22242 0.22686 0.23310 0.23721 0.23782 0.24721 0.25127 0.25412 0.25952 0.26286 0.26711 0.27446 0.28027 0.28553 0.28869 0.29824 0.30255 0.30381 0.31178 0.31744 0.31879 0.32271 0.32402 0.32603 0.33335 0.33776 0.34706 0.35609 0.36023 0.36371 0.37352 0.37423 0.37876 0.38540 0.39313 0.40157 0.40451 0.40763 0.41830 0.42514 0.43058 0.43564 0.44337 0.44570 0.45545 0.45793 0.46406 0.47728 0.48347 0.48467 0.50187 0.51257 0.51594 0.53572 0.54291 0.54847 0.55405 0.56899 0.57079 0.57736 0.60205 0.60224 0.60999 0.61669 0.62365 0.63102 0.64029 0.65133 0.66346 0.67453 0.68341 0.71410 0.72074 0.73440 0.74573 0.75895 0.77045 0.78888 0.80768 0.81794 0.82574 0.83201 0.84329 0.85079 0.85937 0.87634 0.87758 0.89277 0.90188 0.90483 0.92113 0.92490 0.93009 0.94313 0.95659 0.96341 0.97171 0.97923 0.98631 0.99175 1.00775 1.01289 1.02332 1.02974 1.04129 1.05406 1.07288 1.07649 1.08586 1.09704 1.10833 1.11241 1.11974 1.12364 1.13333 1.13678 1.15653 1.16281 1.16813 1.17049 1.18497 1.19558 1.20388 1.20998 1.23325 1.23764 1.25117 1.28002 1.30010 1.31414 1.34840 1.37642 1.39875 1.43725 1.45902 1.48249 1.62382 1.70379 1.73354 1.74027 1.76288 1.78714 22.28862 22.44612 22.52682 22.52890 22.53297 22.54112 22.55487 22.57542 22.60796 22.62121 22.64986 22.65205 22.68656 22.69495 22.71891 22.73719 22.74505 22.76491 22.81442 22.84266 31.47283 41.51540 41.56022 41.56929 41.57326 41.58214 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 -0.439098 -0.318394 -0.299075 -0.284514 -0.447731 -0.001154 -0.174729 0.060867 -0.392505 -0.687823 -0.567462 0.458586 0.147171 0.480109 -0.590758 0.145108 -0.644996 -0.002931 0.226445 -0.668014 -0.494709 0.189164 0.177177 -0.523522 -0.527118 -0.524459 0.233809 0.219343 0.243971 0.295545 0.218899 0.217615 0.281023 0.202987 0.262908 0.251621 0.261729 0.226379 0.316938 0.231190 0.229850 0.250580 0.360024 0.216949 0.227007 0.257983 0.260990 0.208399 0.228626 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 -0.439098 -0.318394 -0.299075 -0.284514 -0.087707 -0.001154 0.059081 0.060867 0.070809 -0.173379 -0.068824 0.458586 0.147171 0.480109 0.126757 0.145108 -0.383267 -0.002931 0.226445 -0.441635 -0.177771 0.189164 0.177177 0.188098 0.174822 0.173555 0.00000 -2.65574643e-01 -8.46477433e-01 -1.61635335e+00 3.38437419e+02 9.29002918e+00 2.89699626e+02 -2.03457901e+00 -8.66016585e+00 1.50660368e+02 -5.5929 -0.0004 0.0004 0.0005 3.1372 4.3910 36.2115 46.2390 50.3273 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 36.1443 46.2327 50.2887 68.1949 68.5083 83.0083 94.2664 111.7378 131.0705 140.3549 158.4331 167.8988 176.1475 183.4011 195.5549 212.3774 224.1533 237.4215 250.0286 268.5487 275.7973 286.2997 296.4502 309.6103 316.0444 333.3337 339.5575 352.0136 380.5879 395.9324 427.3791 430.1736 439.2758 452.0834 466.7350 505.9385 507.7907 530.0815 545.3310 560.3001 597.4167 620.7948 651.8636 680.0334 686.1244 701.3832 711.5482 723.9213 729.1363 760.2064 786.5757 790.0531 829.2578 837.0805 853.4458 874.3280 886.1511 895.4021 915.9529 922.0699 940.9745 952.6597 980.8516 989.9345 1016.5417 1057.9308 1066.1449 1080.4630 1090.0214 1111.2642 1111.9531 1114.6866 1118.8445 1130.6744 1141.1605 1151.3414 1154.7767 1155.7716 1168.2972 1179.7410 1190.8374 1201.9134 1210.5547 1214.5318 1256.3684 1261.0862 1269.8465 1280.4046 1304.4163 1307.0909 1323.0520 1340.5426 1354.9102 1365.7381 1380.2375 1396.1117 1406.8454 1407.9872 1419.1467 1425.1810 1435.5199 1439.4168 1443.7043 1450.8603 1453.3940 1455.3230 1456.8232 1457.7566 1460.5628 1469.6682 1475.0661 1481.6805 1485.2417 1505.1274 1575.4465 1582.3710 1597.3332 1616.3244 2951.2566 2970.9612 2971.4040 2975.3814 2987.4382 2990.9640 2996.0037 2999.7027 3055.8482 3063.2532 3071.4131 3075.0840 3079.1449 3094.0861 3098.5494 3120.6045 3120.7076 3121.4512 3124.0222 3148.0045 3158.1194 3198.7443 3577.2404 3.8813 4.3117 3.6941 3.6255 2.5655 3.5661 3.1194 4.0097 1.8093 1.2544 1.1428 1.8760 2.4448 3.4048 1.6432 2.3867 5.7694 3.6172 2.6852 3.9669 4.0770 3.0672 4.4149 3.7515 5.0935 1.9359 1.9271 4.7759 3.6323 4.5081 4.3009 6.2365 4.5786 3.6670 3.3989 3.2236 4.5486 4.9952 3.7543 4.2125 7.0518 4.4039 5.3338 6.5462 5.6017 3.5083 5.0634 4.4409 4.6546 4.5032 4.8247 3.1003 2.0507 2.7424 5.3880 2.2104 2.1986 3.1126 1.5638 2.6940 3.5912 4.5413 4.8511 2.7445 2.3568 3.5051 2.9580 2.4111 2.6684 1.2442 1.2502 1.2397 2.0701 1.5357 1.5526 1.3666 1.3661 1.4202 1.7645 1.6102 1.4976 2.2878 1.3534 2.5974 1.3983 1.6054 2.5095 1.5072 1.5960 2.0764 2.3544 2.5043 1.3707 5.8546 2.9991 3.5056 1.4704 1.8732 1.3723 1.1339 1.3008 1.0654 1.5465 2.2893 1.1155 1.1219 1.0582 1.1205 1.0957 1.0609 1.0562 1.0561 1.0541 3.5516 8.9484 6.6114 7.5356 7.3353 1.0815 1.0324 1.0345 1.0297 1.0619 1.0508 1.0613 1.0502 1.0980 1.0988 1.1020 1.1053 1.0971 1.1012 1.0906 1.1029 1.0957 1.1029 1.1042 1.0920 1.1022 1.0914 1.0660 0.0030 0.0054 0.0055 0.0099 0.0071 0.0145 0.0163 0.0295 0.0183 0.0146 0.0169 0.0312 0.0447 0.0675 0.0370 0.0634 0.1708 0.1201 0.0989 0.1686 0.1827 0.1481 0.2286 0.2119 0.2998 0.1267 0.1309 0.3487 0.3100 0.4164 0.4628 0.6800 0.5205 0.4416 0.4362 0.4862 0.6910 0.8270 0.6578 0.7792 1.4829 1.0000 1.3354 1.7836 1.5537 1.0168 1.5104 1.3712 1.4580 1.5333 1.7587 1.1402 0.8309 1.1322 2.3122 0.9956 1.0172 1.4703 0.7730 1.3495 1.8734 2.4283 2.7498 1.5846 1.4349 2.3113 1.9810 1.6584 1.8679 0.9053 0.9108 0.9076 1.5268 1.1568 1.1912 1.0674 1.0734 1.1178 1.4189 1.3204 1.2513 1.9472 1.1685 2.2574 1.3004 1.5043 2.3842 1.4558 1.6000 2.0901 2.4282 2.6516 1.4826 6.4340 3.3663 4.0258 1.7146 2.1879 1.6284 1.3569 1.5794 1.3006 1.8992 2.8393 1.3883 1.4000 1.3232 1.4029 1.3772 1.3501 1.3541 1.3661 1.3701 4.7405 13.0858 9.7535 11.3282 11.2908 5.5500 5.3689 5.3817 5.3707 5.5840 5.5386 5.6129 5.5677 6.0412 6.0751 6.1249 6.1579 6.1285 6.2116 6.1693 6.3280 6.2870 6.3315 6.3496 6.3757 6.4768 6.5794 8.0369 0.9573 0.4779 5.1006 0.9453 4.8119 6.7436 6.6225 9.0021 2.1544 1.0324 1.4684 4.1630 3.3169 1.6918 2.0797 2.9890 1.8772 4.2956 2.5978 2.8129 1.8012 4.7887 5.0401 3.3037 23.7541 46.6871 82.1721 7.8877 9.8057 3.6394 13.5177 7.4373 11.0215 2.9126 9.2086 16.1870 0.5546 1.4514 3.4430 1.4084 16.9720 20.8103 10.9469 4.1014 4.3624 3.4399 0.3652 3.2834 16.0112 10.7130 3.1684 2.3762 11.6970 6.5008 21.5210 12.6379 10.5366 1.9699 38.6071 13.9272 40.3300 74.3257 55.1875 3.7610 13.0538 63.4614 74.1922 13.0366 4.5360 9.3882 5.1184 2.0385 82.1749 29.6510 2.6486 1.4058 20.8552 11.0973 11.9824 26.8485 13.0955 192.5758 12.0646 23.5813 17.5654 51.0359 94.7117 44.6590 9.8620 63.1902 7.3424 54.9869 3.3566 19.5368 60.7742 20.4698 3.0591 41.8673 3.5363 27.0179 19.1884 4.2444 29.9163 19.8722 9.6544 28.3724 3.9154 22.0541 2.6884 36.0527 4.3293 31.0569 23.1555 94.7728 35.6495 52.7859 25.5622 16.4373 12.9055 64.7362 130.1739 49.5860 20.8338 1.1767 9.9294 66.6199 20.4176 37.4299 25.4151 24.5094 39.5412 18.5309 22.4041 23.5916 15.2791 19.7128 19.3778 4.2034 9.8257 6.4376 50.3650 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 0.04 0.11 0.02 0.01 -0.01 0.14 0.02 0.00 -0.04 0.00 -0.02 -0.07 -0.01 0.00 -0.07 -0.02 0.01 0.03 -0.02 -0.01 0.03 -0.01 0.00 -0.02 -0.06 -0.04 -0.07 0.00 0.03 0.07 -0.01 0.00 -0.16 -0.01 0.00 -0.10 0.00 0.00 0.04 -0.01 0.01 0.06 -0.03 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