Gaussian 09 GINC-KIMIK2133 CBGUSER 000066270 EM64L-G09RevD.01 31-May-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 286.2194999999998 0 1 AuxInfo=1/0/N:22,23,18,20,19,21,7,10,14,16,15,17,6,11,8,12,13,4,5,9,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.3,17.3/rA:46OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s6;s2s5;s1s2;s7;s3s10;s9;s9;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s4;s5;s6;s6;s7;s7;s8;s8;s3;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10839.inp" -scrdir="/scratch/" chk=000066270.chk nprocshared=8 mem=31GB #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 000066270 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 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 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 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 5 9 8 9 4 11 32 5 6 24 8 25 7 26 27 10 28 29 30 31 12 13 11 33 34 35 36 14 16 15 17 18 37 19 38 20 39 21 40 22 41 23 42 22 43 23 44 45 46 1.4282 1.4478 1.4264 1.4479 1.4683 1.4631 1.0197 1.5275 1.535 1.0988 1.5034 1.0985 1.5262 1.098 1.0959 1.5248 1.0956 1.097 1.093 1.0957 1.5279 1.528 1.5267 1.0958 1.0974 1.0969 1.0954 1.3967 1.3966 1.3966 1.3967 1.3949 1.0864 1.3949 1.0865 1.3948 1.0865 1.3948 1.0865 1.3948 1.0861 1.3947 1.0861 1.3949 1.0861 1.3948 1.0861 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 5 8 4 4 11 3 3 3 5 5 6 1 1 1 4 4 8 4 4 4 7 7 26 6 6 6 10 10 28 2 2 2 5 5 30 1 1 1 2 2 12 7 7 7 11 11 33 3 3 3 10 10 35 9 9 14 9 9 15 12 12 18 13 13 19 12 12 20 13 13 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 9 9 11 32 32 5 6 24 6 24 24 4 8 25 8 25 25 7 26 27 26 27 27 10 28 29 28 29 29 5 30 31 30 31 31 2 12 13 12 13 13 11 33 34 33 34 34 10 35 36 35 36 36 14 16 16 15 17 17 18 37 37 19 38 38 20 39 39 21 40 40 22 41 41 23 42 42 22 43 43 23 44 44 20 45 45 21 46 46 105.8047 105.8051 111.6576 109.497 109.3907 109.0913 110.7633 107.9191 110.5274 108.728 109.7471 110.5492 102.7526 107.2254 114.0608 111.2412 110.4964 111.2246 110.1577 110.5812 109.1859 108.6544 106.9225 110.5524 110.081 109.4726 110.0669 109.4931 107.1066 102.8382 110.0596 107.9961 113.6673 112.6996 109.2719 107.4314 109.6315 109.4896 109.5718 109.6269 111.0172 111.2428 109.7517 109.4013 109.8076 109.577 106.9623 111.4829 110.0973 108.8173 110.2756 109.0844 106.9594 120.1148 120.1356 119.7497 120.1173 120.1311 119.7516 120.1247 121.3147 118.5586 120.1246 121.3284 118.5448 120.1223 121.3228 118.5527 120.1163 121.3209 118.5608 120.001 120.0088 119.9901 119.9972 120.0126 119.9901 120.0041 120.0185 119.9772 120.0034 120.0081 119.9884 119.9983 120.0032 119.9985 120.0069 119.998 119.9951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 9 9 9 5 5 5 9 9 9 8 8 8 11 11 11 32 32 32 4 4 4 32 32 32 3 3 3 6 6 6 24 24 24 3 3 3 5 5 5 24 24 24 1 1 1 4 4 4 25 25 25 4 4 4 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 1 1 2 2 13 13 1 1 2 2 12 12 7 7 7 33 33 33 34 34 34 9 9 16 16 9 9 14 14 9 9 17 17 9 9 15 15 12 12 37 37 13 13 38 38 12 12 39 39 13 13 40 40 14 14 41 41 15 15 42 42 16 16 43 43 17 17 44 44 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 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 21 21 21 21 5 5 5 9 9 9 8 8 8 9 9 9 4 4 4 4 4 4 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 4 8 25 2 12 13 5 30 31 1 12 13 5 6 24 5 6 24 10 35 36 10 35 36 1 8 25 1 8 25 1 8 25 7 26 27 7 26 27 7 26 27 2 30 31 2 30 31 2 30 31 10 28 29 10 28 29 10 28 29 11 33 34 11 33 34 11 33 34 14 16 14 16 14 16 15 17 15 17 15 17 3 35 36 3 35 36 3 35 36 18 37 18 37 20 39 20 39 19 38 19 38 21 40 21 40 22 41 22 41 23 42 23 42 22 43 22 43 23 44 23 44 20 45 20 45 21 46 21 46 18 45 18 45 19 46 19 46 -153.7828 -31.692 84.7975 12.6903 -106.3077 131.6755 -31.8154 -153.2498 87.5373 12.8327 131.869 -106.0643 179.3221 -58.8034 61.3525 58.0201 179.8946 -59.9495 58.8311 -63.8906 179.1841 -179.8053 57.4731 -59.4523 -56.9789 -172.1643 62.0346 -178.996 65.8186 -59.9824 60.4807 -54.7047 179.4943 55.7286 -65.4774 176.5497 176.7574 55.5513 -62.4215 -63.33 175.464 57.4911 39.5572 158.503 -76.4706 159.2393 -81.8149 43.2115 -74.5688 44.377 169.4034 -52.5022 -174.3201 68.1992 69.2711 -52.5469 -170.0276 -174.4492 63.7329 -53.7478 52.132 173.8593 -69.0694 173.9582 -64.3145 52.7568 -68.5572 53.1701 170.2414 -31.0955 148.8778 -148.7651 31.2082 90.0035 -90.0232 -148.8235 31.1548 -31.2049 148.7734 89.994 -90.0277 -55.3431 67.2764 -175.5389 -177.0378 -54.4183 62.7663 65.7555 -171.6251 -54.4404 179.993 -0.5372 0.0197 179.4895 -179.9832 0.5609 -0.0099 -179.4657 179.9889 -0.5523 0.0105 179.4693 -179.9858 0.537 -0.0074 -179.4846 -0.0171 179.867 -179.5014 0.3828 -0.0075 179.8661 -179.4813 0.3924 -0.0025 -179.8607 179.4683 -0.39 0.0014 -179.8675 179.493 -0.376 0.0047 179.9364 -179.8795 0.0522 0.0015 179.9362 -179.8722 0.0625 0.0051 -179.9266 179.8634 -0.0683 0.0015 -179.9331 179.8705 -0.0641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 276 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 86457 LenC2= 14905 LenP2D= 46756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.32D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00127 0.00397 0.00500 0.00599 0.00657 0.00968 0.01069 0.01201 0.01541 0.01585 0.01914 0.02013 0.02106 0.02131 0.02138 0.02149 0.02154 0.02161 0.02166 0.02168 0.02191 0.02197 0.02211 0.02243 0.02373 0.02384 0.02483 0.02930 0.04015 0.04135 0.04205 0.04431 0.04613 0.04828 0.04995 0.05053 0.05242 0.05645 0.05903 0.06096 0.06360 0.06454 0.06814 0.07929 0.08012 0.08047 0.08132 0.08481 0.08853 0.09096 0.10209 0.11052 0.11250 0.11736 0.12062 0.12276 0.14060 0.14936 0.15287 0.15420 0.15691 0.15945 0.15987 0.15997 0.16000 0.16017 0.16027 0.16099 0.16379 0.16828 0.17514 0.18893 0.21151 0.21720 0.21943 0.21997 0.22029 0.22237 0.23560 0.24012 0.24342 0.26005 0.26322 0.28094 0.28949 0.28990 0.29115 0.29981 0.30530 0.31553 0.32198 0.33630 0.33764 0.33897 0.33959 0.33993 0.34068 0.34138 0.34151 0.34184 0.34190 0.34266 0.34486 0.34811 0.35232 0.35256 0.35260 0.35267 0.35269 0.35270 0.35294 0.35412 0.35444 0.35964 0.35999 0.37116 0.37630 0.39176 0.42352 0.42488 0.42528 0.43691 0.44450 0.45302 0.46010 0.46365 0.46495 0.46576 0.47181 0.48613 0.50187 RFO step: Lambda=-5.95294272D-09. 1 2 3 0.00548185 0.00001673 0.00000000 0.00000991 0.00000027 0.00000027 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 2.83553 2.81969 2.79093 2.79917 2.79390 2.79327 1.94406 2.90141 2.92770 2.12032 2.93037 2.08970 2.92468 2.09452 2.09360 2.92443 2.09118 2.09770 2.07858 2.09530 2.88361 2.89973 2.91733 2.09195 2.09201 2.11903 2.08924 2.67109 2.67884 2.67769 2.67449 2.67280 2.06881 2.66950 2.06974 2.66305 2.06755 2.67071 2.06949 2.66852 2.07068 2.67371 2.07100 2.67630 2.07077 2.67284 2.07096 2.07117 2.07101 1.88467 1.82503 1.98578 1.93531 1.97971 1.89688 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0.00005 -0.00003 -0.00002 -0.00001 0.00000 0.00001 2.83548 2.81949 2.79101 2.79929 2.79391 2.79331 1.94407 2.90146 2.92768 2.12031 2.93051 2.08969 2.92470 2.09452 2.09360 2.92442 2.09118 2.09770 2.07859 2.09529 2.88360 2.89974 2.91731 2.09195 2.09201 2.11902 2.08924 2.67105 2.67883 2.67764 2.67454 2.67281 2.06881 2.66956 2.06974 2.66305 2.06754 2.67065 2.06950 2.66851 2.07069 2.67367 2.07100 2.67631 2.07077 2.67288 2.07096 2.07117 2.07101 1.88460 1.82505 1.98574 1.93516 1.97962 1.89680 1.90362 1.95376 1.94369 1.88157 1.88496 1.92410 1.81606 1.84838 1.99824 1.90692 1.96237 1.93126 1.89434 1.92138 1.91142 1.91969 1.88496 1.93470 1.92243 1.90498 1.92915 1.90595 1.86512 1.82138 1.86333 1.92456 1.98724 1.93866 1.92416 1.81220 1.89260 1.92897 1.88338 1.92532 2.01029 1.92382 1.92890 1.91290 1.91731 1.89661 1.88356 1.91350 1.96263 1.89520 1.89105 1.92484 1.87643 2.13619 2.06253 2.08440 2.08847 2.11023 2.08390 2.09801 2.09424 2.09093 2.09938 2.07679 2.10697 2.10133 2.07570 2.10615 2.10030 2.07571 2.10715 2.09816 2.08979 2.09524 2.09747 2.09119 2.09453 2.09568 2.09326 2.09425 2.09693 2.09085 2.09540 2.08877 2.09727 2.09714 2.08836 2.09723 2.09760 -2.10330 0.04720 2.11910 -0.43885 -2.43861 1.62566 -0.64439 -2.75406 1.43878 0.67335 2.67967 -1.39367 3.11013 -1.05101 1.03389 0.85400 2.97605 -1.22223 1.05889 -1.04603 -3.12026 -2.99083 1.18744 -0.88679 -1.01742 -3.05764 1.00701 -3.11479 1.12818 -1.09036 1.10359 -0.93663 3.12802 0.97179 -1.12601 3.09747 3.06513 0.96733 -1.09238 -1.15529 3.03009 0.97038 0.36346 2.38842 -1.71014 2.46474 -1.79348 0.39114 -1.62866 0.39630 2.58092 -0.94739 -3.08803 1.15256 1.14017 -1.00047 -3.04306 -3.07406 1.06848 -0.97410 0.94542 3.06817 -1.14127 3.08216 -1.07827 0.99547 -1.15396 0.96879 3.04254 -2.09424 1.03517 2.23635 -0.91742 0.07709 -3.07668 -2.64392 0.53472 -0.64985 2.52880 1.48710 -1.61744 -0.97611 1.17170 -3.06206 -3.10573 -0.95792 1.09151 1.12043 -3.01495 -0.96551 3.13150 -0.01149 0.00224 -3.14076 -3.13505 0.00937 -0.00527 3.13916 -3.11537 0.03677 -0.01027 -3.14131 3.11174 -0.03637 0.00711 -3.14101 0.00150 -3.14112 -3.13869 0.00187 0.00779 -3.13544 3.13865 -0.00458 0.00456 -3.13845 -3.13992 0.00026 -0.00145 3.14018 -3.13640 0.00522 -0.00224 3.14023 3.14039 -0.00033 -0.00205 3.13977 3.14118 -0.00019 -0.00078 3.13994 -3.14096 -0.00025 -0.00111 3.14025 3.14045 -0.00138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000002 0.026302 0.005481 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.374277e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 5 9 8 9 4 11 32 5 6 24 8 25 7 26 27 10 28 29 30 31 12 13 11 33 34 35 36 14 16 15 17 18 37 19 38 20 39 21 40 22 41 23 42 22 43 23 44 45 46 1.5005 1.4921 1.4769 1.4813 1.4785 1.4781 1.0288 1.5354 1.5493 1.122 1.5507 1.1058 1.5477 1.1084 1.1079 1.5475 1.1066 1.1101 1.0999 1.1088 1.5259 1.5345 1.5438 1.107 1.107 1.1213 1.1056 1.4135 1.4176 1.417 1.4153 1.4144 1.0948 1.4126 1.0953 1.4092 1.0941 1.4133 1.0951 1.4121 1.0958 1.4149 1.0959 1.4162 1.0958 1.4144 1.0959 1.096 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 8 4 4 11 3 3 3 5 5 6 1 1 1 4 4 8 4 4 4 7 7 26 6 6 6 10 10 28 2 2 2 5 5 30 1 1 1 2 2 12 7 7 7 11 11 33 3 3 3 10 10 35 9 9 14 9 9 15 12 12 18 13 13 19 12 12 20 13 13 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 9 9 11 32 32 5 6 24 6 24 24 4 8 25 8 25 25 7 26 27 26 27 27 10 28 29 28 29 29 5 30 31 30 31 31 2 12 13 12 13 13 11 33 34 33 34 34 10 35 36 35 36 36 14 16 16 15 17 17 18 37 37 19 38 38 20 39 39 21 40 40 22 41 41 23 42 42 22 43 43 23 44 44 20 45 45 21 46 46 107.9837 104.5664 113.7765 110.8852 113.4289 108.6835 109.0692 111.943 111.3603 107.807 107.9978 110.2393 104.047 105.914 114.4948 109.2599 112.4297 110.6537 108.5365 110.086 109.5168 109.9901 108.001 110.8515 110.1469 109.1471 110.532 109.202 106.8633 104.3455 106.7638 110.2692 113.8643 111.0803 110.2473 103.8381 108.4405 110.5248 107.9123 110.3016 115.179 110.2268 110.5176 109.6022 109.8537 108.6674 107.92 109.6351 112.4513 108.5874 108.3488 110.2857 107.5103 122.3896 118.1802 119.4258 119.6398 120.9285 119.3985 120.2081 119.9939 119.7979 120.2858 118.9959 120.7155 120.3979 118.9287 120.6731 120.338 118.9278 120.7333 120.2162 119.7352 120.0485 120.1763 119.8169 120.0068 120.0741 119.9349 119.991 120.1457 119.7958 120.0584 119.6771 120.1656 120.1573 119.6536 120.1619 120.1845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 9 9 9 5 5 5 9 9 9 8 8 8 11 11 11 32 32 32 4 4 4 32 32 32 3 3 3 6 6 6 24 24 24 3 3 3 5 5 5 24 24 24 1 1 1 4 4 4 25 25 25 4 4 4 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 1 1 2 2 13 13 1 1 2 2 12 12 7 7 7 33 33 33 34 34 34 9 9 16 16 9 9 14 14 9 9 17 17 9 9 15 15 12 12 37 37 13 13 38 38 12 12 39 39 13 13 40 40 14 14 41 41 15 15 42 42 16 16 43 43 17 17 44 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 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 21 21 21 5 5 5 9 9 9 8 8 8 9 9 9 4 4 4 4 4 4 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 4 8 25 2 12 13 5 30 31 1 12 13 5 6 24 5 6 24 10 35 36 10 35 36 1 8 25 1 8 25 1 8 25 7 26 27 7 26 27 7 26 27 2 30 31 2 30 31 2 30 31 10 28 29 10 28 29 10 28 29 11 33 34 11 33 34 11 33 34 14 16 14 16 14 16 15 17 15 17 15 17 3 35 36 3 35 36 3 35 36 18 37 18 37 20 39 20 39 19 38 19 38 21 40 21 40 22 41 22 41 23 42 23 42 22 43 22 43 23 44 23 44 20 45 20 45 21 46 21 46 18 45 18 45 19 46 19 -120.6401 2.5738 121.2803 -25.0456 -139.6302 93.234 -36.9802 -157.8551 82.3739 38.5575 153.5179 -79.876 178.2008 -60.2176 59.2359 48.9181 170.4997 -70.0467 60.6697 -59.9324 -178.7767 -171.3438 68.0541 -50.7902 -58.3111 -175.2002 57.6903 -178.4818 64.6291 -62.4804 63.2185 -53.6706 179.2199 55.6767 -64.5191 177.4686 175.6193 55.4236 -62.5887 -66.1956 173.6087 55.5964 20.9383 136.958 -97.8654 141.3274 -102.6529 22.5237 -93.2073 22.8125 147.9891 -54.2793 -176.9298 66.0393 65.3286 -57.3219 -174.3529 -176.1276 61.2219 -55.809 54.167 175.7912 -65.3916 176.5937 -61.7821 57.0351 -66.119 55.5053 174.3224 -119.4589 59.7736 128.656 -52.1115 4.9538 -175.8136 -151.6996 30.4096 -37.4441 144.6651 84.9866 -92.9042 -55.9255 67.1349 -175.4426 -177.9431 -54.8826 62.5399 64.1985 -172.741 -55.3186 179.3524 -0.7333 0.1291 -179.9566 -179.5658 0.6285 -0.3098 179.8844 -178.5062 2.1007 -0.5829 -179.976 178.2983 -2.0682 0.4025 -179.9641 0.0909 -179.9731 -179.8235 0.1125 0.4433 -179.6479 179.826 -0.2652 0.2701 -179.8112 -179.9275 -0.0089 -0.0818 179.9218 -179.7085 0.295 -0.132 179.9139 179.9322 -0.0219 -0.118 179.8956 179.9733 -0.0131 -0.048 179.9061 -179.9666 -0.0125 -0.0623 179.9241 179.9341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:22,23,18,20,19,21,7,10,14,16,15,17,6,11,8,12,13,4,5,9,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.3,17.3/rA:46OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s6;s2s5;s1s2;s7;s3s10;s9;s9;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s4;s5;s6;s6;s7;s7;s8;s8;s3;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334135 0.000000 2.826079 4.677399 0.000000 2.429942 3.670997 1.468280 0.000000 1.428205 2.290820 2.440553 1.527518 0.000000 3.780085 4.417436 2.471831 1.534973 2.516708 0.000000 4.954434 5.854456 2.917350 2.526206 3.874944 1.526220 0.000000 2.290843 1.426398 3.801556 2.542861 1.503413 3.083793 4.498796 0.000000 1.447763 1.447861 4.242729 3.622818 2.293928 4.769626 6.090341 2.292577 0.000000 5.126307 6.528524 2.471370 2.906618 4.308408 2.507640 1.524781 5.317192 6.453131 0.000000 4.184754 5.985631 1.463135 2.425346 3.761374 2.898646 2.518456 4.960591 5.604922 1.526694 0.000000 2.432421 2.431608 4.993504 4.663989 3.254640 5.739779 7.100045 3.479570 1.527857 7.297033 6.433507 0.000000 2.430392 2.432527 5.114687 4.509029 3.478764 5.767562 6.941549 3.250961 1.527970 7.311671 6.317986 2.518647 0.000000 2.805191 3.674698 4.892904 4.980712 3.793919 6.158730 7.382155 4.464512 2.535074 7.288425 6.284881 1.396729 3.347255 0.000000 3.673878 2.805831 6.334027 5.530121 4.463805 6.619842 7.831926 3.790374 2.535130 8.388752 7.504947 3.347153 1.396640 4.397204 0.000000 3.675834 2.804876 6.191185 5.714405 4.209926 6.584365 8.036339 4.075762 2.535234 8.369919 7.646577 1.396606 3.347614 2.416042 3.674362 0.000000 2.802793 3.675561 5.072303 4.767978 4.073758 6.196393 7.158781 4.205528 2.535341 7.309771 6.111568 3.347665 1.396682 3.674474 2.416054 4.397939 0.000000 4.169980 4.797948 6.025058 6.222156 5.029096 7.298548 8.525564 5.676190 3.819697 8.351296 7.391603 2.419102 4.571300 1.394856 5.452494 2.789804 4.888459 0.000000 4.796745 4.170427 7.321261 6.572118 5.674628 7.710568 8.803210 5.024767 3.819774 9.337612 8.373630 4.571276 2.419037 5.452580 1.394873 4.888431 2.789798 6.443719 0.000000 4.798996 4.169362 7.119651 6.823506 5.349763 7.660958 9.097741 5.375682 3.819735 9.309965 8.579255 2.418942 4.571568 2.789677 4.888324 1.394828 5.453186 2.415961 5.973997 0.000000 4.167321 4.798769 6.261715 5.945035 5.373127 7.350153 8.210036 5.344760 3.819813 8.381662 7.151557 4.571582 2.418932 4.888441 2.789620 5.453134 1.394826 5.974013 2.415870 6.444321 0.000000 4.996931 4.996064 7.048075 7.042115 5.692521 7.978014 9.317789 6.058246 4.321126 9.301650 8.466829 2.793269 5.073921 2.415918 5.657774 2.416063 5.658181 1.394793 6.670925 1.394943 6.671240 0.000000 4.994231 4.996886 7.290011 6.750706 6.055784 8.034450 8.973722 5.687408 4.321075 9.334349 8.217472 5.073796 2.793105 5.657769 2.415793 5.658029 2.415952 6.670832 1.394684 6.671131 1.394826 7.123724 0.000000 2.678084 3.863195 2.087097 1.098800 2.149066 2.168691 2.796111 2.744632 3.777876 3.281092 2.661642 5.043296 4.303100 5.437106 5.243960 6.131092 4.412385 6.766382 6.115980 7.335558 5.419834 7.609729 6.192083 0.000000 2.043434 2.663334 2.725560 2.180783 1.098487 2.777076 4.176602 2.150221 2.718351 4.488901 4.092654 3.178769 4.138077 3.585096 5.111550 3.985916 4.805527 4.622008 6.406750 4.939216 6.165282 5.209055 6.854650 3.074511 0.000000 4.053813 4.594120 2.774211 2.173294 2.727290 1.097959 2.153198 3.407016 4.979396 2.816632 3.342278 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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 1.13229 0.85934 0.93425 0.94393 0.95924 1.35269 1.13663 0.17274 0.45084 0.35828 1.13231 0.85935 0.93903 0.92270 1.03960 1.36068 1.04438 0.24318 0.45858 0.26229 1.15935 0.83093 0.83292 0.79511 0.92859 1.21131 0.91514 0.08050 0.44476 0.09960 1.17431 0.81401 0.73141 0.56597 0.88158 0.90980 0.82351 0.04429 0.13390 0.01581 1.17435 0.81389 0.74791 0.54320 0.83742 0.95650 0.80019 0.04726 0.17549 0.03339 1.17423 0.81419 0.72439 0.60768 0.87007 0.92303 0.89332 0.05386 0.20735 0.17610 1.17424 0.81422 0.72343 0.61266 0.88276 0.91266 0.88511 0.13319 0.19047 0.11019 1.17430 0.81406 0.74837 0.59571 0.71916 0.96544 0.95623 0.06434 0.16898 0.17979 1.17450 0.81353 0.74647 0.64419 0.81186 0.95765 0.71110 0.00091 0.07019 0.05212 1.17425 0.81425 0.72658 0.59109 0.89453 0.92102 0.86670 0.12227 0.18544 0.06508 1.17428 0.81424 0.73294 0.61469 0.81907 0.91952 0.91687 0.06905 0.21367 0.17219 1.17435 0.81380 0.75761 0.37620 0.84654 0.84532 0.91975 0.03834 -0.05169 -0.13951 1.17435 0.81377 0.75707 0.38369 0.84033 0.85049 0.91983 0.05144 -0.06439 -0.14273 1.17434 0.81400 0.75249 0.53304 0.84650 0.87427 0.91594 0.18767 0.11159 0.16361 1.17434 0.81400 0.75212 0.53624 0.82325 0.88121 0.93242 0.14590 0.10266 0.22280 1.17434 0.81400 0.75238 0.53743 0.83139 0.87481 0.93053 0.13386 0.11509 0.21960 1.17434 0.81399 0.75215 0.53525 0.83736 0.88239 0.91732 0.20348 0.10834 0.16057 1.17437 0.81410 0.75518 0.50787 0.83132 0.87290 0.92292 0.11421 0.09692 0.14262 1.17437 0.81410 0.75497 0.50914 0.83121 0.88009 0.91567 0.20658 0.08727 0.05986 1.17437 0.81410 0.75499 0.50774 0.84011 0.87226 0.91461 0.19895 0.09016 0.06252 1.17437 0.81410 0.75477 0.50861 0.82358 0.87932 0.92412 0.12842 0.08138 0.14453 1.17438 0.81413 0.75586 0.52146 0.83865 0.88152 0.90454 0.17052 0.17945 0.00633 1.17438 0.81413 0.75578 0.52094 0.82957 0.88952 0.90584 0.17563 0.17588 0.00528 0.52140 0.25930 0.51953 0.21718 0.51538 0.26504 0.52094 0.26700 0.51994 0.25894 0.51858 0.28107 0.51888 0.23615 0.51983 0.27001 0.51057 0.22116 0.51844 0.28625 0.51597 0.27249 0.52210 0.29904 0.52129 0.25856 0.51796 0.23130 0.51761 0.22401 0.51803 0.22699 0.51857 0.23196 0.52085 0.24972 0.52083 0.24929 0.52091 0.25016 0.52094 0.25025 0.52089 0.24779 0.52086 0.24743 1.5136 -1.0639 -0.2455 1.8663 -127.5629 -132.0768 -126.8947 -3.0411 -0.0766 -0.9770 1.2819 -3.2320 1.9501 -3.0411 -0.0766 -0.9770 -9.2773 -1.2561 12.3875 -61.3088 -4.2334 -23.9007 -14.6984 -0.8051 11.6891 -5.9229 -6983.5947 -2901.9870 -1136.7788 -20.3783 79.2688 11.7133 -2.1201 -0.9103 1.8264 -1513.9398 -1324.5232 -644.3512 -17.0279 -34.3913 2.5908 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:22,23,18,20,19,21,7,10,14,16,15,17,6,11,8,12,13,4,5,9,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.3,17.3/rA:46OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s6;s2s5;s1s2;s7;s3s10;s9;s9;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s4;s5;s6;s6;s7;s7;s8;s8;s3;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340469 0.000000 2.874561 4.728803 0.000000 2.490540 3.693209 1.478467 0.000000 1.500498 2.391806 2.448985 1.535360 0.000000 3.870769 4.534791 2.466332 1.549270 2.547618 0.000000 5.035328 5.942598 2.900833 2.546960 3.913711 1.547674 0.000000 2.405336 1.476897 3.863195 2.595424 1.550687 3.138482 4.578758 0.000000 1.492113 1.481257 4.228673 3.519231 2.420828 4.767520 5.995791 2.340032 0.000000 5.204178 6.632213 2.470171 2.956503 4.355130 2.548574 1.547541 5.415903 6.409975 0.000000 4.238032 6.032396 1.478137 2.476472 3.803112 2.943724 2.535772 5.063830 5.497851 1.543785 0.000000 2.448537 2.431662 5.298287 4.849769 3.636569 6.131799 7.382008 3.641248 1.525940 7.644489 6.617440 0.000000 2.487276 2.475072 4.592837 3.806755 3.248145 5.061291 6.038985 3.013290 1.534473 6.531398 5.572119 2.583695 0.000000 3.560976 3.607384 6.267372 5.906762 4.871077 7.276212 8.413628 4.848091 2.576272 8.619613 7.461388 1.413477 2.944517 0.000000 3.756155 2.878869 5.798282 4.801742 4.245196 5.817703 6.790094 3.513932 2.552059 7.507307 6.702569 3.383268 1.416971 3.518661 0.000000 2.983128 2.900409 5.685996 5.344498 3.948333 6.486211 7.839740 4.042941 2.526084 8.041607 7.109641 1.417580 3.881152 2.444645 4.644789 0.000000 2.873467 3.723016 4.256878 3.797947 3.724054 5.170769 5.839083 3.942854 2.567099 6.100539 4.960442 3.467742 1.415279 3.580447 2.445333 4.764315 0.000000 4.714993 4.749957 7.393624 7.155734 6.043714 8.522346 9.689904 6.062524 3.868156 9.810630 8.614146 2.451565 4.358108 1.414385 4.834064 2.821595 4.921562 0.000000 4.900668 4.255116 6.560071 5.605965 5.355652 6.559041 7.293187 4.687068 3.855052 8.027086 7.226347 4.640813 2.454037 4.501772 1.412640 5.970515 2.824176 5.745309 0.000000 4.293376 4.233973 6.905928 6.696248 5.325013 7.855132 9.192752 5.435980 3.832253 9.304504 8.309619 2.452982 5.035865 2.825139 5.702952 1.409226 5.837862 2.445436 6.953189 0.000000 4.263126 4.867481 5.249620 4.777124 4.954925 5.995900 6.420562 5.019007 3.865691 6.732781 5.650556 4.702257 2.453764 4.548608 2.824741 6.063676 1.413280 5.817093 2.445931 7.063389 0.000000 5.015210 5.005786 7.677166 7.499618 6.236716 8.779904 10.041839 6.311011 4.361435 10.122934 8.998202 2.836237 5.231701 2.450487 5.785101 2.447840 5.906549 1.412119 6.861086 1.416239 6.962184 0.000000 5.108628 5.085058 6.328943 5.599857 5.657103 6.643012 7.127465 5.333127 4.372525 7.679347 6.765260 5.187877 2.838452 4.945161 2.450863 6.580401 2.450642 6.187137 1.414865 7.555856 1.414404 7.390986 0.000000 2.741580 3.746335 2.164393 1.122024 2.161000 2.175635 2.819779 2.775592 3.430640 3.374033 2.773302 4.865268 3.249106 5.735711 4.134143 5.630286 3.066722 7.074196 4.731429 6.985980 3.837165 7.619568 4.608858 0.000000 2.093866 2.953740 2.668894 2.168006 1.105823 2.802323 4.197380 2.221717 3.136852 4.483935 4.073206 4.044403 4.221712 5.377003 5.223227 3.969027 4.716061 6.388114 6.402488 5.255475 5.997896 6.342046 6.738225 3.081129 0.000000 4.125396 4.793180 2.734964 2.172678 2.738474 1.108372 2.184022 3.443363 5.136854 2.831353 3.357402 6.356714 5.710578 7.606647 6.525937 6.469384 5.925244 8.754604 7.405998 7.783496 6.885542 8.836505 7.571453 3.086562 2.534184 0.000000 4.205112 4.282567 3.429538 2.192392 2.819992 1.107884 2.189757 2.814554 4.784825 3.509515 3.940658 6.213214 4.983770 7.353995 5.485263 6.616432 5.295551 8.636457 6.194939 8.013641 6.031028 8.929265 6.447780 2.479681 3.207931 1.793000 0.000000 5.974317 6.667674 3.898388 3.509383 4.726882 2.190811 1.106606 5.232768 6.893294 2.195615 3.502478 8.286109 6.981818 9.373190 7.634004 8.665161 6.871942 10.644278 8.128809 10.022865 7.421277 10.940528 8.033206 3.829209 4.881567 2.506912 2.539029 0.000000 5.235409 6.051527 3.333837 2.830086 4.259877 2.180484 1.110054 4.748984 6.024120 2.181079 2.820029 7.474415 5.784743 8.379648 6.415803 8.115790 5.467501 9.715819 6.719711 9.485814 5.824697 10.215704 6.448052 2.644276 4.785190 3.095026 2.490578 1.780305 0.000000 3.292420 2.080430 4.490724 3.241678 2.234866 3.333169 4.839326 1.099939 3.264374 5.785119 5.674725 4.364231 4.055154 5.640530 4.391439 4.482380 5.040190 6.748588 5.561971 5.810886 6.089650 6.824568 6.316309 3.610097 2.450714 3.381804 2.849252 5.292357 5.149638 0.000000 2.992414 2.131955 4.072684 2.653252 2.207006 3.074641 4.310706 1.108785 2.780319 5.325879 5.038159 4.227283 2.858003 5.241396 3.106238 4.888331 3.674763 6.556945 4.046675 6.273955 4.500684 6.999395 4.660796 2.425092 3.087432 3.684878 2.532216 4.960979 4.239031 1.812017 0.000000 2.425111 4.600098 1.028753 2.080539 2.581426 3.372388 3.890148 4.043168 3.818016 3.392262 2.110086 4.693488 4.215264 5.550005 5.541954 5.119024 3.777882 6.610154 6.328448 6.251649 4.860391 6.920550 6.045926 2.540116 2.846645 3.626529 4.232754 4.913824 4.197890 4.799198 4.337974 0.000000 6.188384 7.636694 3.429108 3.952575 5.407378 3.512842 2.195737 6.418185 7.361882 1.107014 2.183934 8.609097 7.341381 9.510598 8.276834 9.071279 6.773404 10.714469 8.655464 10.324183 7.234119 11.088815 8.177959 4.182670 5.585229 3.850779 4.356149 2.555826 2.497149 6.805747 6.222571 4.253059 0.000000 5.447545 6.889893 2.739026 3.369374 4.533263 2.832546 2.184021 5.677372 6.751788 1.107046 2.168608 7.886886 7.101366 8.955033 8.131809 8.092578 6.786908 10.066946 8.788169 9.305887 7.563708 10.229278 8.534461 4.059565 4.386578 2.665381 3.848772 2.511565 3.095020 5.900999 5.775358 3.646162 1.790303 0.000000 4.463551 6.168047 2.169858 2.786002 4.178651 3.375387 2.820308 5.260687 5.530915 2.174992 1.121342 6.710824 5.294485 7.402201 6.338335 7.407002 4.489391 8.617335 6.659075 8.619647 4.934361 9.169695 6.038680 2.611923 4.696100 4.060213 4.185354 3.832331 2.645699 5.995795 5.026774 2.568072 2.471301 3.084640 0.000000 4.785556 6.795364 2.109265 3.413518 4.557764 3.937165 3.499752 5.941525 6.131570 2.188393 1.105579 7.082004 6.277264 7.861284 7.498455 7.494038 5.562574 8.908361 8.027648 8.585026 6.259603 9.240504 7.481276 3.768269 4.682155 4.164563 4.981059 4.351532 3.838198 6.553251 6.018087 2.398801 2.543181 2.478417 1.796031 0.000000 3.844356 3.928008 6.354140 5.948604 5.125818 7.342591 8.357645 5.049367 2.798975 8.597660 7.406349 2.177975 2.553014 1.094767 2.980804 3.438842 2.983267 2.176684 3.700372 3.919897 3.700234 3.440079 4.014993 5.575214 5.810013 7.821395 7.383486 9.346652 8.181363 5.949658 5.215549 5.651528 9.411972 9.060495 7.183082 7.845658 0.000000 4.089411 2.556811 6.334245 5.227418 4.434911 6.098639 7.222096 3.402173 2.733028 8.048083 7.356181 3.396243 2.170716 3.661838 1.095260 4.458197 3.432780 4.853312 2.185338 5.475293 3.919937 5.644965 3.447611 4.713387 5.297312 6.697331 5.642211 7.979284 6.939494 4.071496 3.124884 6.133539 8.883234 8.584304 7.105549 8.183306 3.360766 0.000000 2.817636 2.672398 5.275880 4.893049 3.415494 5.862021 7.279535 3.552781 2.695465 7.519059 6.745714 2.169578 4.208880 3.430259 5.004158 1.094100 5.124606 3.915628 6.387486 2.180842 6.482614 3.443968 7.025441 5.359343 3.202349 5.703296 5.997072 8.022648 7.673682 3.797820 4.544342 4.858192 8.588929 7.464811 7.172909 7.162694 4.335382 4.756997 0.000000 2.522653 4.049569 3.562701 3.471372 3.509737 4.961568 5.559618 4.151692 2.757282 5.558528 4.260980 3.542934 2.168346 3.765273 3.432461 4.675285 1.095128 5.005426 3.919232 5.720470 2.185993 5.862279 3.447400 2.935189 4.374877 5.623314 5.312350 6.641814 5.312285 5.235290 4.073174 2.919177 6.234817 6.179410 3.880773 4.713659 3.363576 4.328013 4.978144 0.000000 5.628120 5.686128 8.221213 8.015448 6.994349 9.420435 10.522496 6.996150 4.750395 10.618149 9.360922 3.441775 4.977914 2.176827 5.322132 3.917347 5.391133 1.095758 6.019516 3.440072 6.078025 2.178159 6.369619 7.836629 7.403202 9.716304 9.528956 11.505331 10.473982 7.726457 7.393782 7.398574 11.473816 10.931830 9.274714 9.623100 2.501911 5.408406 5.011361 5.526912 0.000000 5.865841 4.901045 7.548707 6.503992 6.221080 7.321978 8.054749 5.359796 4.727310 8.903832 8.199011 5.431639 3.445078 5.238090 2.176276 6.703464 3.920096 6.379525 1.095925 7.625323 3.440151 7.488264 2.180321 5.630997 7.247846 8.171471 6.830553 8.812925 7.440552 6.110689 4.664982 7.371269 9.511738 9.674857 7.617430 9.040658 4.454461 2.517021 7.120430 5.015134 6.580500 0.000000 4.994367 4.910057 7.431296 7.277763 5.867017 8.328196 9.699558 6.013648 4.700034 9.777157 8.860289 3.444673 6.009651 3.920940 6.679673 2.174373 6.827231 3.439071 7.969984 1.095804 8.093349 2.181288 8.604249 7.696835 5.602559 8.117592 8.509184 10.468682 10.094588 6.228007 6.945603 6.824247 10.821407 9.661304 9.280705 9.087803 5.015700 6.378580 2.514207 6.648461 4.346839 8.621926 0.000000 4.900710 5.826311 5.428915 5.196765 5.599584 6.407010 6.604318 5.869764 4.742054 6.732571 5.581937 5.523699 3.444287 5.308219 3.920639 6.849392 2.176609 6.492663 3.440556 7.801986 1.095907 7.650884 2.180446 4.253378 6.603720 7.318167 6.565233 7.623871 5.951173 6.947648 5.353802 5.013405 7.094917 7.616940 4.742085 6.068989 4.452973 5.015819 7.270712 2.517528 6.673878 4.348037 8.822552 0.000000 6.071860 6.063447 8.670775 8.555891 7.289016 9.831577 11.093347 7.376098 5.457378 11.126879 9.982505 3.932254 6.298926 3.444120 6.803174 3.441197 6.930464 2.179628 7.826098 2.183251 7.935153 1.096017 8.345146 8.698166 7.331948 9.846731 9.996858 11.988834 11.287766 7.843663 8.082530 7.886979 12.089444 11.196189 10.172899 10.164623 4.345333 6.635343 4.351701 6.863457 2.511550 8.405073 2.514605 8.583379 0.000000 6.172161 6.146942 7.188779 6.493951 6.677547 7.454682 7.786245 6.342033 5.468426 8.340514 7.466681 6.248642 3.934383 5.905156 3.444167 7.649983 3.444292 7.074910 2.181992 8.582826 2.181818 8.335307 1.095932 5.446865 7.768920 8.435878 7.233898 8.655344 7.000148 7.297354 5.590911 6.936281 8.728280 9.261814 6.634891 8.164917 4.914187 4.355143 8.117147 4.355473 7.141411 2.513586 9.643433 2.514344 9.248885 0.000000 0.3785202 0.1748967 0.1426621 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= 270 270 270 270 270 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 86457 LenC2= 14995 LenP2D= 47075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 9.06D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 268 269 270 270 270 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -979.399346009508 -979.541255307193 -0.141909297686 -979.767738112468 -0.226482805274 -979.771959803129 -0.004221690661 -979.783651977195 -0.011692174066 -979.785100588430 -0.001448611235 -979.785144545193 -0.000043956763 -979.785150077002 -0.000005531809 -979.785174125762 -0.000024048760 -979.785174589260 -0.000000463498 -979.785174578868 0.000000010392 -979.785174746495 -0.000000167627 -979.785174756561 -0.000000010066 -979.785174756897 -0.000000000336 -979.785174756929 -0.000000000032 -979.785174756994 -0.000000000065 -979.785174757 16 9.762000356677e+02 -6.143890541374e+03 2.256873663702e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510513. IVT= 251034 IEndB= 251034 NGot= 4160749568 MDV= 3429865884 LenX= 3429865884 LenY= 3429789267 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.95512660e-01 -4.18555502e-01 -9.65898557e-02 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 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 -0.006781200 -0.013873595 0.025570623 -0.022867019 0.012271808 -0.016071482 0.003103952 0.011943045 -0.000492210 -0.006903767 0.010339048 0.000289601 0.031723090 0.007967956 -0.004230545 0.000173127 -0.001016808 -0.002564514 0.001606684 -0.000379662 -0.001240757 0.014692875 -0.009673332 -0.017911553 -0.030433037 -0.001118064 0.013860543 0.004002447 0.000342815 0.002028299 0.004463976 0.006224885 0.005786862 0.009137442 -0.008561344 -0.007435003 0.011346125 0.009361891 -0.001475280 0.004477907 -0.002916344 0.010996194 -0.005104285 0.002687986 -0.010974467 -0.005534170 -0.002511209 -0.010615888 0.003691401 0.002128374 0.011019578 -0.000003509 0.003898419 0.007923602 -0.005617394 -0.004098886 -0.005542153 -0.005892238 0.003517548 -0.005878644 0.000573944 -0.003566436 0.008453296 -0.007325194 0.011566148 0.003002341 -0.006805934 -0.012110126 0.003109151 -0.002138862 -0.015106727 -0.006622080 0.006378859 0.007372637 -0.002779005 -0.002139589 0.006623689 0.001446687 -0.004002307 -0.003365209 -0.006060170 0.005003544 0.001161151 -0.004954059 0.000392771 -0.007987481 -0.000230414 -0.001345504 0.003411972 -0.005012297 0.007960752 -0.009196804 0.001572204 -0.009561921 0.003122708 0.004287722 0.005955512 -0.002610978 0.003993521 -0.001053303 0.006559834 0.000922294 0.004767073 -0.015649894 0.000570908 0.000540176 0.002755874 0.006627940 0.005496037 -0.004006092 0.000773259 0.003058513 0.004473214 -0.004406219 0.003364592 -0.004081408 -0.004414249 0.005135961 0.004392385 0.000861523 0.000700431 0.002668616 0.005996820 -0.003816089 -0.002693189 -0.004642463 -0.003965246 0.002451862 -0.004744247 0.000737361 -0.002564476 0.006091968 -0.003749223 0.005723599 0.001498302 -0.003444762 -0.005879404 0.001614459 0.031723090 0.007913496 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -979.804324190494 -979.804602272038 -0.000278081544 -979.804602178456 0.000000093582 -979.804495004406 0.000107174050 -979.804494358746 0.000000645661 -979.804495771085 -0.000001412340 -979.804495876358 -0.000000105273 -979.804495883710 -0.000000007352 -979.804495884458 -0.000000000748 -979.804495884533 -0.000000000075 -979.804495884509 0.000000000024 -979.804495885 11 9.747578099385e+02 -6.138444661263e+03 2.255093414145e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510513. IVT= 251034 IEndB= 251034 NGot= 4160749568 MDV= 3429865884 LenX= 3429865884 LenY= 3429789267 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.774782 -18.767054 -13.970454 -10.009284 -9.951526 -9.949391 -9.924926 -9.915619 -9.912363 -9.911576 -9.910815 -9.910078 -9.909870 -9.907299 -9.906822 -9.904375 -9.902675 -9.902238 -9.902052 -9.900296 -9.892645 -9.891461 -9.886179 -0.984213 -0.895545 -0.823123 -0.783512 -0.772890 -0.727226 -0.706511 -0.692535 -0.676971 -0.675905 -0.669537 -0.650917 -0.592541 -0.581861 -0.563351 -0.548683 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0.17867 0.01196 0.16388 1.17443 0.81415 0.75653 0.53292 0.88041 0.91227 0.80586 0.12585 0.07759 0.15583 1.17443 0.81416 0.75547 0.54075 0.80144 0.91735 0.88144 0.16551 0.14305 0.04581 0.51224 0.27746 0.51591 0.23719 0.51137 0.28317 0.51596 0.28229 0.51533 0.26952 0.51297 0.29245 0.51546 0.24556 0.51340 0.27662 0.50178 0.21949 0.51396 0.29677 0.51201 0.28177 0.51209 0.31684 0.51675 0.27101 0.51460 0.23296 0.51235 0.21754 0.51445 0.23489 0.51258 0.23038 0.51619 0.25846 0.51583 0.25625 0.51619 0.25946 0.51600 0.25585 0.51609 0.25641 0.51578 0.25567 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 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 -0.288414 -0.254355 -0.333103 -0.045449 -0.151029 -0.414684 -0.420016 -0.365456 -0.011454 -0.351515 -0.419376 0.436704 0.325755 -0.395524 -0.366789 -0.333867 -0.366183 -0.242119 -0.231756 -0.237645 -0.231166 -0.235855 -0.239412 0.210300 0.246904 0.205466 0.201750 0.215146 0.194579 0.238982 0.209977 0.278732 0.189267 0.206225 0.171072 0.212242 0.252433 0.270112 0.250662 0.257034 0.225355 0.227923 0.224351 0.228146 0.227497 0.228553 0.00000 3.06136483e-01 -7.43447094e-01 4.92512019e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7781 -1.8897 0.1252 2.0474 -129.9388 -127.9849 -131.5555 -2.5868 -4.7205 -2.9257 -0.1124 1.8415 -1.7291 -2.5868 -4.7205 -2.9257 -62.3745 -27.0299 4.8566 -59.7233 -10.4533 14.2957 2.2794 -22.1361 -4.2662 -11.5444 -6569.3963 -2877.5623 -1110.2406 475.5034 44.1444 570.9267 41.2948 126.2519 119.8075 -1542.3781 -1280.6462 -701.0340 102.1614 39.2904 234.8949 0 -979.8044959 6.294E-9 3.71E-6 -0.08355,1.3691214,-1.2855715,-1.9232096,-3.5095705,-2.1751546 C01 [X(C20H23N1O2)] 0.3061365 -0.7434471 0.0492512 @ -0.000004010 -0.000004662 0.000002492 -0.000004519 -0.000003531 -0.000007609 0.000000450 0.000003577 -0.000000208 0.000001813 -0.000002558 0.000000222 -0.000002630 0.000001365 -0.000004462 0.000000729 0.000003269 0.000004679 0.000000136 0.000000382 -0.000000032 0.000005380 0.000002582 0.000002848 0.000008038 0.000006267 0.000004821 -0.000001497 -0.000003129 0.000002642 -0.000000482 -0.000007730 0.000000234 -0.000002753 0.000006104 -0.000002058 -0.000001727 -0.000000712 -0.000006933 0.000000969 -0.000001375 0.000001784 0.000000892 0.000002839 -0.000002090 0.000000402 0.000007008 0.000000020 -0.000002314 -0.000004038 0.000001437 0.000000711 -0.000002218 0.000001148 -0.000001513 -0.000000744 -0.000006049 -0.000002716 0.000000387 0.000009741 -0.000000590 -0.000000512 -0.000006111 0.000002937 0.000002875 0.000002412 -0.000002398 -0.000000767 -0.000009484 -0.000001467 0.000001076 -0.000000711 -0.000000443 0.000002113 0.000004533 0.000001002 0.000002095 0.000002419 0.000000607 0.000004031 0.000000262 0.000000615 0.000001487 0.000000564 -0.000000213 -0.000000183 -0.000002127 0.000000818 0.000006041 0.000001841 0.000000500 0.000004436 -0.000001885 -0.000001606 -0.000006532 0.000002831 -0.000000460 -0.000003012 0.000000518 0.000000414 -0.000001576 0.000003243 -0.000001003 -0.000003249 -0.000000013 -0.000000626 -0.000004433 0.000002074 0.000004801 -0.000003160 -0.000000995 0.000000523 0.000002315 -0.000005042 0.000005672 0.000004583 0.000014196 -0.000001045 -0.000004415 -0.000001348 -0.000001811 -0.000001412 0.000000479 -0.000000341 0.000002998 -0.000008288 0.000001701 0.000001351 0.000006642 -0.000002245 -0.000005473 -0.000006176 0.000000165 -0.000001429 0.000006891 -0.000000867 -0.000002333 -0.000009353 286.2194999999998 AuxInfo=1/0/N:22,23,18,20,19,21,7,10,14,16,15,17,6,11,8,12,13,4,5,9,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.3,17.3/rA:46OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s6;s2s5;s1s2;s7;s3s10;s9;s9;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s4;s5;s6;s6;s7;s7;s8;s8;s3;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000066270 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:22,23,18,20,19,21,7,10,14,16,15,17,6,11,8,12,13,4,5,9,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.3,17.3/rA:46OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s6;s2s5;s1s2;s7;s3s10;s9;s9;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s4;s5;s6;s6;s7;s7;s8;s8;s3;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28962.inp" -scrdir="/scratch/" chk=000066270-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 000066270 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 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 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 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 (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| 0.000278 0.000075 0.089350 0.025531 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.610249e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1928.7889557512 276 644 276 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:22,23,18,20,19,21,7,10,14,16,15,17,6,11,8,12,13,4,5,9,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.3,17.3/rA:46OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s6;s2s5;s1s2;s7;s3s10;s9;s9;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s4;s5;s6;s6;s7;s7;s8;s8;s3;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340469 0.000000 2.874561 4.728802 0.000000 2.490539 3.693209 1.478467 0.000000 1.500498 2.391807 2.448984 1.535359 0.000000 3.870769 4.534792 2.466332 1.549271 2.547618 0.000000 5.035327 5.942598 2.900833 2.546960 3.913711 1.547673 0.000000 2.405336 1.476898 3.863195 2.595423 1.550687 3.138482 4.578758 0.000000 1.492113 1.481256 4.228672 3.519230 2.420828 4.767520 5.995790 2.340032 0.000000 5.204177 6.632213 2.470171 2.956503 4.355129 2.548573 1.547540 5.415902 6.409974 0.000000 4.238032 6.032397 1.478137 2.476473 3.803112 2.943723 2.535772 5.063830 5.497852 1.543785 0.000000 2.448537 2.431661 5.298287 4.849768 3.636568 6.131799 7.382008 3.641248 1.525940 7.644488 6.617440 0.000000 2.487276 2.475071 4.592837 3.806755 3.248145 5.061292 6.038985 3.013290 1.534472 6.531398 5.572120 2.583694 0.000000 3.560976 3.607384 6.267372 5.906761 4.871076 7.276213 8.413628 4.848091 2.576273 8.619613 7.461388 1.413478 2.944517 0.000000 3.756155 2.878869 5.798282 4.801742 4.245196 5.817703 6.790094 3.513933 2.552058 7.507307 6.702569 3.383268 1.416971 3.518660 0.000000 2.983128 2.900409 5.685996 5.344498 3.948333 6.486211 7.839739 4.042941 2.526084 8.041606 7.109641 1.417580 3.881151 2.444645 4.644789 0.000000 2.873467 3.723016 4.256878 3.797947 3.724054 5.170769 5.839083 3.942854 2.567099 6.100539 4.960442 3.467742 1.415280 3.580447 2.445333 4.764315 0.000000 4.714993 4.749957 7.393624 7.155734 6.043714 8.522346 9.689904 6.062524 3.868157 9.810630 8.614146 2.451565 4.358107 1.414385 4.834064 2.821595 4.921563 0.000000 4.900668 4.255116 6.560072 5.605965 5.355653 6.559042 7.293187 4.687068 3.855053 8.027086 7.226348 4.640813 2.454038 4.501772 1.412641 5.970516 2.824176 5.745310 0.000000 4.293376 4.233973 6.905928 6.696248 5.325013 7.855132 9.192752 5.435980 3.832253 9.304503 8.309619 2.452983 5.035864 2.825139 5.702952 1.409225 5.837862 2.445436 6.953189 0.000000 4.263126 4.867482 5.249621 4.777125 4.954925 5.995900 6.420563 5.019008 3.865692 6.732781 5.650557 4.702257 2.453765 4.548608 2.824741 6.063676 1.413280 5.817093 2.445931 7.063389 0.000000 5.015211 5.005786 7.677166 7.499617 6.236716 8.779904 10.041839 6.311012 4.361435 10.122934 8.998203 2.836237 5.231701 2.450487 5.785101 2.447840 5.906550 1.412119 6.861086 1.416239 6.962184 0.000000 5.108628 5.085058 6.328944 5.599857 5.657104 6.643012 7.127466 5.333127 4.372525 7.679347 6.765260 5.187877 2.838453 4.945161 2.450863 6.580401 2.450641 6.187137 1.414865 7.555856 1.414404 7.390986 0.000000 2.741580 3.746335 2.164393 1.122024 2.161000 2.175635 2.819779 2.775592 3.430640 3.374032 2.773302 4.865268 3.249107 5.735712 4.134143 5.630286 3.066722 7.074197 4.731429 6.985980 3.837165 7.619569 4.608858 0.000000 2.093866 2.953740 2.668894 2.168005 1.105823 2.802323 4.197379 2.221717 3.136852 4.483934 4.073206 4.044403 4.221712 5.377003 5.223227 3.969027 4.716061 6.388114 6.402488 5.255475 5.997896 6.342046 6.738225 3.081129 0.000000 4.125396 4.793180 2.734963 2.172677 2.738474 1.108371 2.184022 3.443363 5.136853 2.831352 3.357402 6.356713 5.710578 7.606647 6.525937 6.469383 5.925243 8.754603 7.405998 7.783495 6.885542 8.836505 7.571453 3.086562 2.534184 0.000000 4.205112 4.282568 3.429537 2.192392 2.819992 1.107885 2.189756 2.814554 4.784824 3.509515 3.940659 6.213214 4.983771 7.353995 5.485263 6.616433 5.295551 8.636457 6.194940 8.013640 6.031028 8.929265 6.447780 2.479681 3.207930 1.792999 0.000000 5.974317 6.667674 3.898388 3.509384 4.726882 2.190811 1.106607 5.232768 6.893293 2.195615 3.502478 8.286108 6.981818 9.373190 7.634004 8.665161 6.871942 10.644278 8.128810 10.022865 7.421278 10.940529 8.033207 3.829209 4.881566 2.506912 2.539029 0.000000 5.235409 6.051528 3.333838 2.830087 4.259877 2.180484 1.110055 4.748984 6.024120 2.181079 2.820029 7.474415 5.784744 8.379648 6.415803 8.115790 5.467501 9.715820 6.719711 9.485814 5.824697 10.215705 6.448052 2.644276 4.785190 3.095027 2.490579 1.780306 0.000000 3.292420 2.080430 4.490724 3.241677 2.234866 3.333169 4.839326 1.099939 3.264374 5.785118 5.674725 4.364230 4.055153 5.640530 4.391439 4.482380 5.040190 6.748588 5.561971 5.810886 6.089650 6.824568 6.316309 3.610097 2.450714 3.381803 2.849252 5.292356 5.149638 0.000000 2.992414 2.131956 4.072683 2.653251 2.207006 3.074641 4.310706 1.108785 2.780319 5.325878 5.038159 4.227283 2.858004 5.241396 3.106239 4.888331 3.674763 6.556945 4.046676 6.273955 4.500684 6.999395 4.660797 2.425092 3.087431 3.684877 2.532216 4.960979 4.239031 1.812017 0.000000 2.425111 4.600097 1.028753 2.080539 2.581425 3.372387 3.890148 4.043168 3.818016 3.392261 2.110086 4.693488 4.215264 5.550006 5.541954 5.119024 3.777882 6.610155 6.328448 6.251649 4.860391 6.920551 6.045926 2.540116 2.846645 3.626528 4.232754 4.913824 4.197890 4.799197 4.337974 0.000000 6.188383 7.636694 3.429108 3.952575 5.407377 3.512841 2.195737 6.418185 7.361881 1.107014 2.183934 8.609096 7.341381 9.510598 8.276834 9.071279 6.773403 10.714469 8.655464 10.324183 7.234119 11.088815 8.177959 4.182669 5.585228 3.850778 4.356149 2.555826 2.497149 6.805746 6.222571 4.253059 0.000000 5.447545 6.889893 2.739027 3.369375 4.533263 2.832545 2.184021 5.677372 6.751789 1.107046 2.168608 7.886886 7.101366 8.955034 8.131809 8.092578 6.786908 10.066947 8.788169 9.305887 7.563708 10.229279 8.534461 4.059565 4.386578 2.665381 3.848772 2.511564 3.095020 5.900999 5.775358 3.646162 1.790303 0.000000 4.463550 6.168047 2.169858 2.786002 4.178651 3.375386 2.820307 5.260687 5.530914 2.174992 1.121341 6.710823 5.294486 7.402201 6.338335 7.407002 4.489392 8.617335 6.659076 8.619647 4.934362 9.169695 6.038680 2.611922 4.696099 4.060212 4.185354 3.832331 2.645699 5.995794 5.026774 2.568072 2.471300 3.084639 0.000000 4.785555 6.795364 2.109265 3.413518 4.557764 3.937165 3.499752 5.941525 6.131570 2.188393 1.105579 7.082004 6.277264 7.861284 7.498455 7.494038 5.562575 8.908361 8.027648 8.585026 6.259604 9.240504 7.481277 3.768269 4.682155 4.164562 4.981058 4.351532 3.838198 6.553251 6.018087 2.398801 2.543180 2.478417 1.796031 0.000000 3.844357 3.928008 6.354141 5.948604 5.125819 7.342592 8.357645 5.049368 2.798976 8.597660 7.406350 2.177975 2.553014 1.094767 2.980804 3.438842 2.983267 2.176684 3.700373 3.919898 3.700234 3.440080 4.014993 5.575215 5.810014 7.821395 7.383487 9.346653 8.181363 5.949658 5.215550 5.651528 9.411972 9.060496 7.183082 7.845658 0.000000 4.089412 2.556812 6.334245 5.227418 4.434912 6.098640 7.222096 3.402174 2.733029 8.048083 7.356182 3.396243 2.170717 3.661838 1.095261 4.458198 3.432780 4.853312 2.185338 5.475294 3.919938 5.644965 3.447612 4.713388 5.297313 6.697331 5.642212 7.979284 6.939495 4.071496 3.124884 6.133539 8.883234 8.584305 7.105550 8.183306 3.360766 0.000000 2.817637 2.672397 5.275880 4.893049 3.415494 5.862022 7.279535 3.552781 2.695465 7.519058 6.745715 2.169577 4.208879 3.430258 5.004158 1.094100 5.124606 3.915627 6.387486 2.180842 6.482614 3.443968 7.025441 5.359344 3.202350 5.703296 5.997073 8.022649 7.673682 3.797820 4.544342 4.858193 8.588929 7.464811 7.172909 7.162694 4.335381 4.756997 0.000000 2.522653 4.049569 3.562702 3.471373 3.509738 4.961568 5.559618 4.151693 2.757283 5.558529 4.260981 3.542933 2.168347 3.765273 3.432461 4.675285 1.095129 5.005426 3.919233 5.720470 2.185994 5.862280 3.447400 2.935190 4.374877 5.623314 5.312351 6.641815 5.312286 5.235290 4.073175 2.919178 6.234818 6.179411 3.880774 4.713660 3.363576 4.328014 4.978144 0.000000 5.628121 5.686128 8.221214 8.015448 6.994349 9.420435 10.522496 6.996151 4.750396 10.618149 9.360923 3.441775 4.977914 2.176827 5.322132 3.917347 5.391133 1.095759 6.019517 3.440073 6.078026 2.178159 6.369619 7.836630 7.403202 9.716304 9.528957 11.505332 10.473982 7.726458 7.393783 7.398575 11.473816 10.931831 9.274714 9.623101 2.501911 5.408407 5.011361 5.526912 0.000000 5.865841 4.901045 7.548708 6.503992 6.221080 7.321979 8.054749 5.359796 4.727310 8.903832 8.199012 5.431639 3.445079 5.238090 2.176276 6.703465 3.920096 6.379525 1.095925 7.625323 3.440151 7.488264 2.180321 5.630997 7.247846 8.171471 6.830553 8.812926 7.440552 6.110689 4.664983 7.371269 9.511738 9.674857 7.617430 9.040658 4.454461 2.517021 7.120430 5.015135 6.580501 0.000000 4.994367 4.910057 7.431296 7.277763 5.867017 8.328197 9.699558 6.013649 4.700035 9.777157 8.860289 3.444674 6.009651 3.920940 6.679673 2.174374 6.827231 3.439070 7.969985 1.095804 8.093350 2.181288 8.604249 7.696836 5.602559 8.117592 8.509184 10.468683 10.094589 6.228008 6.945604 6.824248 10.821407 9.661305 9.280705 9.087804 5.015701 6.378581 2.514207 6.648461 4.346839 8.621927 0.000000 4.900710 5.826311 5.428916 5.196766 5.599585 6.407010 6.604318 5.869765 4.742055 6.732571 5.581938 5.523699 3.444288 5.308219 3.920640 6.849392 2.176609 6.492663 3.440557 7.801986 1.095907 7.650884 2.180446 4.253379 6.603720 7.318167 6.565234 7.623872 5.951173 6.947648 5.353803 5.013405 7.094917 7.616941 4.742086 6.068990 4.452973 5.015820 7.270712 2.517528 6.673878 4.348038 8.822552 0.000000 6.071860 6.063446 8.670775 8.555891 7.289016 9.831577 11.093346 7.376098 5.457378 11.126878 9.982505 3.932254 6.298926 3.444120 6.803174 3.441197 6.930465 2.179628 7.826099 2.183252 7.935154 1.096017 8.345146 8.698167 7.331948 9.846731 9.996858 11.988834 11.287767 7.843663 8.082531 7.886980 12.089443 11.196190 10.172899 10.164623 4.345333 6.635343 4.351700 6.863457 2.511550 8.405073 2.514605 8.583380 0.000000 6.172161 6.146942 7.188779 6.493951 6.677547 7.454682 7.786245 6.342033 5.468426 8.340514 7.466681 6.248642 3.934383 5.905156 3.444167 7.649983 3.444292 7.074911 2.181992 8.582827 2.181818 8.335307 1.095932 5.446865 7.768920 8.435878 7.233899 8.655344 7.000148 7.297354 5.590911 6.936281 8.728280 9.261814 6.634892 8.164918 4.914187 4.355143 8.117147 4.355473 7.141412 2.513586 9.643433 2.514344 9.248885 0.000000 C20H23NO2 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 0 286.2194999999998 AuxInfo=1/0/N:22,23,18,20,19,21,7,10,14,16,15,17,6,11,8,12,13,4,5,9,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.3,17.3/rA:46OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s6;s2s5;s1s2;s7;s3s10;s9;s9;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s4;s5;s6;s6;s7;s7;s8;s8;s3;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3785202 0.1748967 0.1426621 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 86457 LenC2= 14995 LenP2D= 47075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 9.06D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 269 270 270 270 270 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -979.454795564257 -979.582855524552 -0.128059960294 -979.782470599962 -0.199615075410 -979.791239388441 -0.008768788479 -979.802639376613 -0.011399988172 -979.804381239107 -0.001741862495 -979.804454059077 -0.000072819969 -979.804460963097 -0.000006904020 -979.804440978355 0.000019984741 -979.804441310589 -0.000000332234 -979.804441314072 -0.000000003483 -979.804441502007 -0.000000187935 -979.804441508229 -0.000000006222 -979.804441508680 -0.000000000452 -979.804441508700 -0.000000000020 -979.804441508732 -0.000000000032 -979.804441509 16 9.747579706399e+02 -6.138444655991e+03 2.255093288091e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510421. IVT= 250942 IEndB= 250942 NGot= 939524096 MDV= 208640504 LenX= 208640504 LenY= 208563887 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741272971. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 3.80D+02 5.49D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 6.53D+01 1.66D+00. 138 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 3.33D-01 6.24D-02. 138 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 8.27D-05 7.40D-04. 84 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 1.74D-08 1.56D-05. 5 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 2.05D-12 9.69D-08. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 9.90D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 644 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.943 10.877 232.361 4.243 -8.212 177.109 364.707 13.191 435.628 1.395 -23.569 338.305 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5635.500S 2017-05-31T01:16:45.000+02:00 -18.77477 -18.76707 -13.97044 -10.00930 -9.95153 -9.94940 -9.92493 -9.91563 -9.91235 -9.91159 -9.91081 -9.91008 -9.90986 -9.90730 -9.90682 -9.90438 -9.90269 -9.90225 -9.90206 -9.90031 -9.89263 -9.89145 -9.88617 -0.98422 -0.89555 -0.82311 -0.78351 -0.77289 -0.72723 -0.70650 -0.69254 -0.67697 -0.67591 -0.66954 -0.65092 -0.59255 -0.58186 -0.56335 -0.54869 -0.54818 -0.53682 -0.52756 -0.50884 -0.49418 -0.47468 -0.46428 -0.45584 -0.43854 -0.42775 -0.42410 -0.40448 -0.40309 -0.39570 -0.39410 -0.39273 -0.37912 -0.37706 -0.37460 -0.37110 -0.36655 -0.36176 -0.35754 -0.34552 -0.33918 -0.32496 -0.31926 -0.31812 -0.30565 -0.30506 -0.30074 -0.29605 -0.29294 -0.28388 -0.28141 -0.27052 -0.26772 -0.23271 -0.23001 -0.22607 -0.22279 -0.21971 -0.20843 -0.16339 -0.04667 -0.04623 -0.04123 -0.02874 0.03745 0.06059 0.07498 0.08130 0.08869 0.09889 0.10364 0.10421 0.10814 0.11151 0.11733 0.12295 0.12984 0.13152 0.13516 0.13619 0.13771 0.14103 0.14852 0.14998 0.15303 0.15598 0.15938 0.16578 0.16904 0.17643 0.17933 0.18469 0.18652 0.19515 0.19935 0.20722 0.21135 0.21543 0.21768 0.22012 0.22323 0.22713 0.23559 0.24110 0.24920 0.26248 0.26448 0.26631 0.27061 0.27885 0.28190 0.28511 0.29217 0.29366 0.29898 0.30292 0.30829 0.31344 0.31586 0.32415 0.33579 0.34004 0.34777 0.35214 0.35424 0.35670 0.36209 0.36602 0.37042 0.37209 0.38100 0.38525 0.38564 0.38885 0.39793 0.39945 0.40909 0.41511 0.42043 0.42371 0.42828 0.43270 0.43773 0.44453 0.45196 0.46195 0.46922 0.47203 0.47559 0.47838 0.49034 0.50285 0.50513 0.51296 0.52276 0.53228 0.54493 0.56765 0.57410 0.58475 0.58814 0.59782 0.60923 0.62245 0.62556 0.64207 0.64333 0.65450 0.66243 0.67212 0.67956 0.68951 0.70444 0.72852 0.73698 0.74812 0.78592 0.79526 0.82592 0.84699 0.85018 0.86544 0.88121 0.90135 0.91723 0.92304 0.93658 0.94013 0.94534 0.95157 0.96287 0.97797 0.98217 0.99628 1.01843 1.02908 1.03987 1.04415 1.05954 1.07644 1.08881 1.10220 1.11446 1.11820 1.12569 1.13407 1.13636 1.16382 1.16704 1.17015 1.19556 1.19879 1.21289 1.21751 1.22755 1.26018 1.27586 1.28227 1.32022 1.34609 1.36596 1.36932 1.39460 1.42199 1.49296 1.50894 1.52985 1.58895 1.79615 1.86714 22.29249 22.40619 22.46340 22.53374 22.55435 22.55625 22.56335 22.57783 22.59136 22.61208 22.63487 22.65565 22.66645 22.67962 22.68609 22.68907 22.70190 22.72958 22.78218 22.78750 31.53881 41.56507 41.60626 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 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 -0.288346 -0.254367 -0.333041 -0.045610 -0.150976 -0.414194 -0.420287 -0.365408 -0.011722 -0.351269 -0.419422 0.436502 0.325973 -0.395423 -0.366728 -0.333838 -0.366183 -0.242144 -0.231756 -0.237625 -0.231173 -0.235789 -0.239366 0.210295 0.246858 0.205330 0.201691 0.215149 0.194585 0.238968 0.209993 0.278705 0.189240 0.206155 0.171057 0.212243 0.252428 0.270066 0.250646 0.257024 0.225362 0.227915 0.224338 0.228139 0.227478 0.228529 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 O O N C C C C C C C C C C C C C C C C C C C C -0.288346 -0.254367 -0.054336 0.164685 0.095882 -0.007173 -0.010554 0.083552 -0.011722 0.044126 -0.036122 0.436502 0.325973 -0.142995 -0.096662 -0.083192 -0.109160 -0.016782 -0.003841 -0.013288 -0.003034 -0.008311 -0.010837 0.00000 5.08473332e-01 6.21595210e-01 5.91550646e-02 2.43942980e+02 1.08771672e+01 2.32360753e+02 4.24275401e+00 -8.21168862e+00 1.77109311e+02 -14.6696 -7.0313 -0.8783 -0.0006 -0.0005 -0.0004 9.6102 19.2601 43.6636 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.2592 18.6691 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