Gaussian 09 GINC-KIMIK2159 CBGUSER 000122720 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 376.2311999999997 0 1 AuxInfo=1/0/N:29,19,25,28,15,22,27,17,21,13,18,26,24,16,23,12,20,11,14,10,9,8,7,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,28.1/rA:43OO1O1OO1O1OCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s1;s1s8;s2s8;s3s9;s10;s11s12;s4s12;s13;s14;s15s16;s16;s17;s5s18;s20;s18;s21;s6s22s23;s21;s7s23;s25;s26s27;s27;s8;s9;s15;s19;s19;s19;s22;s4;s25;s28;s29;s29;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21992.inp" -scrdir="/scratch/" chk=000122720.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000122720 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 5 6 7 7 8 8 8 9 9 10 11 12 12 13 14 15 15 16 16 17 18 18 19 19 19 20 21 21 22 22 23 23 25 25 26 27 27 28 29 29 29 8 9 10 11 14 37 20 24 26 43 9 10 30 11 31 12 13 13 14 15 16 17 32 17 18 19 20 22 33 34 35 21 23 25 24 36 24 26 27 38 28 28 29 39 40 41 42 1.3973 1.3972 1.2177 1.218 1.3634 0.9696 1.2263 1.2251 1.363 0.9687 1.6602 1.4769 1.0867 1.477 1.0867 1.5028 1.5028 1.4217 1.3918 1.3919 1.3963 1.3964 1.0864 1.4006 1.4746 1.4967 1.4911 1.34 1.0949 1.0959 1.0947 1.4767 1.3954 1.4002 1.4778 1.0867 1.4727 1.3998 1.3953 1.0874 1.3949 1.3935 1.4918 1.0876 1.0953 1.0945 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 14 26 1 1 9 9 10 1 1 8 8 11 2 2 8 3 3 9 10 10 13 11 11 12 4 4 12 13 13 17 14 14 17 15 15 16 16 16 20 17 17 17 33 33 34 5 5 18 20 20 23 18 18 24 21 21 24 6 6 22 21 21 27 7 7 23 25 25 28 26 26 27 27 27 27 40 40 41 4 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 37 43 10 30 10 30 30 11 31 11 31 31 8 12 12 9 13 13 13 14 14 12 15 15 12 16 16 17 32 32 17 18 18 16 19 19 20 22 22 33 34 35 34 35 35 18 21 21 23 25 25 24 36 36 24 26 26 22 23 23 27 38 38 23 28 28 28 29 29 27 39 39 40 41 42 41 42 42 110.8064 110.8927 133.2086 113.225 99.3992 120.411 113.5107 133.1824 113.2322 99.422 120.4288 113.5333 122.4151 126.196 111.3744 123.1815 125.394 111.3755 119.4222 120.2029 120.3076 119.4497 120.1962 120.287 121.0852 119.9035 118.9986 118.9964 120.3735 120.6179 120.6909 119.5955 119.7121 120.7011 118.0368 121.2608 120.4285 119.1191 120.4476 110.881 111.7382 110.6871 106.7298 109.595 107.0558 121.4534 120.5254 118.0193 120.7079 119.5082 119.7837 122.712 121.413 115.8749 120.3877 120.0755 119.5368 120.5629 121.7209 117.7159 120.0309 120.6493 119.3197 122.7451 117.3278 119.927 120.1031 119.9479 119.949 120.0798 119.6963 120.2237 111.2558 110.0581 111.0615 108.632 106.9728 108.7593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 43 43 10 10 30 30 1 1 9 9 30 30 1 1 8 8 31 31 2 2 8 8 3 3 9 9 10 10 14 14 10 10 13 13 11 11 12 12 4 4 12 12 13 13 32 32 14 14 18 18 14 14 17 17 15 15 15 16 16 16 16 16 22 22 16 16 20 20 5 5 18 18 20 20 25 25 20 20 23 23 18 18 36 36 21 21 26 26 21 21 24 24 21 21 38 38 7 7 23 23 25 25 29 29 25 25 25 28 28 28 4 4 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 27 27 14 14 26 26 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 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 12 16 23 28 11 31 11 31 2 12 2 12 2 12 3 13 3 13 3 13 13 14 13 14 12 15 12 15 11 15 11 15 4 16 4 16 17 32 17 32 17 18 17 18 16 19 16 19 15 19 15 19 20 22 20 22 33 34 35 33 34 35 5 21 5 21 24 36 24 36 23 25 23 25 24 26 24 26 27 38 27 38 6 23 6 23 6 22 6 22 7 28 7 28 28 29 28 29 27 39 27 39 26 39 26 39 40 41 42 40 41 42 -1.4953 179.8136 -0.4151 179.5933 84.5119 -40.0202 -39.9611 -164.4931 72.2392 -109.0693 120.1143 -61.1942 -110.7211 67.9704 73.387 -109.0385 121.3078 -61.1177 -109.477 68.0975 -162.8115 20.1614 18.5573 -158.4698 -164.0172 18.9505 18.473 -158.5593 7.5799 -175.3906 -175.3962 1.6333 -2.74 175.9627 -179.7406 -1.0378 175.9648 -2.7726 -1.0424 -179.7798 178.6118 -0.9362 -0.1066 -179.6547 -0.1018 -179.6876 178.6325 -0.9533 0.6901 -179.7376 -179.7624 -0.1901 90.3489 -90.4508 -89.2035 89.9967 -122.3648 -3.4318 115.7827 58.0519 176.9848 -63.8006 -2.0534 178.435 178.757 -0.7546 -179.3055 0.5774 -0.1054 179.7775 -178.6082 1.2197 0.9081 -179.264 -0.2067 179.8228 179.9659 -0.0046 -179.8433 0.035 -0.0139 179.8645 -179.3686 0.8133 0.7425 -179.0757 179.5428 -0.6413 -0.4865 179.3294 -179.9741 0.0172 0.0551 -179.9535 0.0198 179.999 -179.8602 0.119 179.9804 0.1077 -0.0114 -179.8841 -0.0071 179.8649 -179.9864 -0.1143 152.0669 -87.4706 33.0251 -27.9538 92.5087 -146.9957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 258 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 43 43 43 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= 107604 LenC2= 16331 LenP2D= 51039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 2.04D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00254 0.00888 0.00939 0.01043 0.01264 0.01437 0.01506 0.01621 0.01634 0.01689 0.01761 0.01781 0.01788 0.01841 0.01900 0.01943 0.02070 0.02097 0.02104 0.02122 0.02141 0.02156 0.02165 0.02182 0.02215 0.02801 0.02917 0.03039 0.03352 0.03831 0.04415 0.05301 0.06573 0.07099 0.07147 0.07158 0.07364 0.07460 0.08057 0.09171 0.11116 0.11589 0.15256 0.15861 0.15924 0.15994 0.16001 0.16003 0.16014 0.16018 0.16084 0.16147 0.16351 0.18624 0.19318 0.21397 0.22191 0.23423 0.23521 0.23599 0.23729 0.24172 0.24651 0.24704 0.24870 0.24978 0.24995 0.25044 0.25132 0.25194 0.25581 0.25787 0.27412 0.29744 0.30427 0.30513 0.31383 0.32020 0.32547 0.32841 0.33386 0.33684 0.34070 0.34146 0.34173 0.34192 0.34241 0.34303 0.34319 0.34540 0.34687 0.35064 0.35112 0.35115 0.35200 0.35232 0.35384 0.35615 0.36641 0.36784 0.38558 0.40560 0.40879 0.42127 0.43887 0.44961 0.45824 0.45997 0.46506 0.46924 0.47234 0.47469 0.50444 0.52935 0.54034 0.56185 0.62338 0.74871 0.85552 0.87686 0.93321 0.95619 RFO step: Lambda=-3.42487198D-08. 1 2 3 0.00103900 0.00000193 0.00000000 0.00000186 0.00000006 0.00000006 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 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 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 2.85506 2.85867 2.40914 2.36115 2.59961 1.93782 2.40514 2.45798 2.58929 1.95863 2.83474 2.85789 2.08118 2.87114 2.08031 2.82636 2.90808 2.74513 2.70875 2.64802 2.70718 2.69361 2.06957 2.68632 2.81985 2.86026 2.84877 2.59807 2.08893 2.08344 2.08646 2.82717 2.69904 2.65540 2.78146 2.06826 2.75495 2.70765 2.70195 2.06982 2.68685 2.66139 2.86377 2.06780 2.08280 2.08985 2.09019 1.90104 1.87310 2.40293 1.91357 1.86175 2.03054 1.95165 2.40684 1.91126 1.84236 2.01583 1.95684 2.28206 2.15912 1.83976 2.30901 2.17677 1.79730 2.14582 2.06875 2.06717 2.12940 2.07026 2.08269 2.10369 2.06198 2.11741 2.13121 2.06328 2.08870 2.07993 2.06798 2.13518 2.08616 2.07072 2.12591 2.06503 2.12221 2.09429 1.91736 1.93761 1.95586 1.88913 1.86942 1.89200 2.10331 2.12343 2.05621 2.09486 2.09275 2.09558 2.13987 2.11970 2.02362 2.10781 2.08137 2.09400 2.09475 2.11626 2.07215 2.10985 2.06810 2.10523 2.11458 2.07671 2.09190 2.08073 2.09174 2.11072 2.10695 2.06094 2.11530 1.95189 1.93596 1.93598 1.88625 1.88549 1.86505 -0.01283 -3.13880 0.00232 -3.13861 1.52549 -0.64675 -0.66557 -2.83781 1.13610 -2.07688 2.25256 -0.96042 -1.79256 1.27765 0.97934 -2.14738 2.07045 -1.05627 -2.00400 1.15246 -3.01530 0.18496 0.19129 -2.89163 -2.83052 0.35515 0.29769 -2.79983 0.14053 -3.04543 -3.05967 0.03755 -0.10519 3.02028 3.09239 -0.06532 3.10960 -0.02972 0.01088 -3.12845 -3.11321 0.04255 0.04412 -3.08330 -0.03285 3.13808 3.10645 -0.00581 0.00525 3.11654 3.13210 -0.03979 2.05676 -1.02302 -1.07019 2.13322 -1.71837 0.37053 2.48893 1.45326 -2.74103 -0.62263 -0.01586 -3.13444 3.06494 -0.05364 3.12910 -0.01341 0.05034 -3.09217 -3.09117 0.04837 0.02713 -3.11652 0.00279 3.13888 -3.13675 -0.00065 -3.13924 -0.00210 0.00029 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0.00001 0.00000 0.00004 -0.00004 0.00000 0.00004 0.00000 -0.00004 -0.00003 -0.00002 0.00005 -0.00004 0.00004 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00015 -0.00014 0.00001 0.00000 -0.00001 -0.00006 -0.00001 0.00005 -0.00006 -0.00006 0.00015 0.00003 0.00004 0.00001 0.00004 0.00005 0.00006 -0.00011 -0.00010 0.00006 -0.00004 0.00003 -0.00006 0.00014 0.00005 -0.00019 -0.00008 -0.00016 -0.00005 -0.00016 -0.00005 0.00003 -0.00006 0.00012 0.00002 0.00020 0.00014 0.00010 0.00004 -0.00015 -0.00009 -0.00006 0.00000 0.00007 0.00006 -0.00002 -0.00003 0.00006 -0.00004 0.00000 -0.00009 0.00005 0.00017 0.00006 0.00018 0.00003 -0.00002 0.00012 0.00008 -0.00006 -0.00001 -0.00018 -0.00013 -0.00025 -0.00036 -0.00013 -0.00023 -0.00005 0.00002 -0.00001 -0.00010 -0.00002 -0.00006 0.00008 0.00014 0.00018 0.00024 -0.00010 -0.00005 -0.00020 -0.00016 -0.00011 -0.00018 -0.00017 -0.00024 0.00006 -0.00002 0.00013 0.00005 0.00011 0.00005 0.00004 -0.00002 -0.00007 0.00008 -0.00011 0.00004 0.00015 -0.00001 0.00023 0.00007 -0.00007 -0.00010 -0.00015 -0.00018 -0.00006 -0.00009 -0.00001 -0.00004 0.00005 0.00006 0.00008 0.00009 0.00000 -0.00001 0.00003 0.00002 0.00011 -0.00002 0.00019 0.00008 -0.00004 0.00016 0.00005 -0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00001 0.00002 0.00000 0.00004 0.00006 0.00002 -0.00002 -0.00004 -0.00002 0.00000 0.00006 -0.00005 0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00004 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00006 -0.00003 -0.00001 0.00001 0.00006 -0.00007 -0.00001 -0.00006 0.00005 0.00000 0.00001 0.00004 -0.00001 -0.00005 0.00001 0.00003 -0.00005 -0.00005 -0.00001 -0.00002 0.00010 -0.00011 -0.00002 -0.00013 0.00001 0.00014 0.00002 0.00002 -0.00004 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00008 0.00008 0.00001 0.00002 0.00001 -0.00003 -0.00003 -0.00004 0.00007 0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00003 0.00007 -0.00006 -0.00006 0.00006 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00006 -0.00004 -0.00002 0.00004 0.00001 -0.00005 -0.00005 0.00002 0.00003 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00016 -0.00016 0.00001 0.00001 -0.00002 -0.00006 -0.00011 0.00015 -0.00017 0.00004 0.00016 0.00001 0.00003 0.00003 0.00003 0.00012 0.00003 0.00000 -0.00008 0.00006 -0.00003 0.00002 -0.00007 0.00006 -0.00003 -0.00025 -0.00006 -0.00034 -0.00016 -0.00034 -0.00015 -0.00001 -0.00011 0.00008 -0.00002 0.00040 0.00036 0.00023 0.00019 -0.00017 -0.00013 -0.00007 -0.00003 0.00011 0.00010 0.00002 0.00000 0.00002 -0.00007 -0.00002 -0.00011 0.00005 0.00015 0.00007 0.00017 0.00009 0.00011 0.00019 0.00021 -0.00012 -0.00014 -0.00022 -0.00024 -0.00005 -0.00016 0.00006 -0.00005 0.00007 0.00016 0.00010 0.00009 0.00018 0.00012 0.00010 0.00022 0.00021 0.00033 -0.00014 -0.00010 -0.00025 -0.00021 -0.00015 -0.00019 -0.00026 -0.00031 0.00013 0.00002 0.00017 0.00006 0.00013 0.00008 0.00008 0.00004 -0.00011 0.00011 -0.00015 0.00007 0.00018 -0.00004 0.00029 0.00007 -0.00012 -0.00012 -0.00023 -0.00023 -0.00017 -0.00042 -0.00012 -0.00037 0.00004 0.00005 0.00004 0.00005 0.00011 0.00009 0.00036 0.00035 -0.00407 -0.00441 -0.00418 -0.00432 -0.00466 -0.00444 2.85512 2.85866 2.40913 2.36116 2.59962 1.93778 2.40513 2.45800 2.58929 1.95867 2.83480 2.85791 2.08116 2.87110 2.08028 2.82636 2.90814 2.74508 2.70878 2.64801 2.70722 2.69360 2.06958 2.68634 2.81981 2.86027 2.84879 2.59807 2.08893 2.08343 2.08644 2.82718 2.69900 2.65547 2.78143 2.06825 2.75496 2.70771 2.70188 2.06981 2.68680 2.66145 2.86377 2.06781 2.08284 2.08985 2.09014 1.90105 1.87313 2.40288 1.91352 1.86174 2.03053 1.95175 2.40673 1.91124 1.84223 2.01584 1.95698 2.28208 2.15914 1.83972 2.30903 2.17676 1.79729 2.14582 2.06874 2.06718 2.12939 2.07028 2.08269 2.10361 2.06205 2.11741 2.13122 2.06329 2.08867 2.07990 2.06794 2.13525 2.08617 2.07072 2.12591 2.06507 2.12221 2.09425 1.91743 1.93755 1.95580 1.88919 1.86938 1.89202 2.10332 2.12344 2.05619 2.09492 2.09271 2.09556 2.13991 2.11971 2.02356 2.10776 2.08138 2.09403 2.09471 2.11628 2.07216 2.10986 2.06809 2.10523 2.11459 2.07671 2.09188 2.08073 2.09189 2.11057 2.10696 2.06094 2.11528 1.95183 1.93585 1.93613 1.88608 1.88553 1.86522 -0.01281 -3.13878 0.00235 -3.13858 1.52560 -0.64672 -0.66557 -2.83789 1.13616 -2.07691 2.25258 -0.96049 -1.79250 1.27761 0.97910 -2.14744 2.07011 -1.05642 -2.00434 1.15231 -3.01530 0.18486 0.19137 -2.89166 -2.83011 0.35550 0.29793 -2.79964 0.14036 -3.04556 -3.05975 0.03752 -0.10508 3.02038 3.09241 -0.06532 3.10963 -0.02979 0.01086 -3.12857 -3.11316 0.04270 0.04419 -3.08313 -0.03276 3.13819 3.10664 -0.00560 0.00513 3.11641 3.13188 -0.04003 2.05671 -1.02318 -1.07013 2.13316 -1.71830 0.37068 2.48903 1.45334 -2.74085 -0.62251 -0.01576 -3.13422 3.06515 -0.05331 3.12896 -0.01351 0.05009 -3.09238 -3.09132 0.04818 0.02687 -3.11682 0.00291 3.13890 -3.13658 -0.00059 -3.13912 -0.00203 0.00037 3.13747 3.11405 -0.01908 -0.02671 3.12335 -3.14151 -0.00850 0.00572 3.13874 -3.13990 0.00102 -0.00387 3.13705 -0.00058 3.14063 -3.13758 0.00363 3.13969 0.00014 -0.00125 -3.14080 0.00102 3.14051 -3.14019 -0.00070 -3.12988 -1.02307 1.04700 0.01133 2.11814 -2.09498 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000010 0.007490 0.001039 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.969354e-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 1 1 2 3 4 4 5 6 7 7 8 8 8 9 9 10 11 12 12 13 14 15 15 16 16 17 18 18 19 19 19 20 21 21 22 22 23 23 25 25 26 27 27 28 29 29 29 8 9 10 11 14 37 20 24 26 43 9 10 30 11 31 12 13 13 14 15 16 17 32 17 18 19 20 22 33 34 35 21 23 25 24 36 24 26 27 38 28 28 29 39 40 41 42 1.5108 1.5127 1.2749 1.2495 1.3757 1.0254 1.2727 1.3007 1.3702 1.0365 1.5001 1.5123 1.1013 1.5193 1.1009 1.4956 1.5389 1.4527 1.4334 1.4013 1.4326 1.4254 1.0952 1.4215 1.4922 1.5136 1.5075 1.3748 1.1054 1.1025 1.1041 1.4961 1.4283 1.4052 1.4719 1.0945 1.4579 1.4328 1.4298 1.0953 1.4218 1.4083 1.5154 1.0942 1.1022 1.1059 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 26 1 1 9 9 10 1 1 8 8 11 2 2 8 3 3 9 10 10 13 11 11 12 4 4 12 13 13 17 14 14 17 15 15 16 16 16 20 17 17 17 33 33 34 5 5 18 20 20 23 18 18 24 21 21 24 6 6 22 21 21 27 7 7 23 25 25 28 26 26 27 27 27 27 40 40 41 4 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 37 43 10 30 10 30 30 11 31 11 31 31 8 12 12 9 13 13 13 14 14 12 15 15 12 16 16 17 32 32 17 18 18 16 19 19 20 22 22 33 34 35 34 35 35 18 21 21 23 25 25 24 36 36 24 26 26 22 23 23 27 38 38 23 28 28 28 29 29 27 39 39 40 41 42 41 42 42 108.9215 107.3208 137.678 109.6395 106.6704 116.3416 111.8214 137.9019 109.507 105.5594 115.4987 112.1187 130.7526 123.7087 105.4105 132.2967 124.7198 102.9779 122.9463 118.5307 118.4404 122.0057 118.6174 119.3294 120.5325 118.1427 121.3186 122.1091 118.2173 119.6734 119.1713 118.4868 122.3367 119.5284 118.6436 121.8058 118.3176 121.5938 119.9938 109.8568 111.0166 112.0626 108.2392 107.1096 108.4036 120.5107 121.6638 117.8119 120.0266 119.9055 120.0678 122.6055 121.4498 115.9447 120.7684 119.2536 119.9773 120.0204 121.2526 118.7253 120.8853 118.4934 120.6207 121.1564 118.9866 119.857 119.2169 119.8476 120.9354 120.7193 118.0831 121.1975 111.8353 110.9223 110.9235 108.074 108.0306 106.8597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 43 43 10 10 30 30 1 1 9 9 30 30 1 1 8 8 31 31 2 2 8 8 3 3 9 9 10 10 14 14 10 10 13 13 11 11 12 12 4 4 12 12 13 13 32 32 14 14 18 18 14 14 17 17 15 15 15 16 16 16 16 16 22 22 16 16 20 20 5 5 18 18 20 20 25 25 20 20 23 23 18 18 36 36 21 21 26 26 21 21 24 24 21 21 38 38 7 7 23 23 25 25 29 29 25 25 25 28 28 4 4 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 27 14 14 26 26 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 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 29 12 16 23 28 11 31 11 31 2 12 2 12 2 12 3 13 3 13 3 13 13 14 13 14 12 15 12 15 11 15 11 15 4 16 4 16 17 32 17 32 17 18 17 18 16 19 16 19 15 19 15 19 20 22 20 22 33 34 35 33 34 35 5 21 5 21 24 36 24 36 23 25 23 25 24 26 24 26 27 38 27 38 6 23 6 23 6 22 6 22 7 28 7 28 28 29 28 29 27 39 27 39 26 39 26 39 40 41 42 40 41 -0.7349 -179.8403 0.1328 -179.829 87.404 -37.0561 -38.1345 -162.5946 65.0939 -118.9962 129.0622 -55.0279 -102.7062 73.2037 56.1123 -123.0356 118.6282 -60.5197 -114.821 66.0312 -172.7637 10.5976 10.9604 -165.6783 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 376.2311999999997 AuxInfo=1/0/N:29,19,25,28,15,22,27,17,21,13,18,26,24,16,23,12,20,11,14,10,9,8,7,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,28.1/rA:43OO1O1OO1O1OCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s1;s1s8;s2s8;s3s9;s10;s11s12;s4s12;s13;s14;s15s16;s16;s17;s5s18;s20;s18;s21;s6s22s23;s21;s7s23;s25;s26s27;s27;s8;s9;s15;s19;s19;s19;s22;s4;s25;s28;s29;s29;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.313650 0.000000 3.330376 5.260852 0.000000 5.483689 2.720682 6.038975 0.000000 7.860783 5.987903 7.095793 3.719161 0.000000 10.193160 7.825821 9.552434 5.358081 5.345367 0.000000 12.247654 9.684024 11.594096 7.031363 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13254 0.85901 0.97701 0.92066 1.04621 0.98329 1.35861 0.23041 0.20130 0.39950 1.13244 0.85922 0.96940 0.86553 1.26685 1.08144 1.05961 0.40817 0.30143 0.25183 1.13248 0.85916 0.97732 0.85071 1.29020 0.98872 1.11167 0.36517 0.29091 0.27296 1.13220 0.85952 0.94436 0.88082 1.21424 1.10458 1.17523 0.38850 0.30380 0.38228 1.13247 0.85917 0.97547 0.85101 1.31756 1.02741 1.04612 0.37923 0.29361 0.25491 1.13240 0.85928 0.96441 0.86435 1.29475 1.05460 1.06609 0.41624 0.32833 0.27100 1.13220 0.85952 0.94505 0.87721 1.22163 1.16943 1.10332 0.39659 0.37843 0.30796 1.17427 0.81387 0.75813 0.56427 0.79224 0.83975 0.96874 0.05834 0.09948 0.22140 1.17429 0.81385 0.76017 0.56498 0.81603 0.79460 0.98500 0.13800 0.03302 0.20887 1.17450 0.81367 0.78702 0.31529 0.89547 0.80619 0.81559 0.07100 0.16232 0.07577 1.17450 0.81369 0.78807 0.31767 0.92361 0.76148 0.83394 0.12525 0.14727 0.09133 1.17419 0.81375 0.73936 0.47592 0.91188 0.87715 0.87070 -0.01234 0.09625 0.04931 1.17433 0.81367 0.75365 0.46844 0.90795 0.87491 0.83384 -0.07473 -0.02520 -0.02454 1.17435 0.81365 0.77321 0.30979 0.94729 0.81839 0.80721 0.02784 0.09952 0.13494 1.17430 0.81386 0.74924 0.58992 0.92461 0.88529 0.83844 0.24185 0.25180 0.23274 1.17421 0.81369 0.74713 0.45036 0.90618 0.88464 0.86476 -0.10020 0.08150 0.11103 1.17439 0.81371 0.76122 0.38901 0.93422 0.84936 0.80633 -0.10654 -0.03995 -0.00167 1.17435 0.81358 0.75668 0.47859 0.91629 0.81957 0.87163 -0.11390 0.05304 -0.04600 1.17412 0.81422 0.72181 0.74695 0.93031 0.90969 0.92334 0.23761 0.19281 0.20475 1.17447 0.81351 0.78626 0.38032 0.93597 0.77869 0.81215 0.14726 0.16449 0.15512 1.17428 0.81365 0.75302 0.44699 0.91553 0.84534 0.87951 -0.11220 0.05243 -0.05672 1.17439 0.81374 0.75781 0.59157 0.91486 0.82999 0.87660 0.17141 0.20749 0.15050 1.17414 0.81375 0.74117 0.47288 0.91280 0.87546 0.89642 -0.02327 0.11851 0.01218 1.17447 0.81366 0.78899 0.31515 0.94055 0.77696 0.81492 0.03945 0.12733 0.10453 1.17431 0.81388 0.74906 0.58622 0.92473 0.83117 0.88659 0.14155 0.22461 0.25690 1.17439 0.81376 0.77762 0.27941 0.94380 0.81088 0.80642 -0.00446 0.12281 0.09077 1.17439 0.81392 0.76292 0.35459 0.93198 0.80583 0.85580 -0.23840 0.07053 -0.07837 1.17429 0.81394 0.74935 0.57552 0.94997 0.83337 0.86962 0.23763 0.18847 0.17589 1.17414 0.81428 0.72517 0.72265 0.92096 0.92331 0.91694 0.20555 0.20622 0.20246 0.51158 0.20882 0.51265 0.21116 0.51394 0.19226 0.51061 0.23063 0.51445 0.23662 0.51116 0.23751 0.51355 0.20011 0.47232 0.13982 0.51360 0.19356 0.51334 0.21034 0.51301 0.25453 0.50983 0.24118 0.51250 0.25297 0.46974 0.14088 3.7525 -0.9569 1.7743 4.2596 -181.7996 -163.1657 -172.7238 11.4298 16.9631 3.5659 -9.2366 9.3974 -0.1607 11.4298 16.9631 3.5659 268.7473 -2.3811 -0.8339 9.3717 70.6364 37.1752 7.7745 -0.1667 18.7305 -36.7756 -16293.9649 -1674.2101 -1629.8063 376.8478 640.3652 -6.8011 -9.1962 14.0722 -7.2764 -2857.8132 -2926.8721 -564.5983 284.9937 -20.3626 44.2551 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2311999999997 AuxInfo=1/0/N:29,19,25,28,15,22,27,17,21,13,18,26,24,16,23,12,20,11,14,10,9,8,7,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,28.1/rA:43OO1O1OO1O1OCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s1;s1s8;s2s8;s3s9;s10;s11s12;s4s12;s13;s14;s15s16;s16;s17;s5s18;s20;s18;s21;s6s22s23;s21;s7s23;s25;s26s27;s27;s8;s9;s15;s19;s19;s19;s22;s4;s25;s28;s29;s29;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.622545 0.000000 3.600870 5.563105 0.000000 5.649105 2.593749 6.169896 0.000000 8.313209 6.446636 6.909508 4.404057 0.000000 10.205845 7.248561 9.941749 4.822254 5.495065 0.000000 12.336024 9.297069 11.832750 6.782966 6.111622 2.559320 0.000000 1.510834 2.535665 3.442975 4.311105 6.889072 8.976223 10.995197 0.000000 1.512741 3.527999 2.534691 4.928814 7.284215 9.210635 11.353390 1.500081 0.000000 2.819312 1.274860 4.292731 2.852591 6.044051 7.556451 9.603353 1.512330 2.416395 0.000000 2.829761 4.349654 1.249469 5.052223 6.432025 9.026480 11.014685 2.404441 1.519340 3.087327 0.000000 3.701021 2.445117 3.755544 2.439390 4.866130 6.755253 8.753055 2.392955 2.691624 1.495647 2.616875 0.000000 3.722884 3.759653 2.473796 3.746273 5.030791 7.556780 9.487361 2.710143 2.393059 2.590444 1.538890 1.452660 0.000000 5.082174 2.902491 4.945736 1.375654 3.899655 5.384348 7.324016 3.733248 4.099420 2.517853 3.908731 1.433411 2.479559 0.000000 5.078270 4.907730 2.955539 4.197444 4.290786 7.197124 8.957810 4.095265 3.694006 3.851915 2.529310 2.463323 1.401274 2.822350 0.000000 6.170084 4.334186 5.206488 2.409103 2.869803 4.905953 6.644600 4.860727 4.998579 3.844894 4.408588 2.498346 2.871541 1.432581 2.459638 0.000000 6.163714 5.161311 4.376253 3.703921 3.140500 5.967268 7.590640 5.000587 4.832518 4.362214 3.863901 2.871115 2.473592 2.461360 1.425395 1.421538 0.000000 7.544458 5.230202 6.678423 2.795399 2.416747 3.662907 5.178657 6.192152 6.434484 5.022875 5.900611 3.843796 4.363029 2.513588 3.846354 1.492201 2.552781 0.000000 7.558318 6.655309 5.291279 4.973696 3.079201 6.134040 7.424304 6.452699 6.180272 5.875045 5.050114 4.383907 3.835636 3.866301 2.528059 2.565091 1.513584 3.017963 0.000000 8.508053 6.263854 7.376910 3.901653 1.272747 4.223483 4.974501 7.087177 7.445700 6.029780 6.749473 4.866837 5.245534 3.641833 4.566852 2.575532 3.237407 1.507502 3.242540 0.000000 9.888522 7.368470 8.863597 4.872665 2.420166 3.697365 3.730122 8.455541 8.855664 7.302842 8.218840 6.227218 6.701241 4.906946 6.019246 3.929476 4.647407 2.572033 4.438275 1.496075 0.000000 8.118524 5.482780 7.601494 2.951267 3.646211 2.402907 4.342075 6.837203 7.045493 5.516134 6.720959 4.514173 5.217363 3.131506 4.839063 2.503281 3.626545 1.374837 4.048771 2.496982 2.896633 0.000000 10.320264 7.538917 9.570113 4.954129 3.696815 2.405155 2.441699 8.931435 9.292899 7.640679 8.815121 6.651973 7.276744 5.241329 6.689497 4.407703 5.308155 2.915954 5.192654 2.533123 1.428270 2.520788 0.000000 9.534261 6.697471 9.035263 4.135868 4.194805 1.300709 2.871580 8.227563 8.501798 6.865548 8.178031 5.938579 6.663484 4.526468 6.216496 3.873689 4.918699 2.497492 5.056292 2.923014 2.509120 1.471885 1.457855 0.000000 10.913524 8.485152 9.720657 6.085098 2.868472 4.859117 4.202676 9.454449 9.912877 8.388512 9.180321 7.323819 7.706818 6.080239 6.954570 5.086031 5.625577 3.862499 5.221199 2.511776 1.405180 4.301768 2.454704 3.791841 0.000000 11.709407 8.806310 10.997033 6.243780 4.886570 2.851533 1.370193 10.314842 10.707656 8.995033 10.247856 8.060136 8.709407 6.640336 8.105961 5.840450 6.712344 4.348548 6.478752 3.841437 2.468412 3.835579 1.432826 2.503148 2.832691 0.000000 12.236554 9.631559 11.128536 7.178422 4.297645 5.104182 3.697849 10.772195 11.251189 9.640524 10.564500 8.625229 9.073322 7.323929 8.327537 6.371464 6.968436 5.037846 6.503896 3.833223 2.466079 5.189690 2.854744 4.312550 1.429808 2.459842 0.000000 12.584911 9.761826 11.692631 7.233354 5.113325 4.272286 2.405658 11.145852 11.595275 9.896478 11.029660 8.933316 9.501339 7.549242 8.818027 6.672649 7.419264 5.217988 7.032564 4.334687 2.838653 4.991109 2.470420 3.802803 2.448186 1.421821 1.408349 0.000000 13.376720 10.874060 12.132636 8.504977 5.241767 6.594258 4.949801 11.899242 12.419062 10.846704 11.656872 9.837530 10.210554 8.600456 9.421135 7.634300 8.110887 6.391236 7.540683 5.059089 3.846187 6.664867 4.370075 5.827911 2.549063 3.853708 1.515442 2.544474 0.000000 2.148020 3.161715 3.351745 4.672822 6.624073 9.362025 11.207506 1.101313 2.220190 2.176752 2.566350 2.766001 2.883123 4.020637 4.129044 5.007045 5.045960 6.324645 6.426353 7.007871 8.403494 7.142787 9.037384 8.498513 9.273304 10.415701 10.621841 11.124383 11.646020 0.000000 2.147655 3.476696 3.222491 4.764680 7.511624 8.769171 11.043466 2.209958 1.100852 2.566361 2.186276 2.790128 2.691114 4.034833 3.889423 4.950856 4.888568 6.319770 6.227668 7.494554 8.839749 6.737536 9.118115 8.186666 9.996396 10.512274 11.284324 11.502319 12.534757 3.146047 0.000000 5.476875 5.866839 2.627774 5.292014 4.911207 8.054423 9.741074 4.705962 4.078036 4.732875 2.684251 3.449576 2.148063 3.917190 1.095171 3.450655 2.185581 4.733668 2.719356 5.311560 6.736084 5.741424 7.471170 7.069147 7.569319 8.858646 8.942457 9.501484 9.955226 4.661892 4.339351 0.000000 8.035158 7.086355 5.706800 5.369267 2.475281 6.510117 7.478605 6.852440 6.743665 6.319517 5.552661 4.876182 4.362794 4.327819 3.105682 3.034189 2.156274 3.288730 1.105416 3.004002 4.160553 4.478101 5.167674 5.325899 4.683060 6.388564 6.005050 6.731275 6.887336 6.658074 6.934118 3.242446 0.000000 7.669780 7.246142 5.005384 5.812342 4.106447 7.015445 8.350505 6.728449 6.232435 6.345115 4.981643 4.865811 4.026346 4.607048 2.635101 3.445929 2.168734 4.058726 1.102508 4.338315 5.486127 4.992539 6.201501 6.014232 6.208839 7.448302 7.456000 7.989572 8.430842 6.715215 6.277487 2.387576 1.788954 0.000000 8.274883 7.030300 6.227508 5.065736 3.229941 5.327245 6.569806 7.151711 6.885598 6.397441 5.885066 4.924694 4.592418 4.158636 3.386182 2.768971 2.182985 2.735845 1.104107 3.009385 3.938792 3.494877 4.489504 4.324004 4.806564 5.707717 5.963677 6.334830 7.086148 7.227792 6.790202 3.674416 1.777397 1.789746 0.000000 7.692287 5.065584 7.446889 2.754653 4.563523 2.605502 4.950623 6.523526 6.635177 5.167519 6.485223 4.285408 5.066945 3.027136 4.869277 2.748456 3.861237 2.158295 4.484019 3.506963 3.988981 1.094476 3.485517 2.184927 5.394094 4.683985 6.242159 5.936963 7.730821 6.989577 6.179053 5.792990 5.106507 5.298105 3.972705 0.000000 5.048469 1.673177 6.163568 1.025449 5.288554 5.623180 7.624481 3.783012 4.560565 2.282017 4.974313 2.450758 3.892878 1.964394 4.645562 3.266542 4.425003 3.814695 5.799738 4.882657 5.849166 3.921794 5.908828 5.057466 7.023631 7.151233 8.100500 8.143617 9.401067 4.244923 4.395309 5.720956 6.210304 6.562302 5.976890 3.584095 0.000000 10.773547 8.594181 9.394950 6.353389 2.528450 5.814802 5.297939 9.315928 9.792412 8.384518 8.958754 7.301131 7.554905 6.189077 6.763552 5.177890 5.530796 4.189212 5.073407 2.694415 2.154692 4.913888 3.438214 4.661703 1.095303 3.927893 2.199865 3.445702 2.767035 9.016024 9.989768 7.292903 4.338452 6.013298 4.860750 6.000514 7.259101 0.000000 13.633770 10.733484 12.782706 8.214874 6.191129 4.910192 2.611364 12.195672 12.657035 10.921790 12.113116 9.990114 10.582285 8.594287 9.900612 7.743254 8.496965 6.276685 8.076441 5.428682 3.932611 5.952843 3.449536 4.665346 3.451766 2.164189 2.185705 1.094233 2.778130 12.184904 12.541056 10.576928 7.775807 9.007910 7.340969 6.841128 9.100328 4.368687 0.000000 14.322169 11.692078 13.157369 9.285013 6.267540 6.919063 4.935334 12.842387 13.369506 11.735273 12.649102 10.754387 11.181059 9.472122 10.403887 8.530963 9.064763 7.216834 8.488310 5.970672 4.644898 7.330826 4.897186 6.329453 3.475011 4.075176 2.180330 2.655879 1.102173 12.626310 13.440085 10.956383 7.889133 9.372284 7.954700 8.359822 10.172406 3.839466 2.428754 0.000000 13.245049 10.752866 12.115076 8.516853 5.248940 7.139956 5.633451 11.750376 12.379349 10.745156 11.641969 9.823002 10.232590 8.643055 9.528586 7.782864 8.289807 6.632514 7.841808 5.240130 4.184768 7.023863 4.870737 6.302487 2.852352 4.501838 2.171760 3.282513 1.105902 11.418704 12.574751 10.084646 7.109659 8.761441 7.521917 8.096448 9.351704 2.798025 3.558208 1.787209 0.000000 13.577434 11.303113 12.046989 8.944870 5.288762 7.137841 5.622503 12.125889 12.553988 11.156467 11.675725 10.052033 10.270498 8.876588 9.364780 7.793306 8.079549 6.635883 7.331645 5.255629 4.193874 7.030328 4.871467 6.305013 2.864985 4.494820 2.171911 3.272103 1.106082 11.837544 12.697979 9.786451 6.610278 8.126397 6.901585 8.107033 9.873802 2.823009 3.541290 1.786864 1.776507 0.000000 11.681771 8.637342 11.312891 6.165600 6.086717 1.622016 1.036460 10.392943 10.700889 8.974403 10.444809 8.162315 8.939634 6.749922 8.483837 6.161752 7.164928 4.761837 7.123085 4.862820 3.852211 3.724437 2.431627 2.288235 4.631307 1.948665 4.408334 3.254763 5.773553 10.691633 10.318344 9.300313 7.319673 8.029043 6.259003 4.162756 6.976728 5.704649 3.616060 5.870176 6.413483 6.405824 0.000000 0.4030494 0.0780101 0.0718432 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= 296 296 296 296 296 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 107604 LenC2= 16252 LenP2D= 50585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 2.18D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 293 295 296 296 296 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1370.98589160490 -1370.79529718127 0.190594423630 -1371.32642907103 -0.531131889759 -1371.41775988853 -0.091330817505 -1371.46256430777 -0.044804419239 -1371.46978517464 -0.007220866867 -1371.47075362910 -0.000968454462 -1371.47082969938 -0.000076070276 -1371.47085124064 -0.000021541262 -1371.47085588349 -0.000004642851 -1371.47078065755 0.000075225946 -1371.47078065465 0.000000002899 -1371.47078095067 -0.000000296021 -1371.47078118681 -0.000000236141 -1371.47078124481 -0.000000058006 -1371.47078124645 -0.000000001639 -1371.47078124671 -0.000000000254 -1371.47078124674 -0.000000000030 -1371.47078124662 0.000000000112 -1371.47078125 19 1.367594184657e+03 -8.419097582191e+03 3.072525065082e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1302893733. IVT= 327732 IEndB= 327732 NGot= 2818572288 MDV= 1531909276 LenX= 1531909276 LenY= 1531807711 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= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.47632816e+00 -3.76461580e-01 6.98050444e-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 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.073752658 0.027540595 -0.014341513 0.034719382 0.044103935 -0.066363552 -0.020067737 -0.034239886 0.055890137 0.032980068 -0.009488706 0.005446971 -0.030912124 0.032079070 0.046931798 0.029079829 -0.047993844 -0.066801249 0.032928521 0.011074841 0.008809225 0.022100064 -0.021543473 0.018434574 0.033883354 0.001583420 -0.008338612 -0.016603487 -0.029021145 0.034495512 0.005704796 0.011555200 -0.015438927 -0.030178467 0.011936096 -0.000655121 -0.009246997 -0.001214618 -0.001844516 0.002747824 0.004946583 -0.001919551 -0.009216425 0.000066884 -0.001156857 0.013750262 0.001253706 0.004098636 0.003736340 -0.008960623 0.009841552 -0.005709632 0.006556716 0.008486008 0.001715866 -0.003756255 0.003718511 0.016951461 -0.021093357 -0.032472560 -0.000176001 0.008268208 0.009700452 0.014058091 -0.011346823 -0.017118542 -0.016588754 -0.013733826 -0.014029604 -0.026363501 0.041963141 0.059141459 -0.013250297 0.001203457 0.003819441 0.012913780 -0.003242446 -0.007959770 0.011264644 0.001565788 0.002880357 0.010293041 0.003139561 0.002018171 0.005160420 -0.000473704 0.006176405 0.000593957 -0.003675638 0.012856720 0.006341559 0.000734555 -0.011971516 -0.003587149 -0.002711052 0.002506916 0.007635461 0.001447268 0.001453947 -0.003686343 -0.001840684 0.001958847 0.007156244 -0.003070274 -0.002608479 -0.002682621 -0.003414018 -0.005076775 -0.021862650 0.016553322 -0.016366095 -0.005344584 0.001080833 0.002673646 0.003922624 -0.001770744 -0.002332081 0.005898566 0.000229267 -0.001009528 0.002159647 0.007873576 -0.000046436 -0.002347704 0.003200636 0.004857258 -0.026118671 -0.017365542 -0.018345258 0.073752658 0.020285027 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1371.53256854192 -1371.53268770106 -0.000119159131 -1371.53275526416 -0.000067563104 -1371.53275410166 0.000001162503 -1371.53275562516 -0.000001523504 -1371.53275568248 -0.000000057324 -1371.53275580111 -0.000000118629 -1371.53275581486 -0.000000013746 -1371.53275581526 -0.000000000405 -1371.53275581547 -0.000000000211 -1371.53275581552 -0.000000000044 -1371.53275581545 0.000000000070 -1371.53275582 12 1.365295641766e+03 -8.342583015821e+03 3.035652401897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1302893733. IVT= 327732 IEndB= 327732 NGot= 2818572288 MDV= 1531909276 LenX= 1531909276 LenY= 1531807711 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= 50721 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 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-9.998438 -9.995314 -9.969295 -9.966796 -9.966197 -9.964449 -9.960395 -9.957317 -9.955138 -9.953843 -9.947547 -9.941875 -9.936765 -9.936173 -9.916675 -9.914545 -1.017183 -1.008189 -1.000357 -0.989903 -0.986700 -0.976416 -0.966934 -0.833393 -0.822273 -0.795770 -0.772539 -0.741664 -0.723924 -0.712976 -0.709610 -0.686167 -0.666440 -0.647694 -0.642051 -0.611235 -0.594893 -0.584670 -0.576276 -0.554715 -0.549107 -0.533427 -0.504690 -0.500200 -0.487975 -0.482328 -0.478120 -0.474349 -0.463451 -0.453325 -0.443147 -0.434025 -0.429828 -0.421588 -0.419542 -0.415540 -0.407676 -0.404738 -0.400585 -0.398959 -0.395877 -0.392571 -0.383349 -0.380647 -0.378402 -0.373413 -0.372160 -0.363237 -0.361055 -0.360905 -0.353514 -0.351787 -0.347736 -0.336880 -0.325297 -0.319867 -0.310482 -0.294718 -0.285799 -0.279956 -0.263485 -0.256412 -0.249781 -0.246047 -0.237741 -0.233839 -0.231578 -0.228786 -0.168881 -0.146667 -0.109628 -0.089164 -0.075881 -0.051398 -0.043527 -0.031968 -0.021815 -0.013334 0.013987 0.057094 0.067205 0.069124 0.076300 0.081314 0.081700 0.084862 0.090376 0.102579 0.106250 0.107780 0.127958 0.128757 0.131615 0.135060 0.136425 0.143366 0.147418 0.148920 0.155878 0.158309 0.163029 0.164672 0.172457 0.178886 0.188937 0.191297 0.197465 0.208969 0.209638 0.216327 0.222793 0.227088 0.229244 0.232381 0.233865 0.235839 0.242386 0.243280 0.247560 0.249348 0.256523 0.259173 0.263224 0.270838 0.281304 0.286125 0.291438 0.293810 0.298241 0.300011 0.302725 0.307254 0.311846 0.316690 0.322868 0.329128 0.330499 0.337591 0.341789 0.347815 0.349863 0.356163 0.357676 0.364298 0.370021 0.373219 0.377014 0.379870 0.386106 0.386832 0.392076 0.399260 0.403081 0.411483 0.420066 0.421706 0.424180 0.430001 0.447138 0.449153 0.450681 0.454846 0.458723 0.468239 0.472937 0.482590 0.486280 0.498858 0.501543 0.503404 0.516460 0.517097 0.529191 0.541476 0.546840 0.551611 0.560189 0.562697 0.577645 0.590570 0.594576 0.603495 0.607163 0.630431 0.647097 0.663978 0.680592 0.688749 0.700046 0.712558 0.721926 0.725218 0.738507 0.745393 0.749020 0.756014 0.769302 0.781331 0.793377 0.803059 0.806414 0.817194 0.823577 0.838925 0.842146 0.865404 0.871430 0.877627 0.879324 0.888421 0.897366 0.910301 0.927632 0.949163 0.957333 0.965567 0.968719 0.974000 0.990529 0.998045 1.005134 1.016547 1.025973 1.032283 1.039057 1.045033 1.046876 1.061956 1.069923 1.088620 1.099582 1.113000 1.125102 1.144197 1.152215 1.161495 1.165239 1.175149 1.184325 1.194511 1.207976 1.251594 1.266662 1.282393 1.289589 1.313416 1.362960 1.374396 1.390681 1.607459 1.621986 1.643792 1.668356 1.725740 1.739613 1.747357 22.218634 22.364456 22.450914 22.471465 22.495236 22.526570 22.548282 22.549483 22.568545 22.571000 22.590354 22.610074 22.615662 22.628216 22.632734 22.670651 22.687345 22.692867 22.699442 22.726820 22.769121 22.773719 41.461082 41.488199 41.511087 41.513766 41.518058 41.524507 41.551463 29.117464 29.115649 29.116797 29.115760 29.116560 29.117352 29.116526 15.955482 15.955389 15.954048 15.954539 15.954486 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13282 0.85878 0.99320 0.94793 0.95171 1.01340 1.31231 0.26929 0.27436 0.42957 1.13252 0.85917 0.97105 0.89047 1.24776 1.07595 1.04678 0.40565 0.35523 0.26419 1.13257 0.85908 0.98317 0.86219 1.30174 0.95932 1.09691 0.39050 0.31853 0.24404 1.13229 0.85943 0.94689 0.90215 1.21093 1.16837 1.08052 0.39571 0.39809 0.30186 1.13255 0.85911 0.97654 0.87604 1.30269 0.99575 1.06002 0.38887 0.33715 0.25102 1.13252 0.85919 0.96663 0.89907 1.27266 1.03409 1.05902 0.42810 0.38460 0.26993 1.13231 0.85941 0.94958 0.89836 1.21412 1.20295 1.03596 0.39775 0.44682 0.24985 1.17433 0.81393 0.74624 0.60516 0.76105 0.90063 0.92351 0.05996 0.02635 0.22723 1.17437 0.81389 0.74770 0.61821 0.77551 0.85601 0.94502 0.11240 0.00498 0.19006 1.17462 0.81373 0.78837 0.34510 0.89144 0.75965 0.81250 0.02512 0.16743 0.07223 1.17464 0.81373 0.78958 0.35917 0.89984 0.70061 0.85833 0.11975 0.17267 0.05750 1.17425 0.81384 0.73575 0.50812 0.89149 0.85990 0.87875 -0.01333 0.18316 -0.01980 1.17439 0.81373 0.74992 0.50829 0.89398 0.82870 0.86063 -0.05684 0.10656 -0.13762 1.17446 0.81367 0.77095 0.38892 0.93009 0.79153 0.79955 0.06648 0.13614 0.08787 1.17434 0.81389 0.74911 0.60295 0.91334 0.83470 0.87672 0.20360 0.24093 0.22366 1.17428 0.81376 0.74472 0.49172 0.89006 0.84464 0.88474 -0.09603 0.14129 0.03577 1.17447 0.81375 0.76124 0.43850 0.92104 0.79171 0.83760 -0.10997 0.04090 -0.05818 1.17440 0.81368 0.75328 0.49665 0.89830 0.77180 0.91005 -0.10175 0.16234 -0.17201 1.17416 0.81426 0.72101 0.75835 0.91874 0.91505 0.91180 0.21316 0.20362 0.21162 1.17456 0.81356 0.78096 0.44829 0.91983 0.72898 0.83418 0.17864 0.16847 0.12402 1.17433 0.81369 0.74986 0.47966 0.90349 0.80671 0.90302 -0.11792 0.14999 -0.17159 1.17443 0.81380 0.75932 0.61263 0.91372 0.75620 0.92491 0.14346 0.20481 0.16995 1.17419 0.81381 0.73910 0.49836 0.90084 0.85446 0.90322 -0.03543 0.20006 -0.08606 1.17453 0.81371 0.78463 0.34858 0.93381 0.73392 0.83311 0.02244 0.15642 0.06099 1.17435 0.81389 0.74838 0.61768 0.91261 0.77784 0.92684 0.11296 0.21335 0.24303 1.17447 0.81380 0.77704 0.32311 0.93150 0.78153 0.81079 -0.00122 0.15267 0.05182 1.17446 0.81397 0.76208 0.39236 0.91349 0.75528 0.88952 -0.22712 0.15240 -0.13960 1.17435 0.81398 0.75017 0.58527 0.94112 0.79512 0.89039 0.22842 0.22733 0.16730 1.17418 0.81431 0.72316 0.73927 0.91106 0.92095 0.90631 0.20923 0.21106 0.19500 0.50475 0.21379 0.50653 0.21974 0.51010 0.20576 0.50133 0.21257 0.51086 0.25072 0.50812 0.26079 0.50803 0.20741 0.44151 0.16771 0.50940 0.20206 0.51004 0.21857 0.51059 0.25550 0.50580 0.25222 0.50582 0.25379 0.43689 0.17479 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 O O O O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.183350 -0.248770 -0.148050 -0.396233 -0.179747 -0.305802 -0.387111 -0.238413 -0.238164 0.149807 0.054182 -0.012117 0.258261 0.040351 -0.633240 0.075051 0.388941 0.293273 -0.841749 -0.171484 0.308763 -0.473246 0.037450 0.137849 -0.540940 0.184485 0.513146 -0.573439 -0.804515 0.281463 0.273737 0.284148 0.286101 0.238418 0.231085 0.284559 0.390780 0.288535 0.271393 0.233904 0.241980 0.240388 0.388321 0.00000 1.82386257e+00 -4.64755785e-01 1.15526803e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6358 -1.1813 2.9364 5.6132 -184.7047 -163.0789 -177.9290 11.5735 20.3372 3.1104 -9.4672 12.1587 -2.6915 11.5735 20.3372 3.1104 353.5795 0.6148 40.4489 -6.3820 42.4755 82.5612 25.3700 -3.2617 22.8238 -29.3421 -16972.0712 -1076.7685 -2417.9019 312.3915 665.2150 -143.7783 92.3738 68.5717 83.7708 -2766.3172 -3250.9190 -575.1711 300.9999 -27.4739 31.0222 0 -1371.5327558 3.577E-9 1.735E-5 -7.0386244,9.0396812,-2.0010568,8.6046377,15.1201828,2.3125375 C01 [X(C22H14O7)] 1.8238626 -0.4647558 1.155268 @ -0.000019519 -0.000011105 0.000001131 0.000006781 0.000000776 -0.000002611 -0.000004535 -0.000002177 0.000026095 -0.000037882 0.000018189 -0.000022879 0.000005423 -0.000002476 -0.000013906 -0.000012718 -0.000013977 -0.000006008 0.000031368 0.000013984 0.000029520 0.000035412 0.000014692 0.000029848 0.000012353 -0.000029691 0.000001266 0.000004519 -0.000017343 -0.000026656 -0.000025173 0.000011789 -0.000033338 -0.000025485 0.000007279 0.000024029 0.000025812 0.000003004 -0.000011415 0.000017265 -0.000006558 -0.000001011 0.000004547 0.000000566 -0.000011388 0.000035040 -0.000018403 0.000001322 -0.000020985 -0.000008434 -0.000000015 -0.000027212 0.000025618 0.000010207 0.000003216 -0.000007564 0.000018368 -0.000004581 -0.000000711 0.000025724 -0.000013777 -0.000021613 -0.000044170 0.000017375 -0.000009546 0.000001198 -0.000018316 -0.000003036 0.000031884 -0.000019847 0.000029323 -0.000005566 0.000036504 0.000010286 0.000001270 0.000049220 0.000010942 0.000000378 -0.000055837 0.000011623 0.000038252 -0.000000378 -0.000005808 -0.000029661 -0.000013373 0.000013770 0.000015788 -0.000011974 -0.000009985 -0.000003787 -0.000006380 0.000007207 0.000001058 0.000002446 0.000004012 0.000006216 0.000007748 -0.000003374 -0.000003669 -0.000002880 0.000002017 -0.000009120 -0.000001863 0.000008351 0.000002076 0.000005659 -0.000003228 0.000001237 0.000017225 -0.000009281 0.000014989 0.000000273 -0.000000340 -0.000004320 0.000001201 0.000004781 0.000000522 0.000008898 0.000003544 -0.000003737 0.000007945 -0.000005509 -0.000018679 0.000008810 -0.000001249 -0.000007904 -0.000022328 -0.000010347 -0.000022541 376.2311999999997 AuxInfo=1/0/N:29,19,25,28,15,22,27,17,21,13,18,26,24,16,23,12,20,11,14,10,9,8,7,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,28.1/rA:43OO1O1OO1O1OCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s1;s1s8;s2s8;s3s9;s10;s11s12;s4s12;s13;s14;s15s16;s16;s17;s5s18;s20;s18;s21;s6s22s23;s21;s7s23;s25;s26s27;s27;s8;s9;s15;s19;s19;s19;s22;s4;s25;s28;s29;s29;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000122720 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C22H14O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 376.2311999999997 0 1 AuxInfo=1/0/N:29,19,25,28,15,22,27,17,21,13,18,26,24,16,23,12,20,11,14,10,9,8,7,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,28.1/rA:43OO1O1OO1O1OCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s1;s1s8;s2s8;s3s9;s10;s11s12;s4s12;s13;s14;s15s16;s16;s17;s5s18;s20;s18;s21;s6s22s23;s21;s7s23;s25;s26s27;s27;s8;s9;s15;s19;s19;s19;s22;s4;s25;s28;s29;s29;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29548.inp" -scrdir="/scratch/" chk=000122720-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000122720 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000185 0.000054 0.112267 0.026248 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.425470e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2570.1022205956 318 752 318 101 101 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 43 43 43 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 0 376.2311999999997 AuxInfo=1/0/N:29,19,25,28,15,22,27,17,21,13,18,26,24,16,23,12,20,11,14,10,9,8,7,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,28.1/rA:43OO1O1OO1O1OCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s1;s1s8;s2s8;s3s9;s10;s11s12;s4s12;s13;s14;s15s16;s16;s17;s5s18;s20;s18;s21;s6s22s23;s21;s7s23;s25;s26s27;s27;s8;s9;s15;s19;s19;s19;s22;s4;s25;s28;s29;s29;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.622545 0.000000 3.600871 5.563105 0.000000 5.649105 2.593749 6.169897 0.000000 8.313209 6.446636 6.909508 4.404058 0.000000 10.205845 7.248560 9.941749 4.822253 5.495065 0.000000 12.336024 9.297068 11.832750 6.782966 6.111622 2.559320 0.000000 1.510834 2.535666 3.442975 4.311106 6.889073 8.976224 10.995198 0.000000 1.512741 3.527999 2.534691 4.928814 7.284215 9.210635 11.353390 1.500081 0.000000 2.819312 1.274861 4.292731 2.852590 6.044051 7.556451 9.603353 1.512331 2.416395 0.000000 2.829761 4.349654 1.249469 5.052223 6.432026 9.026480 11.014685 2.404441 1.519340 3.087328 0.000000 3.701020 2.445117 3.755544 2.439391 4.866130 6.755253 8.753056 2.392955 2.691623 1.495646 2.616875 0.000000 3.722884 3.759653 2.473796 3.746273 5.030791 7.556780 9.487361 2.710143 2.393059 2.590444 1.538890 1.452660 0.000000 5.082173 2.902490 4.945736 1.375654 3.899655 5.384349 7.324017 3.733248 4.099419 2.517852 3.908731 1.433410 2.479559 0.000000 5.078270 4.907730 2.955539 4.197444 4.290785 7.197124 8.957810 4.095265 3.694006 3.851914 2.529310 2.463323 1.401274 2.822349 0.000000 6.170083 4.334186 5.206487 2.409103 2.869803 4.905953 6.644601 4.860727 4.998578 3.844893 4.408588 2.498346 2.871541 1.432580 2.459637 0.000000 6.163714 5.161311 4.376253 3.703922 3.140500 5.967268 7.590641 5.000587 4.832518 4.362213 3.863901 2.871115 2.473592 2.461361 1.425394 1.421538 0.000000 7.544457 5.230201 6.678422 2.795399 2.416747 3.662906 5.178657 6.192152 6.434484 5.022874 5.900611 3.843796 4.363029 2.513588 3.846353 1.492201 2.552781 0.000000 7.558319 6.655309 5.291280 4.973696 3.079200 6.134039 7.424304 6.452700 6.180272 5.875045 5.050115 4.383908 3.835636 3.866302 2.528059 2.565091 1.513584 3.017963 0.000000 8.508052 6.263854 7.376910 3.901653 1.272747 4.223483 4.974502 7.087177 7.445699 6.029780 6.749473 4.866838 5.245534 3.641833 4.566851 2.575532 3.237407 1.507503 3.242540 0.000000 9.888523 7.368470 8.863597 4.872666 2.420166 3.697365 3.730122 8.455541 8.855664 7.302842 8.218841 6.227219 6.701241 4.906947 6.019246 3.929477 4.647407 2.572034 4.438275 1.496076 0.000000 8.118524 5.482779 7.601493 2.951267 3.646211 2.402907 4.342075 6.837203 7.045492 5.516134 6.720959 4.514173 5.217362 3.131507 4.839062 2.503281 3.626545 1.374837 4.048770 2.496982 2.896634 0.000000 10.320264 7.538917 9.570112 4.954128 3.696815 2.405155 2.441699 8.931435 9.292899 7.640679 8.815122 6.651974 7.276744 5.241329 6.689497 4.407703 5.308156 2.915955 5.192654 2.533123 1.428270 2.520788 0.000000 9.534261 6.697470 9.035263 4.135868 4.194805 1.300709 2.871580 8.227564 8.501798 6.865548 8.178032 5.938579 6.663484 4.526469 6.216496 3.873690 4.918699 2.497492 5.056291 2.923014 2.509120 1.471885 1.457855 0.000000 10.913524 8.485152 9.720656 6.085099 2.868472 4.859117 4.202676 9.454449 9.912877 8.388512 9.180322 7.323820 7.706818 6.080239 6.954570 5.086032 5.625577 3.862500 5.221199 2.511776 1.405179 4.301769 2.454705 3.791841 0.000000 11.709407 8.806309 10.997032 6.243779 4.886570 2.851533 1.370193 10.314842 10.707656 8.995033 10.247856 8.060137 8.709407 6.640336 8.105961 5.840450 6.712344 4.348548 6.478751 3.841438 2.468412 3.835579 1.432826 2.503147 2.832692 0.000000 12.236554 9.631558 11.128535 7.178422 4.297644 5.104181 3.697849 10.772195 11.251189 9.640523 10.564500 8.625229 9.073321 7.323929 8.327536 6.371464 6.968436 5.037846 6.503896 3.833223 2.466079 5.189690 2.854743 4.312549 1.429808 2.459842 0.000000 12.584911 9.761826 11.692631 7.233354 5.113325 4.272285 2.405657 11.145853 11.595274 9.896477 11.029660 8.933317 9.501339 7.549242 8.818026 6.672649 7.419265 5.217988 7.032564 4.334687 2.838652 4.991108 2.470419 3.802802 2.448186 1.421820 1.408350 0.000000 13.376720 10.874060 12.132636 8.504977 5.241768 6.594258 4.949801 11.899242 12.419062 10.846704 11.656873 9.837531 10.210555 8.600457 9.421135 7.634300 8.110888 6.391237 7.540683 5.059090 3.846187 6.664868 4.370075 5.827911 2.549063 3.853709 1.515443 2.544475 0.000000 2.148020 3.161716 3.351745 4.672823 6.624074 9.362025 11.207506 1.101313 2.220189 2.176752 2.566351 2.766001 2.883123 4.020637 4.129044 5.007044 5.045960 6.324645 6.426353 7.007871 8.403495 7.142787 9.037384 8.498513 9.273305 10.415701 10.621840 11.124383 11.646020 0.000000 2.147655 3.476695 3.222492 4.764680 7.511624 8.769171 11.043467 2.209958 1.100852 2.566361 2.186276 2.790127 2.691114 4.034832 3.889423 4.950856 4.888568 6.319770 6.227668 7.494553 8.839749 6.737536 9.118115 8.186666 9.996396 10.512274 11.284323 11.502319 12.534757 3.146047 0.000000 5.476874 5.866839 2.627774 5.292014 4.911207 8.054423 9.741074 4.705961 4.078035 4.732875 2.684251 3.449576 2.148063 3.917190 1.095171 3.450655 2.185581 4.733667 2.719357 5.311559 6.736084 5.741423 7.471170 7.069147 7.569319 8.858646 8.942457 9.501483 9.955226 4.661892 4.339350 0.000000 8.035158 7.086355 5.706800 5.369268 2.475281 6.510117 7.478606 6.852440 6.743665 6.319517 5.552661 4.876183 4.362794 4.327820 3.105682 3.034190 2.156274 3.288731 1.105417 3.004002 4.160553 4.478101 5.167674 5.325899 4.683060 6.388565 6.005050 6.731275 6.887336 6.658074 6.934118 3.242446 0.000000 7.669781 7.246142 5.005384 5.812343 4.106446 7.015445 8.350505 6.728449 6.232435 6.345114 4.981643 4.865812 4.026346 4.607048 2.635101 3.445930 2.168734 4.058726 1.102508 4.338315 5.486127 4.992539 6.201501 6.014232 6.208839 7.448301 7.455999 7.989571 8.430842 6.715215 6.277488 2.387576 1.788954 0.000000 8.274883 7.030300 6.227508 5.065736 3.229940 5.327245 6.569806 7.151711 6.885599 6.397441 5.885066 4.924695 4.592419 4.158636 3.386182 2.768971 2.182986 2.735845 1.104106 3.009384 3.938792 3.494877 4.489504 4.324004 4.806564 5.707716 5.963676 6.334829 7.086148 7.227792 6.790203 3.674416 1.777398 1.789747 0.000000 7.692287 5.065583 7.446888 2.754654 4.563523 2.605502 4.950624 6.523527 6.635176 5.167519 6.485223 4.285408 5.066944 3.027137 4.869276 2.748456 3.861237 2.158295 4.484019 3.506963 3.988981 1.094475 3.485517 2.184928 5.394094 4.683985 6.242159 5.936963 7.730822 6.989577 6.179053 5.792990 5.106507 5.298105 3.972705 0.000000 5.048469 1.673177 6.163568 1.025449 5.288555 5.623180 7.624482 3.783013 4.560565 2.282017 4.974314 2.450758 3.892878 1.964394 4.645562 3.266542 4.425003 3.814695 5.799738 4.882656 5.849166 3.921794 5.908828 5.057466 7.023632 7.151233 8.100500 8.143617 9.401067 4.244923 4.395309 5.720955 6.210304 6.562302 5.976889 3.584095 0.000000 10.773547 8.594181 9.394949 6.353389 2.528449 5.814802 5.297939 9.315928 9.792411 8.384518 8.958754 7.301131 7.554905 6.189076 6.763551 5.177890 5.530795 4.189212 5.073407 2.694415 2.154691 4.913888 3.438214 4.661703 1.095302 3.927893 2.199865 3.445702 2.767036 9.016024 9.989768 7.292902 4.338452 6.013298 4.860749 6.000514 7.259100 0.000000 13.633769 10.733483 12.782705 8.214873 6.191128 4.910191 2.611363 12.195672 12.657035 10.921789 12.113116 9.990114 10.582284 8.594287 9.900611 7.743253 8.496965 6.276685 8.076440 5.428682 3.932610 5.952842 3.449536 4.665345 3.451766 2.164189 2.185705 1.094233 2.778131 12.184904 12.541055 10.576928 7.775807 9.007909 7.340968 6.841128 9.100327 4.368687 0.000000 14.322169 11.692077 13.157368 9.285013 6.267539 6.919062 4.935334 12.842387 13.369506 11.735272 12.649102 10.754387 11.181059 9.472122 10.403886 8.530963 9.064763 7.216834 8.488309 5.970672 4.644897 7.330826 4.897185 6.329452 3.475010 4.075176 2.180330 2.655879 1.102172 12.626310 13.440085 10.956383 7.889133 9.372284 7.954699 8.359822 10.172406 3.839466 2.428755 0.000000 13.245049 10.752865 12.115075 8.516853 5.248940 7.139956 5.633451 11.750376 12.379348 10.745155 11.641969 9.823002 10.232590 8.643055 9.528585 7.782864 8.289807 6.632515 7.841808 5.240130 4.184768 7.023863 4.870737 6.302486 2.852351 4.501838 2.171760 3.282514 1.105902 11.418704 12.574750 10.084646 7.109659 8.761440 7.521917 8.096448 9.351703 2.798025 3.558208 1.787209 0.000000 13.577435 11.303114 12.046989 8.944871 5.288762 7.137841 5.622503 12.125889 12.553988 11.156467 11.675726 10.052034 10.270498 8.876589 9.364780 7.793307 8.079549 6.635883 7.331645 5.255629 4.193874 7.030329 4.871467 6.305013 2.864985 4.494821 2.171912 3.272104 1.106083 11.837545 12.697979 9.786451 6.610278 8.126397 6.901585 8.107034 9.873802 2.823010 3.541291 1.786864 1.776507 0.000000 11.681771 8.637341 11.312891 6.165600 6.086716 1.622016 1.036460 10.392944 10.700889 8.974403 10.444809 8.162315 8.939634 6.749923 8.483837 6.161752 7.164929 4.761837 7.123085 4.862819 3.852211 3.724437 2.431626 2.288234 4.631307 1.948664 4.408333 3.254762 5.773552 10.691633 10.318344 9.300312 7.319673 8.029043 6.259003 4.162756 6.976728 5.704648 3.616058 5.870176 6.413482 6.405824 0.000000 C22H14O7 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 0 376.2311999999997 AuxInfo=1/0/N:29,19,25,28,15,22,27,17,21,13,18,26,24,16,23,12,20,11,14,10,9,8,7,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,28.1/rA:43OO1O1OO1O1OCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s1;s1s8;s2s8;s3s9;s10;s11s12;s4s12;s13;s14;s15s16;s16;s17;s5s18;s20;s18;s21;s6s22s23;s21;s7s23;s25;s26s27;s27;s8;s9;s15;s19;s19;s19;s22;s4;s25;s28;s29;s29;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4030494 0.0780101 0.0718432 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= 107604 LenC2= 16252 LenP2D= 50585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 2.18D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 293 293 295 296 296 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1371.06412915131 -1371.18117391777 -0.117044766465 -1371.32181170681 -0.140637789033 -1370.44747074117 0.874340965641 -1371.46649908744 -1.019028346276 -1371.52872667685 -0.062227589404 -1371.53108351908 -0.002356842230 -1371.53254851137 -0.001464992295 -1371.53258885157 -0.000040340201 -1371.53262687210 -0.000038020530 -1371.53273885564 -0.000111983533 -1371.53273674073 0.000002114905 -1371.53273941157 -0.000002670841 -1371.53273928892 0.000000122656 -1371.53273945410 -0.000000165188 -1371.53273945868 -0.000000004577 -1371.53273945974 -0.000000001057 -1371.53273945980 -0.000000000065 -1371.53273945980 0.000000000006 -1371.53273945982 -0.000000000025 -1371.53273946 20 1.365295676151e+03 -8.342583038690e+03 3.035652402484e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1302894253. IVT= 328252 IEndB= 328252 NGot= 2818572288 MDV= 1531908756 LenX= 1531908756 LenY= 1531807191 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= 50721 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 2818571536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1302579054. 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= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.19D-14 1.00D-09 XBig12= 1.91D+03 3.07D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.19D-14 1.00D-09 XBig12= 4.83D+02 2.88D+00. 129 vectors produced by pass 2 Test12= 2.19D-14 1.00D-09 XBig12= 2.25D+00 1.06D-01. 129 vectors produced by pass 3 Test12= 2.19D-14 1.00D-09 XBig12= 2.00D-03 3.26D-03. 113 vectors produced by pass 4 Test12= 2.19D-14 1.00D-09 XBig12= 6.03D-07 5.47D-05. 32 vectors produced by pass 5 Test12= 2.19D-14 1.00D-09 XBig12= 8.46D-11 6.05D-07. 3 vectors produced by pass 6 Test12= 2.19D-14 1.00D-09 XBig12= 1.73D-14 9.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 664 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 301.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 466.482 8.690 264.728 -1.094 6.963 172.643 898.103 90.205 729.950 20.787 54.189 371.298 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5576.900S 2017-08-27T13:22:35.000+02:00 -18.82509 -18.81488 -18.80926 -18.80320 -18.79540 -18.79147 -18.78347 -10.04174 -10.03382 -10.02032 -10.01935 -10.01833 -10.00526 -9.99844 -9.99531 -9.96931 -9.96679 -9.96619 -9.96445 -9.96039 -9.95732 -9.95515 -9.95384 -9.94755 -9.94187 -9.93676 -9.93618 -9.91668 -9.91455 -1.01718 -1.00819 -1.00036 -0.98990 -0.98670 -0.97642 -0.96693 -0.83339 -0.82227 -0.79577 -0.77254 -0.74166 -0.72392 -0.71298 -0.70961 -0.68617 -0.66644 -0.64770 -0.64205 -0.61123 -0.59489 -0.58467 -0.57628 -0.55471 -0.54911 -0.53343 -0.50469 -0.50020 -0.48797 -0.48233 -0.47812 -0.47435 -0.46345 -0.45332 -0.44315 -0.43402 -0.42983 -0.42159 -0.41954 -0.41554 -0.40768 -0.40474 -0.40058 -0.39896 -0.39588 -0.39257 -0.38335 -0.38065 -0.37840 -0.37341 -0.37216 -0.36324 -0.36105 -0.36090 -0.35351 -0.35179 -0.34773 -0.33688 -0.32530 -0.31986 -0.31048 -0.29471 -0.28580 -0.27996 -0.26349 -0.25641 -0.24978 -0.24605 -0.23774 -0.23384 -0.23158 -0.22878 -0.16888 -0.14667 -0.10963 -0.08917 -0.07588 -0.05140 -0.04353 -0.03197 -0.02181 -0.01333 0.01399 0.05710 0.06720 0.06912 0.07630 0.08132 0.08170 0.08486 0.09037 0.10257 0.10625 0.10778 0.12795 0.12876 0.13161 0.13506 0.13642 0.14336 0.14741 0.14892 0.15588 0.15830 0.16304 0.16468 0.17246 0.17887 0.18895 0.19130 0.19745 0.20897 0.20964 0.21637 0.22277 0.22709 0.22923 0.23237 0.23387 0.23585 0.24237 0.24329 0.24756 0.24932 0.25652 0.25917 0.26324 0.27087 0.28130 0.28613 0.29145 0.29378 0.29823 0.30003 0.30275 0.30726 0.31185 0.31671 0.32286 0.32915 0.33051 0.33761 0.34181 0.34781 0.34990 0.35619 0.35768 0.36428 0.36999 0.37324 0.37702 0.37987 0.38613 0.38683 0.39209 0.39926 0.40309 0.41147 0.42009 0.42170 0.42419 0.43000 0.44714 0.44916 0.45066 0.45485 0.45871 0.46825 0.47293 0.48260 0.48629 0.49888 0.50153 0.50341 0.51647 0.51707 0.52919 0.54147 0.54684 0.55161 0.56019 0.56269 0.57764 0.59057 0.59457 0.60351 0.60719 0.63044 0.64709 0.66397 0.68057 0.68876 0.70004 0.71256 0.72192 0.72523 0.73851 0.74540 0.74902 0.75603 0.76932 0.78130 0.79339 0.80307 0.80641 0.81720 0.82360 0.83892 0.84216 0.86540 0.87143 0.87761 0.87932 0.88842 0.89737 0.91030 0.92763 0.94915 0.95734 0.96557 0.96873 0.97401 0.99054 0.99805 1.00511 1.01654 1.02596 1.03227 1.03906 1.04503 1.04689 1.06192 1.06990 1.08863 1.09959 1.11299 1.12508 1.14418 1.15221 1.16150 1.16521 1.17515 1.18435 1.19449 1.20798 1.25156 1.26667 1.28241 1.28960 1.31342 1.36300 1.37440 1.39069 1.60747 1.62199 1.64379 1.66836 1.72574 1.73960 1.74735 22.21863 22.36446 22.45091 22.47146 22.49523 22.52657 22.54828 22.54948 22.56854 22.57100 22.59035 22.61008 22.61566 22.62822 22.63273 22.67065 22.68735 22.69287 22.69944 22.72681 22.76912 22.77372 41.46108 41.48820 41.51108 41.51377 41.51806 41.52451 41.55146 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 O O O O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.183346 -0.248786 -0.148051 -0.396234 -0.179772 -0.305790 -0.387094 -0.238363 -0.238156 0.149752 0.054104 -0.012092 0.258269 0.040373 -0.633196 0.075472 0.388600 0.292930 -0.841759 -0.171387 0.308798 -0.473007 0.037548 0.137809 -0.540803 0.184392 0.513109 -0.573459 -0.804520 0.281424 0.273729 0.284092 0.286079 0.238424 0.231116 0.284548 0.390765 0.288450 0.271416 0.233911 0.241988 0.240392 0.388326 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 27 28 29 O O O O O O O C C C C C C C C C C C C C C C C C C C C C C -0.183346 -0.248786 -0.148051 -0.005469 -0.179772 -0.305790 0.001233 0.043061 0.035573 0.149752 0.054104 -0.012092 0.258269 0.040373 -0.349104 0.075472 0.388600 0.292930 -0.086141 -0.171387 0.308798 -0.188459 0.037548 0.137809 -0.252353 0.184392 0.513109 -0.302043 -0.088230 0.00000 -1.82325881e+00 1.19940461e+00 -3.38406716e-01 4.66482451e+02 8.69037717e+00 2.64727931e+02 -1.09431089e+00 6.96300151e+00 1.72643235e+02 -5.5094 -1.6004 -0.0009 -0.0008 -0.0007 2.6266 19.3963 28.1228 34.8590 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2288 28.1141 34.8516 52.8893 68.0925 87.6244 104.8212 113.6951 131.1723 137.4886 142.7513 157.5953 169.1291 198.0595 214.7158 230.7210 237.0562 241.3153 250.8597 273.5721 288.7585 314.3085 330.0749 344.3687 371.2011 375.1205 376.9304 385.4535 402.8839 415.8524 426.5113 458.3223 485.0633 521.7615 530.3467 540.0064 546.7460 564.0629 574.4368 589.9829 600.2352 626.8054 635.5165 656.0684 683.0696 703.1715 706.6218 719.6250 737.0423 769.1862 780.1052 793.4590 809.2701 833.8353 849.3878 879.2277 885.1859 901.6071 915.6316 922.9683 936.2420 940.9023 960.0301 979.5637 984.3134 1004.3948 1011.3861 1021.8964 1044.6828 1050.3597 1055.4670 1080.5639 1089.2271 1091.1928 1141.2450 1162.5920 1207.6814 1227.4965 1230.8934 1245.1943 1280.5929 1289.4175 1294.5887 1303.4373 1327.2475 1342.3217 1359.1883 1376.1085 1384.6341 1390.9769 1395.3169 1398.9866 1406.7213 1423.6815 1452.2217 1457.6120 1461.1414 1466.1976 1475.4763 1476.5820 1532.1695 1536.9635 1554.3709 1570.2787 1584.5332 1600.0974 1604.2013 1638.7038 1652.4728 2762.4183 2930.8806 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