Gaussian 09 GINC-KIMIK2019 CBGUSER 000126454 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 359.65269999999975 0 1 AuxInfo=1/0/N:15,26,25,23,24,10,17,14,20,11,22,12,18,8,16,19,21,13,9,1,7,6,3,5,2,4/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,22.1/rA:43ClOOOOO1OCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s8;s10;s2s11;s4s11;s1s9;s9;s13;s12;s5s16s17;s6s16;s19;s4s20;s7s21;s20;s22;s23s24;s5;s8;s10;s10;s14;s14;s15;s15;s15;s17;s3;s23;s24;s25;s26;s26;s26;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13298.inp" -scrdir="/scratch/" chk=000126454.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000126454 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 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 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 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 1 2 2 3 3 4 4 5 5 6 7 7 8 8 8 9 9 10 10 10 11 11 12 13 14 14 15 15 15 16 16 17 17 19 20 20 21 22 23 23 24 24 25 26 26 26 14 8 12 9 36 13 21 18 26 19 22 43 9 10 27 14 15 11 28 29 12 13 17 16 30 31 32 33 34 18 19 18 35 20 21 23 22 24 25 37 25 38 39 40 41 42 1.7844 1.4512 1.3717 1.4326 0.9726 1.3689 1.3731 1.3632 1.4257 1.2221 1.363 0.9727 1.5199 1.5358 1.0989 1.5402 1.5353 1.4814 1.094 1.0943 1.3873 1.3844 1.3819 1.3971 1.0958 1.0953 1.0944 1.096 1.0966 1.407 1.4716 1.396 1.085 1.4713 1.3947 1.3973 1.3963 1.3955 1.3949 1.0863 1.3951 1.0868 1.0862 1.0934 1.0945 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 13 18 22 2 2 2 9 9 10 3 3 3 8 8 14 8 8 8 11 11 28 10 10 12 2 2 11 4 4 11 1 1 1 9 9 30 9 9 9 32 32 33 13 13 18 12 12 18 5 5 16 6 6 16 19 19 21 4 4 20 7 7 21 20 20 25 22 22 25 23 23 24 5 5 5 40 40 41 2 3 4 5 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 12 36 21 26 43 9 10 27 10 27 27 8 14 15 14 15 15 11 28 29 28 29 29 12 13 13 11 17 17 11 16 16 9 30 31 30 31 31 32 33 34 33 34 34 18 19 19 18 35 35 16 17 17 16 20 20 21 23 23 20 22 22 21 24 24 25 37 37 25 38 38 24 39 39 40 41 42 41 42 42 103.9836 107.5572 118.1971 116.9931 109.0537 108.9189 108.7539 106.5767 112.5465 111.067 108.7784 109.126 108.7381 106.3258 113.5884 109.9433 108.858 99.2881 111.4391 113.9624 113.0032 109.2516 109.6111 109.2534 129.9575 120.7142 113.5602 124.3037 122.128 117.8082 124.1962 117.9951 112.7352 107.8325 107.7563 110.8967 111.0701 106.2625 112.6639 111.4611 110.7173 107.9777 108.3077 105.3895 121.1187 118.3809 120.499 117.9292 120.8898 121.1807 122.3253 117.5646 120.1097 121.6837 121.6684 116.6479 118.7403 120.7433 120.5164 123.8358 116.4861 119.6781 120.8385 119.1573 120.0042 119.5498 121.3458 119.1044 120.1043 120.7437 119.1519 120.1471 119.9304 119.9225 108.2944 109.8227 111.6289 108.6217 108.7135 109.6928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 8 8 36 36 36 21 21 13 13 26 26 18 18 18 43 43 2 2 2 10 10 10 27 27 27 2 2 2 9 9 9 27 27 27 3 3 3 8 8 8 15 15 15 3 3 3 8 8 8 14 14 14 8 8 28 28 29 29 10 10 13 13 10 10 12 12 2 2 11 11 4 4 11 11 13 13 19 19 13 13 18 18 12 12 35 35 6 6 16 16 19 19 23 23 19 19 21 21 4 4 20 20 7 7 21 21 20 20 37 37 22 22 38 38 2 2 2 2 2 3 3 3 4 4 4 4 5 5 5 5 5 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 8 8 8 12 12 9 9 9 13 13 21 21 18 18 26 26 26 22 22 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 9 10 27 11 17 8 14 15 11 16 20 22 16 17 40 41 42 21 24 3 14 15 3 14 15 3 14 15 11 28 29 11 28 29 11 28 29 1 30 31 1 30 31 1 30 31 32 33 34 32 33 34 32 33 34 12 13 12 13 12 13 2 17 2 17 4 16 4 16 18 35 18 35 18 19 18 19 5 17 5 17 6 20 6 20 5 16 5 16 21 23 21 23 4 22 4 22 25 37 25 37 7 24 7 24 25 38 25 38 24 39 24 39 23 39 23 39 144.7912 21.8057 -95.3086 -12.5089 168.509 60.7004 -63.694 179.24 179.7686 -0.5138 0.2377 -179.7647 89.9936 -90.2221 -167.2267 74.3049 -47.5833 -179.9851 -0.0244 -64.4389 57.0569 179.308 56.2439 177.7397 -60.0092 178.482 -60.0222 62.2289 -22.0992 -141.4154 93.8959 -142.8767 97.807 -26.8816 93.6019 -25.7144 -150.403 -178.6547 -57.6308 60.2949 59.6332 -179.3429 -61.4171 -63.2168 57.8071 175.7329 -172.2984 -50.7277 66.2438 -54.2981 67.2726 -175.7558 70.7156 -167.7137 -50.7421 14.4326 -168.7608 132.5833 -50.6101 -105.107 71.6996 -1.9643 177.0429 -179.1174 -0.1102 2.7279 -177.0076 179.2208 -0.5147 179.522 -0.6496 0.6238 -179.5479 -179.095 0.4742 0.6222 -179.8086 179.6671 -0.1118 0.107 -179.672 179.8489 -0.1571 -0.5791 179.4149 179.7044 -0.5063 -0.1234 179.6659 179.9078 -0.03 -0.0862 179.976 0.0504 -179.9472 179.9883 -0.0092 179.9508 -0.0462 0.0141 -179.9828 -0.0369 -179.9973 179.9608 0.0004 -179.9576 0.0324 0.0034 179.9934 -0.0102 179.9977 179.9868 -0.0053 0.0015 179.9936 -179.9887 0.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 258 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= 18915 NPrTT= 96737 LenC2= 15586 LenP2D= 48392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 1.67D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00291 0.00485 0.00545 0.00658 0.00925 0.01344 0.01451 0.01662 0.01772 0.01840 0.01873 0.02032 0.02043 0.02128 0.02140 0.02142 0.02150 0.02151 0.02153 0.02155 0.02179 0.02230 0.02240 0.02244 0.02314 0.03641 0.03801 0.03917 0.03990 0.04468 0.04775 0.05132 0.05494 0.05635 0.05725 0.06003 0.06337 0.06926 0.08072 0.08481 0.09025 0.09980 0.10846 0.14414 0.15212 0.15392 0.15957 0.15982 0.16000 0.16002 0.16005 0.16010 0.16045 0.16051 0.16107 0.16161 0.16202 0.16497 0.17049 0.17635 0.20171 0.21140 0.22115 0.22430 0.23046 0.23539 0.24015 0.24568 0.24705 0.24888 0.24915 0.24951 0.24995 0.25068 0.25302 0.25701 0.27971 0.28454 0.29046 0.31300 0.32776 0.33812 0.33883 0.34087 0.34160 0.34187 0.34264 0.34311 0.34327 0.34352 0.34406 0.34460 0.34526 0.34946 0.35197 0.35238 0.35276 0.35476 0.37523 0.38786 0.39939 0.40602 0.40909 0.42398 0.42499 0.44239 0.45140 0.46130 0.46280 0.46331 0.47437 0.47777 0.48075 0.48790 0.50225 0.51263 0.51956 0.52485 0.52826 0.54500 0.83654 0.91367 RFO step: Lambda=-2.02185254D-07. 1 2 3 0.00152610 0.00000298 0.00000000 0.00000173 0.00000113 0.00000113 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 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 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 3.58785 2.89178 2.65201 2.79844 1.88175 2.65416 2.64145 2.62919 2.79589 2.41345 2.64651 1.87010 2.91841 2.93933 2.08773 2.92129 2.89720 2.86293 2.08222 2.09100 2.65865 2.63736 2.64528 2.72632 2.07668 2.07844 2.08394 2.08256 2.08495 2.73956 2.79620 2.67717 2.06207 2.82353 2.67086 2.68437 2.68549 2.66293 2.65184 2.06650 2.68215 2.07429 2.06817 2.08061 2.09054 2.07871 1.85882 1.87386 2.07835 2.11495 1.92797 1.85131 1.84315 1.84487 2.03177 1.92309 1.95499 1.90616 1.83556 1.85286 1.94457 1.95451 1.96311 1.78214 1.95223 1.93874 1.97467 1.92957 1.88619 1.91794 2.30165 2.06151 1.95928 2.17214 2.15141 1.99883 2.14732 2.13684 1.96011 1.84461 1.83162 1.92481 1.95006 1.94848 1.93779 1.92932 1.90715 1.90993 1.89479 1.88372 2.03278 2.06424 2.17902 2.06219 2.14012 2.07973 2.19780 1.96706 2.11821 2.17194 2.08615 2.02459 2.10754 2.09636 2.07927 2.12852 2.03838 2.11597 2.04626 2.16372 2.07321 2.09558 2.05348 2.13412 2.10137 2.08701 2.09480 2.10093 2.09977 2.08248 1.82177 1.92715 1.91554 1.92251 1.95010 1.92455 2.47615 0.30964 -1.76497 -0.16896 2.94462 0.83348 -1.25530 2.94385 -3.08752 0.03310 0.06678 -3.10169 0.79839 -2.35956 2.67319 0.60752 -1.51766 -3.13135 0.00757 -0.99128 1.02886 -3.03848 1.05263 3.07277 -0.99457 -2.98017 -0.96003 1.25581 -0.32165 -2.43823 1.73571 -2.37006 1.79654 -0.31270 1.67822 -0.43836 -2.54760 -3.07812 -1.02569 1.15225 1.14201 -3.08876 -0.91081 -1.06915 0.98328 -3.12196 3.12018 -1.03991 1.03072 -1.08411 1.03899 3.10962 1.12171 -3.03838 -0.96775 0.23442 -2.97973 2.33543 -0.87872 -1.82948 1.23956 -0.04751 3.12171 -3.12786 0.04136 0.05924 -3.06152 3.12347 0.00271 -3.12789 -0.03821 -0.01731 3.07237 3.09875 -0.16475 -0.06545 2.95424 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0.00001 -0.00006 0.00003 0.00004 0.00000 0.00003 -0.00004 -0.00004 -0.00001 0.00003 -0.00002 0.00002 0.00002 -0.00010 -0.00016 0.00013 0.00005 0.00001 0.00008 0.00004 0.00008 -0.00011 -0.00006 0.00002 0.00005 -0.00029 0.00025 0.00004 0.00012 -0.00002 -0.00010 0.00007 -0.00005 -0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00004 0.00004 -0.00001 -0.00002 0.00003 0.00005 0.00043 -0.00012 -0.00022 0.00008 -0.00019 0.00086 0.00076 0.00107 -0.00060 -0.00037 0.00041 0.00023 0.00027 -0.00011 -0.00030 0.00010 -0.00001 0.00115 0.00109 -0.00357 -0.00355 -0.00351 0.00022 0.00019 0.00078 0.00090 0.00091 0.00083 0.00095 0.00096 0.00056 0.00068 0.00069 -0.00062 -0.00066 -0.00061 -0.00081 -0.00086 -0.00081 -0.00071 -0.00076 -0.00071 0.00042 0.00037 0.00039 0.00018 0.00013 0.00016 0.00026 0.00021 0.00024 0.00087 0.00077 0.00084 0.00093 0.00082 0.00090 0.00097 0.00087 0.00094 0.00029 0.00053 0.00035 0.00059 0.00044 0.00068 0.00019 -0.00003 -0.00001 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0.00002 0.00003 0.00008 -0.00003 -0.00006 0.00002 0.00005 -0.00001 0.00004 -0.00002 -0.00001 0.00006 -0.00006 -0.00002 -0.00003 -0.00001 0.00002 0.00006 -0.00001 -0.00008 -0.00011 0.00007 0.00005 0.00002 0.00006 0.00006 0.00018 -0.00020 -0.00005 0.00000 0.00006 -0.00047 0.00039 0.00007 0.00015 0.00002 -0.00017 0.00012 -0.00008 -0.00004 -0.00003 0.00000 0.00003 -0.00002 0.00004 -0.00002 0.00004 0.00002 -0.00006 0.00001 -0.00006 0.00005 -0.00001 -0.00004 0.00005 0.00019 0.00029 -0.00015 -0.00034 -0.00017 0.00019 0.00123 0.00100 0.00130 -0.00069 -0.00047 -0.00020 -0.00025 -0.00027 -0.00007 -0.00005 -0.00038 -0.00033 0.00401 0.00370 -0.00275 -0.00260 -0.00293 0.00024 0.00024 0.00034 0.00036 0.00038 0.00038 0.00040 0.00042 0.00030 0.00032 0.00034 -0.00090 -0.00088 -0.00086 -0.00101 -0.00099 -0.00097 -0.00107 -0.00104 -0.00102 0.00028 0.00024 0.00027 0.00015 0.00011 0.00015 0.00022 0.00017 0.00021 0.00068 0.00061 0.00066 0.00075 0.00068 0.00073 0.00074 0.00067 0.00072 0.00053 0.00075 0.00049 0.00070 0.00053 0.00075 0.00010 -0.00012 -0.00008 -0.00030 -0.00028 -0.00031 -0.00006 -0.00008 -0.00015 0.00016 0.00009 0.00040 0.00059 0.00095 0.00062 0.00098 -0.00115 -0.00082 -0.00157 -0.00124 -0.00129 -0.00139 -0.00087 -0.00098 0.00079 0.00050 0.00050 0.00020 0.00092 0.00074 0.00102 0.00084 -0.00012 -0.00017 0.00006 0.00001 0.00013 0.00011 -0.00005 -0.00007 -0.00003 -0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00006 0.00002 0.00008 0.00004 -0.00003 0.00001 -0.00004 0.00000 3.58803 2.89187 2.65202 2.79837 1.88177 2.65402 2.64144 2.62916 2.79581 2.41330 2.64646 1.87010 2.91837 2.93928 2.08779 2.92127 2.89718 2.86309 2.08224 2.09101 2.65863 2.63747 2.64543 2.72621 2.07670 2.07847 2.08395 2.08260 2.08497 2.73959 2.79647 2.67708 2.06209 2.82365 2.67094 2.68435 2.68550 2.66300 2.65191 2.06652 2.68213 2.07431 2.06818 2.08070 2.09054 2.07874 1.85871 1.87374 2.07840 2.11451 1.92799 1.85136 1.84305 1.84488 2.03200 1.92313 1.95477 1.90628 1.83551 1.85281 1.94459 1.95442 1.96317 1.78203 1.95224 1.93876 1.97469 1.92966 1.88616 1.91788 2.30167 2.06156 1.95927 2.17218 2.15139 1.99882 2.14738 2.13679 1.96009 1.84457 1.83160 1.92483 1.95012 1.94847 1.93771 1.92921 1.90722 1.90998 1.89481 1.88378 2.03285 2.06442 2.17882 2.06214 2.14012 2.07979 2.19733 1.96745 2.11828 2.17209 2.08617 2.02442 2.10766 2.09628 2.07923 2.12849 2.03838 2.11600 2.04624 2.16376 2.07318 2.09562 2.05350 2.13406 2.10138 2.08695 2.09485 2.10092 2.09973 2.08253 1.82196 1.92743 1.91539 1.92217 1.94993 1.92474 2.47739 0.31064 -1.76367 -0.16965 2.94414 0.83328 -1.25556 2.94357 -3.08759 0.03305 0.06640 -3.10202 0.80240 -2.35586 2.67044 0.60492 -1.52059 -3.13111 0.00782 -0.99094 1.02922 -3.03810 1.05301 3.07317 -0.99415 -2.97987 -0.95971 1.25615 -0.32255 -2.43911 1.73485 -2.37108 1.79555 -0.31367 1.67716 -0.43940 -2.54863 -3.07784 -1.02546 1.15253 1.14216 -3.08865 -0.91066 -1.06893 0.98345 -3.12175 3.12086 -1.03930 1.03138 -1.08336 1.03967 3.11035 1.12245 -3.03771 -0.96703 0.23495 -2.97898 2.33592 -0.87801 -1.82895 1.24031 -0.04741 3.12160 -3.12795 0.04106 0.05896 -3.06183 3.12341 0.00263 -3.12804 -0.03805 -0.01722 3.07277 3.09934 -0.16379 -0.06483 2.95522 -3.07075 0.08885 0.20130 -2.92229 -2.91890 0.18807 0.09008 -3.08614 3.10706 -0.05035 0.01525 3.14102 3.00968 -0.12563 -0.09910 3.04877 -0.02953 3.14007 3.10585 -0.00774 -3.13781 0.00669 0.00996 -3.12873 0.02465 -3.11442 3.13963 0.00055 -3.13441 0.00293 0.00448 -3.14136 -0.00508 3.13702 3.13347 -0.00761 -0.00224 3.13885 -3.13956 0.00152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000019 0.007774 0.001527 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.643976e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 4 5 5 6 7 7 8 8 8 9 9 10 10 10 11 11 12 13 14 14 15 15 15 16 16 17 17 19 20 20 21 22 23 23 24 24 25 26 26 26 14 8 12 9 36 13 21 18 26 19 22 43 9 10 27 14 15 11 28 29 12 13 17 16 30 31 32 33 34 18 19 18 35 20 21 23 22 24 25 37 25 38 39 40 41 42 1.8986 1.5303 1.4034 1.4809 0.9958 1.4045 1.3978 1.3913 1.4795 1.2771 1.4005 0.9896 1.5444 1.5554 1.1048 1.5459 1.5331 1.515 1.1019 1.1065 1.4069 1.3956 1.3998 1.4427 1.0989 1.0999 1.1028 1.102 1.1033 1.4497 1.4797 1.4167 1.0912 1.4941 1.4134 1.4205 1.4211 1.4092 1.4033 1.0935 1.4193 1.0977 1.0944 1.101 1.1063 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 9 13 18 22 2 2 2 9 9 10 3 3 3 8 8 14 8 8 8 11 11 28 10 10 12 2 2 11 4 4 11 1 1 1 9 9 30 9 9 9 32 32 33 13 13 18 12 12 18 5 5 16 6 6 16 19 19 21 4 4 20 7 7 21 20 20 25 22 22 25 23 23 24 5 5 5 40 40 41 2 3 4 5 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 12 36 21 26 43 9 10 27 10 27 27 8 14 15 14 15 15 11 28 29 28 29 29 12 13 13 11 17 17 11 16 16 9 30 31 30 31 31 32 33 34 33 34 34 18 19 19 18 35 35 16 17 17 16 20 20 21 23 23 20 22 22 21 24 24 25 37 37 25 38 38 24 39 39 40 41 42 41 42 42 106.5024 107.3641 119.0808 121.1774 110.4644 106.0725 105.6046 105.7035 116.4121 110.1849 112.0128 109.2147 105.1701 106.1613 111.4159 111.9853 112.4778 102.1089 111.8546 111.0817 113.1401 110.5565 108.0708 109.8897 131.875 118.1155 112.2585 124.4544 123.2666 114.5243 123.0322 122.4321 112.3061 105.6882 104.944 110.2837 111.7303 111.64 111.0273 110.5416 109.2715 109.431 108.5637 107.9294 116.4698 118.272 124.8487 118.1548 122.6198 119.1598 125.9247 112.7042 121.3644 124.4429 119.5275 116.0005 120.7529 120.1127 119.1334 121.9549 116.7908 121.236 117.2418 123.972 118.786 120.0681 117.6556 122.276 120.3994 119.5769 120.0233 120.3746 120.308 119.3174 104.38 110.4174 109.7525 110.1517 111.7325 110.2685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 12 8 8 36 36 36 21 21 13 13 26 26 18 18 18 43 43 2 2 2 10 10 10 27 27 27 2 2 2 9 9 9 27 27 27 3 3 3 8 8 8 15 15 15 3 3 3 8 8 8 14 14 14 8 8 28 28 29 29 10 10 13 13 10 10 12 12 2 2 11 11 4 4 11 11 13 13 19 19 13 13 18 18 12 12 35 35 6 6 16 16 19 19 23 23 19 19 21 21 4 4 20 20 7 7 21 21 20 20 37 37 22 22 38 2 2 2 2 2 3 3 3 4 4 4 4 5 5 5 5 5 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 8 8 8 12 12 9 9 9 13 13 21 21 18 18 26 26 26 22 22 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 9 10 27 11 17 8 14 15 11 16 20 22 16 17 40 41 42 21 24 3 14 15 3 14 15 3 14 15 11 28 29 11 28 29 11 28 29 1 30 31 1 30 31 1 30 31 32 33 34 32 33 34 32 33 34 12 13 12 13 12 13 2 17 2 17 4 16 4 16 18 35 18 35 18 19 18 19 5 17 5 17 6 20 6 20 5 16 5 16 21 23 21 23 4 22 4 22 25 37 25 37 7 24 7 24 25 38 25 38 24 39 24 39 23 39 23 141.8732 17.7411 -101.1253 -9.6806 168.714 47.7549 -71.9237 168.6699 -176.9016 1.8967 3.8263 -177.7139 45.7445 -135.1931 153.1627 34.808 -86.9557 -179.4133 0.4339 -56.7962 58.9492 -174.0923 60.3114 176.0569 -56.9846 -170.7513 -55.0058 71.9527 -18.4289 -139.7005 99.4489 -135.7945 102.934 -17.9166 96.1551 -25.1164 -145.967 -176.3631 -58.768 66.0193 65.4321 -176.9728 -52.1854 -61.2576 56.3376 -178.8751 178.7732 -59.5822 59.0559 -62.1148 59.5298 178.168 64.2691 -174.0863 -55.4482 13.4311 -170.726 133.8105 -50.3467 -104.8213 71.0215 -2.7221 178.8611 -179.2134 2.3698 3.3942 -175.4122 178.9615 0.1551 -179.2149 -2.1894 -0.9918 176.0336 177.545 -9.4392 -3.7503 169.2655 -175.875 5.138 11.6231 -167.3639 -167.167 10.8552 5.2111 -176.7667 177.9761 -2.9131 0.845 179.9558 172.3892 -7.2408 -5.7362 174.6338 -1.6853 179.9227 177.9483 -0.4437 -179.7907 0.3767 0.5733 -179.2593 1.4142 -178.4413 179.8858 0.0304 -179.588 0.1683 0.257 -179.9867 -0.2947 179.7369 179.53 -0.4384 -0.1264 179.8423 -179.8816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 359.65269999999975 AuxInfo=1/0/N:15,26,25,23,24,10,17,14,20,11,22,12,18,8,16,19,21,13,9,1,7,6,3,5,2,4/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,22.1/rA:43ClOOOOO1OCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s8;s10;s2s11;s4s11;s1s9;s9;s13;s12;s5s16s17;s6s16;s19;s4s20;s7s21;s20;s22;s23s24;s5;s8;s10;s10;s14;s14;s15;s15;s15;s17;s3;s23;s24;s25;s26;s26;s26;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.710491 0.000000 4.031100 2.857276 0.000000 7.474776 4.661856 5.528148 0.000000 8.271625 4.792149 7.045655 4.869567 0.000000 9.812298 6.343823 8.169027 4.092738 2.603927 0.000000 9.281275 7.070082 7.249854 2.708000 7.395594 5.969419 0.000000 3.222669 1.451213 2.406120 4.361154 5.825132 6.938195 6.399401 0.000000 2.771416 2.417968 1.432596 5.497299 7.070901 8.251889 7.252265 1.519937 0.000000 4.645735 2.428573 2.890948 2.975889 5.592866 6.140298 4.894574 1.535838 2.541487 0.000000 5.441110 2.308079 3.780072 2.357701 4.137039 4.735939 4.873315 2.299508 3.597149 1.481390 0.000000 4.961273 1.371664 3.701314 3.638432 3.612854 4.977254 6.239298 2.224748 3.484832 2.339744 1.387283 0.000000 6.782660 3.601910 4.993835 1.368909 3.698781 3.586678 4.076873 3.665319 4.938569 2.597183 1.384422 2.408958 0.000000 1.784421 2.926581 2.417068 6.858919 7.687406 9.223108 8.739062 2.560475 1.540209 3.928371 4.755667 4.259224 6.138367 0.000000 3.177431 3.775025 2.376145 5.814242 8.247101 9.111098 7.042102 2.501863 1.535313 2.996406 4.383436 4.653211 5.593095 2.501617 0.000000 7.557299 4.115207 5.908323 2.444520 2.426726 2.355518 5.002664 4.594045 5.909148 3.815602 2.384201 2.749117 1.397128 6.929642 6.765268 0.000000 5.973220 2.434678 4.861567 4.196665 2.359749 4.226722 6.902815 3.562657 4.760254 3.661983 2.423485 1.381903 2.829370 5.330776 6.009226 2.428806 0.000000 7.216566 3.672828 5.859698 3.719297 1.363188 2.832843 6.363120 4.561318 5.842987 4.234763 2.774197 2.380273 2.441993 6.595867 6.947224 1.406967 1.396021 0.000000 8.982892 5.585722 7.240077 2.870614 2.885110 1.222124 4.866095 5.993969 7.298541 5.057333 3.725478 4.220695 2.464181 8.378161 8.050053 1.471610 3.778234 2.499371 0.000000 9.527779 6.344154 7.618841 2.441971 4.350759 2.355070 3.665134 6.444230 7.687105 5.242046 4.181071 5.048776 2.796916 8.931952 8.187274 2.504511 4.932535 3.805841 1.471304 0.000000 8.813679 5.907503 6.832850 1.373095 5.092928 3.587402 2.399690 5.714217 6.864891 4.348715 3.608630 4.761285 2.352783 8.218665 7.161993 2.803481 5.033352 4.209856 2.466436 1.394696 0.000000 9.633373 7.013172 7.592184 2.354820 6.474506 4.763914 1.362971 6.605379 7.632510 5.139800 4.712084 5.976018 3.607835 9.066942 7.679347 4.198652 6.378571 5.604218 3.750952 2.413148 1.396305 0.000000 10.905916 7.734802 8.962749 3.704804 5.274882 2.831774 4.158423 7.832859 9.064010 6.599283 5.577117 6.426874 4.193430 10.325710 9.510384 3.798537 6.213524 4.987295 2.493795 1.397290 2.424198 2.795583 0.000000 10.995403 8.290088 8.936775 3.642278 7.128722 5.016795 2.378719 7.962699 9.014325 6.514266 5.982306 7.176137 4.769268 10.439814 9.072564 5.076098 7.412694 6.464210 4.255833 2.784677 2.417790 1.395459 2.418001 0.000000 11.572918 8.603995 9.548888 4.164769 6.616548 4.223851 3.655141 8.499506 9.652859 7.140025 6.342246 7.367541 5.002127 11.007371 9.900071 4.915825 7.341924 6.206393 3.767089 2.412599 2.793455 2.417972 1.394893 1.395109 0.000000 8.675236 5.514240 8.040637 5.601864 1.425720 3.014656 8.030269 6.508567 7.855463 6.379275 4.950010 4.412532 4.502968 8.363438 8.988509 3.264859 3.195876 2.378072 3.497135 4.898209 5.728836 7.065830 5.673200 7.624252 7.019236 0.000000 2.817551 2.055119 3.368008 4.716275 6.148390 7.249384 6.655970 1.098888 2.172217 2.157065 2.818180 2.744855 4.071907 2.829278 2.775286 4.964679 3.961504 4.927575 6.323355 6.756285 6.029226 6.883554 8.120727 8.223647 8.768385 6.608238 0.000000 4.878436 3.299104 3.700822 2.928017 6.215402 6.475289 4.404545 2.187242 3.120712 1.094038 2.158267 3.180263 2.934767 4.479150 3.094179 4.250046 4.439629 4.862684 5.334426 5.294468 4.244501 4.827858 6.584472 6.210641 6.969303 6.853145 2.334945 0.000000 5.181308 3.010325 2.484219 3.161328 6.050520 6.467255 4.792205 2.218432 2.652492 1.094297 2.112108 2.962475 2.994152 4.156383 2.985864 4.221921 4.210546 4.716236 5.367480 5.436492 4.472643 5.138315 6.746142 6.503861 7.199338 7.004963 3.056020 1.788309 0.000000 2.362732 3.921293 2.668259 7.670570 8.641405 10.159950 9.394956 3.505418 2.185629 4.722925 5.661624 5.230912 7.028941 1.095787 2.732380 7.863328 6.297902 7.555657 9.297940 9.802053 9.033689 9.811586 11.187404 11.192744 11.818851 9.379745 3.830794 5.247740 4.757355 0.000000 2.361323 2.630947 2.691284 7.023707 7.151349 8.921209 9.136990 2.843475 2.187418 4.253985 4.769172 3.985970 6.127256 1.095268 3.467429 6.720171 4.842223 6.183422 8.187452 8.902370 8.342293 9.315529 10.296544 10.653444 11.094470 7.837513 3.213826 4.974628 4.502475 1.752871 0.000000 2.869876 4.089443 3.351123 6.014101 8.500395 9.332796 7.161022 2.739533 2.202211 3.302865 4.651555 4.941338 5.828746 2.863261 1.094386 7.004308 6.284683 7.204546 8.268942 8.380375 7.342415 7.824975 9.688830 9.208338 10.053678 9.088274 2.562197 3.108538 3.583280 3.219412 3.873009 0.000000 4.226799 4.145884 2.574148 5.223385 8.225681 8.794996 6.168350 2.825174 2.188568 2.718206 4.185039 4.752224 5.226137 3.463437 1.096038 6.500112 6.125410 6.885969 7.673876 7.641770 6.520198 6.901446 8.911649 8.280803 9.188509 9.036917 3.233964 2.689030 2.448504 3.688250 4.323085 1.771839 0.000000 3.433345 4.586961 2.686298 6.807534 9.165098 10.099525 7.910747 3.460999 2.179692 4.018728 5.385822 5.571648 6.601078 2.673211 1.096647 7.756460 6.895100 7.889241 9.047936 9.182862 8.142946 8.611618 10.497378 9.997291 10.859139 9.949734 3.759359 4.158498 3.845968 2.442598 3.685277 1.776035 1.744100 0.000000 5.983640 2.719506 5.217367 5.281139 2.603703 4.913432 7.986481 4.068609 5.107996 4.486614 3.405824 2.150904 3.914271 5.379714 6.483080 3.420128 1.084998 2.166683 4.663155 5.914432 6.099769 7.454699 7.143268 8.462175 8.326560 3.272632 4.416663 5.303956 5.023310 6.321951 4.704693 6.759518 6.746124 7.286655 0.000000 4.258413 2.473652 0.972611 5.604813 6.435594 7.770877 7.584117 2.562207 1.959322 3.158693 3.676500 3.303933 4.871516 2.592366 3.227735 5.584799 4.283612 5.346206 6.944205 7.489316 6.865134 7.761065 8.837837 9.066518 9.545318 7.469550 3.573971 4.126213 2.855676 2.958963 2.449053 4.106193 3.483074 3.570520 4.515343 0.000000 11.560984 8.273400 9.676106 4.605556 5.173433 2.575349 5.244457 8.526528 9.794452 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6.660747 5.636422 6.502129 4.249529 10.406798 9.645927 3.832300 6.324251 5.107519 2.525865 1.420508 2.443416 2.841987 0.000000 11.189603 8.365062 9.074034 3.689759 7.402419 5.078833 2.480440 8.053412 9.120629 6.553772 6.032711 7.246936 4.850573 10.524744 9.203061 5.150809 7.522164 6.592877 4.326855 2.832708 2.435957 1.409161 2.449079 0.000000 11.827239 8.690981 9.627737 4.208426 6.900711 4.243844 3.762836 8.621216 9.758983 7.193580 6.399628 7.442735 5.072155 11.092429 10.033958 4.966207 7.453778 6.330696 3.813155 2.446337 2.811783 2.454469 1.403293 1.419334 0.000000 9.536935 6.017965 8.331462 5.534671 1.479523 2.821205 7.862518 7.048992 8.354602 6.684363 5.187587 4.792851 4.502705 8.892228 9.515515 3.154900 3.601345 2.501203 3.252702 4.623510 5.555216 6.881989 5.332426 7.354763 6.680305 0.000000 2.834340 2.115987 3.422749 4.860821 6.333321 7.689368 6.644013 1.104780 2.187008 2.219922 2.966556 2.908196 4.254701 2.763132 2.903532 5.251538 4.140272 5.146857 6.637846 7.005362 6.227205 7.043706 8.399299 8.418287 9.016578 7.272439 0.000000 5.000419 3.341931 3.937369 2.947889 6.335879 6.692007 4.277720 2.215726 3.260107 1.101864 2.195755 3.243673 3.009122 4.576013 3.323358 4.391343 4.520495 4.964322 5.466474 5.366076 4.286510 4.841129 6.669909 6.246291 7.036701 7.139497 2.420947 0.000000 5.259875 3.054736 2.668425 3.199757 6.212945 6.562956 4.735762 2.209494 2.689466 1.106508 2.167214 3.033089 3.080739 4.191631 2.951928 4.371030 4.316086 4.849677 5.433181 5.458598 4.508699 5.166906 6.768787 6.527850 7.220870 7.273624 3.077804 1.787414 0.000000 2.437356 3.881172 2.633213 7.743264 8.575090 10.244663 9.425843 3.506164 2.185231 4.804169 5.703103 5.226331 7.079592 1.098929 2.786710 7.954132 6.267661 7.562755 9.346164 9.847389 9.118409 9.915313 11.243885 11.292573 11.896172 9.849838 3.790013 5.395053 4.814398 0.000000 2.427219 2.503335 2.716272 6.979708 7.001466 8.967989 9.041573 2.764948 2.204185 4.232751 4.707248 3.890918 6.064017 1.099862 3.520343 6.716231 4.734898 6.106879 8.164803 8.864786 8.325403 9.311240 10.279476 10.652903 11.086810 8.251143 3.013095 4.964332 4.536177 1.819008 0.000000 2.884029 4.234965 3.389754 6.268806 8.783548 9.767192 7.255564 2.831328 2.186298 3.477227 4.888932 5.173482 6.117041 2.858835 1.102773 7.371263 6.535875 7.506730 8.623165 8.683190 7.619670 8.066449 10.006729 9.469478 10.351687 9.811395 2.750571 3.398219 3.587108 3.188239 3.854738 0.000000 4.312027 4.149273 2.653303 5.297389 8.304409 8.887951 6.166947 2.803013 2.179612 2.767400 4.234670 4.790027 5.312985 3.513165 1.102044 6.630029 6.172145 6.966714 7.740318 7.681442 6.585711 6.968398 8.950676 8.341932 9.237026 9.392107 3.304098 2.867273 2.339799 3.774735 4.359818 1.799779 0.000000 3.608298 4.616383 2.630201 6.910075 9.217985 10.198752 7.947702 3.499231 2.164334 4.118575 5.468694 5.631753 6.706294 2.762115 1.103307 7.901272 6.947290 7.973497 9.125432 9.241429 8.237392 8.712033 10.553756 10.087499 10.929070 10.412484 3.886609 4.391308 3.793259 2.533445 3.784400 1.791114 1.783369 0.000000 6.269638 2.792461 5.173397 5.325024 2.507328 5.109116 8.006148 4.227472 5.208393 4.579088 3.464390 2.190215 3.924036 5.407565 6.621016 3.479268 1.091199 2.168919 4.754354 5.996554 6.190265 7.561441 7.257657 8.576082 8.442277 3.778419 4.584236 5.393845 5.155507 6.293945 4.615712 7.009141 6.809217 7.352694 0.000000 4.426586 2.292268 0.995780 5.531542 6.204994 7.553656 7.549672 2.528553 2.016117 3.165536 3.556766 3.099489 4.741998 2.648220 3.267601 5.462140 4.056052 5.154196 6.739880 7.319090 6.785239 7.737853 8.672564 9.017121 9.430439 7.579426 3.522834 4.181805 2.925582 3.035130 2.540229 4.146799 3.508065 3.578487 4.320618 0.000000 11.848556 8.326493 9.625823 4.610538 5.413940 2.489875 5.332916 8.644316 9.854177 7.421384 6.263646 6.953529 4.877048 11.018588 10.448055 4.156459 6.561586 5.235386 2.697228 2.157712 3.420244 3.935029 1.093547 3.454733 2.191800 5.012115 9.078143 7.521046 7.556248 11.866464 10.796210 10.836050 9.803701 11.347297 7.395669 9.209751 0.000000 11.872540 9.247880 9.794870 4.570171 8.496100 6.153651 2.741338 8.811809 9.815435 7.287986 6.924605 8.194572 5.820709 11.257293 9.751660 6.218818 8.550746 7.664993 5.424511 3.930367 3.432960 2.171996 3.441300 1.097667 2.185962 8.430760 9.148145 6.880601 7.207316 11.990101 11.462775 9.979978 8.836150 10.606475 9.615509 9.819977 4.364539 0.000000 12.919156 9.765789 10.689070 5.302538 7.716584 4.912741 4.650415 9.715319 10.846666 8.285947 7.484629 8.500376 6.145874 12.183305 11.105665 5.948970 8.446269 7.266052 4.695723 3.441169 3.906159 3.439079 2.171884 2.175654 1.094427 7.374994 10.105753 8.116874 8.293420 12.981472 12.169460 11.423203 10.289389 11.989552 9.406315 10.484859 2.539637 2.504439 0.000000 9.964433 6.564558 8.955119 6.594757 2.051907 3.778949 8.955240 7.718894 8.977200 7.522281 6.048608 5.462586 5.500435 9.358520 10.221361 4.182547 4.162816 3.307089 4.330594 5.711175 6.655176 7.982196 6.358247 8.434706 7.713456 1.101010 7.900770 8.020978 8.136477 10.302696 8.622284 10.506627 10.185091 11.086689 4.055362 8.145231 5.948543 9.506739 8.357499 0.000000 9.205191 5.908476 8.361060 5.232446 2.134196 3.189413 7.460563 6.790872 8.199149 6.409259 4.970838 4.701748 4.286659 8.754439 9.277849 3.111526 3.691378 2.674165 3.310409 4.492863 5.282271 6.549651 5.246757 7.065622 6.499011 1.106267 6.869109 6.716522 7.117677 9.768103 8.183990 9.458612 9.158624 10.236949 3.980082 7.689437 5.061312 8.109084 7.225430 1.809773 0.000000 10.345002 6.704830 8.815247 5.526951 2.121093 2.063369 7.664879 7.652404 8.941636 7.096677 5.587437 5.394394 4.678978 9.607802 10.033275 3.257163 4.288395 2.995111 2.855217 4.154298 5.289474 6.549304 4.628652 6.838563 6.002799 1.100005 7.956460 7.524939 7.578291 10.539458 9.017814 10.381059 9.801442 10.927398 4.602983 8.086996 4.146806 7.905708 6.600971 1.821847 1.810236 0.000000 10.056664 7.973018 8.208148 3.676839 8.501324 6.830245 0.989613 7.215085 8.073989 5.704727 5.796368 7.189628 5.080520 9.549166 7.762110 5.994275 7.906187 7.381851 5.761455 4.442088 3.247187 1.977313 4.713219 2.545380 3.953402 8.730047 7.499299 5.110452 5.575804 10.220030 9.928389 7.909570 6.812543 8.593076 8.994593 8.425466 5.798029 2.383428 4.669467 9.826033 8.314164 8.475938 0.000000 0.3123361 0.1013930 0.0809619 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= 284 284 284 284 284 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 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= 18915 NPrTT= 96737 LenC2= 15467 LenP2D= 47780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 2.19D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 282 282 282 282 282 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1643.57982833941 -1643.04586326511 0.533965074299 -1643.51818751823 -0.472324253118 -1643.62259368091 -0.104406162678 -1643.99953372517 -0.376940044260 -1644.00707264491 -0.007538919735 -1644.01341659951 -0.006343954603 -1644.01472163945 -0.001305039943 -1644.01497247993 -0.000250840476 -1644.01501603051 -0.000043550580 -1644.01501856726 -0.000002536754 -1644.01492184384 0.000096723422 -1644.01493668097 -0.000014837127 -1644.01493232318 0.000004357782 -1644.01493716171 -0.000004838525 -1644.01493733957 -0.000000177861 -1644.01493734156 -0.000000001990 -1644.01493734179 -0.000000000231 -1644.01493734185 -0.000000000056 -1644.01493734183 0.000000000020 -1644.01493734 20 1.639308249775e+03 -8.835726596618e+03 3.065137098181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295872 IEndB= 295872 NGot= 939524096 MDV= 939336371 LenX= 939336371 LenY= 939244726 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.54270389e-01 1.40026719e+00 5.51887604e-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 17 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010663154 -0.003131352 0.035423203 -0.010860090 -0.015000159 -0.008832819 -0.004170206 0.012861812 -0.017546541 -0.009759774 0.013685041 0.001098058 0.003743171 -0.013684166 -0.025918465 0.048078066 -0.057851797 -0.002983726 -0.030664018 0.009316958 0.001228455 -0.018912238 0.031193777 0.015174743 -0.014631843 0.016602782 0.020150926 0.001641127 0.003096084 0.003531263 0.006751217 0.013660876 0.003552432 0.017103806 -0.013018515 -0.004858257 -0.023011815 -0.012041825 -0.001746765 0.004852288 -0.006702995 -0.033582051 0.002615846 0.007228004 -0.003171738 0.032495291 0.001443425 0.001687871 -0.007632418 -0.014919393 -0.002567929 -0.019060846 0.004117719 0.003331910 -0.029236487 0.032873828 0.002491182 -0.006246192 -0.007520709 -0.001546602 0.007583940 0.009363877 0.000705475 0.015699363 0.005965752 0.000348617 0.014710223 0.000602637 0.000041982 0.006384270 -0.001817512 -0.000239284 0.009818368 -0.005442556 -0.000541334 0.006254135 -0.009249889 0.013008156 -0.003675804 0.000177793 0.004754929 0.000487878 0.004810419 0.001724070 -0.004734971 0.006120510 -0.004857030 -0.000365444 0.006378716 -0.001385534 0.003626907 -0.006522658 0.000884886 -0.001188005 -0.001962531 0.005283886 0.005951929 -0.000217363 -0.001638683 -0.005493311 -0.001120035 -0.001741439 -0.000930129 -0.005684010 -0.000577868 0.004591020 -0.017383719 -0.009508760 -0.002927162 -0.007482469 -0.000705092 0.001214760 0.007959805 0.000655825 0.005710702 0.000609562 -0.000030842 0.003317932 -0.002126551 -0.003586457 -0.008132317 -0.003395749 0.006222936 0.004317508 0.003800066 0.005202373 0.005346476 0.014406512 0.001064035 0.057851797 0.012936792 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1644.05191795925 -1644.05346101884 -0.001543059599 -1644.05343539154 0.000025627308 -1644.05347117324 -0.000035781705 -1644.05347222237 -0.000001049124 -1644.05354344440 -0.000071222036 -1644.05355307996 -0.000009635560 -1644.05355071032 0.000002369639 -1644.05355334584 -0.000002635515 -1644.05355343527 -0.000000089427 -1644.05355343791 -0.000000002644 -1644.05355343809 -0.000000000176 -1644.05355343815 -0.000000000062 -1644.05355343821 -0.000000000057 -1644.05355344 14 1.637276195701e+03 -8.740097050662e+03 3.018589766662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295872 IEndB= 295872 NGot= 939524096 MDV= 939336371 LenX= 939336371 LenY= 939244726 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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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0.81387 0.74260 0.40076 0.91209 0.89027 0.84717 -0.02543 -0.08352 0.24399 1.17443 0.81376 0.77363 0.34186 0.76612 0.97548 0.80415 0.02979 -0.13975 0.18236 1.17440 0.81363 0.76448 0.41851 0.91184 0.80039 0.82886 -0.02100 0.07197 0.19497 1.17451 0.81395 0.73385 0.81039 0.89756 0.96570 0.71237 0.17156 0.24849 0.12673 1.17420 0.81428 0.72446 0.70328 0.93933 0.84835 0.94019 0.22507 0.12141 0.21542 1.17423 0.81385 0.73685 0.47416 0.90517 0.87910 0.85612 -0.07368 -0.12311 0.27777 1.17425 0.81406 0.74076 0.58005 0.90659 0.93078 0.82357 0.18143 0.18069 0.25321 1.17448 0.81384 0.77017 0.37879 0.92622 0.79473 0.79085 -0.03859 -0.03032 0.18708 1.17451 0.81371 0.77696 0.36192 0.90021 0.87478 0.72926 0.06624 0.05814 0.16572 1.17430 0.81381 0.74929 0.45429 0.92710 0.89465 0.80689 -0.10174 -0.16687 0.23563 1.17433 0.81375 0.76681 0.33927 0.74734 0.96058 0.85690 0.07204 -0.02385 0.19625 1.17438 0.81390 0.76792 0.32681 0.90555 0.81601 0.83076 -0.01960 0.02195 0.19887 1.17436 0.81403 0.75059 0.57142 0.91083 0.94607 0.76236 0.11905 0.13316 0.21884 1.17433 0.81411 0.74565 0.55646 0.89587 0.93100 0.80315 0.03642 0.15682 0.26461 1.17439 0.81413 0.75313 0.53203 0.94203 0.90182 0.76719 0.14071 -0.03921 0.23169 1.17438 0.81431 0.75066 0.69697 0.84514 0.92811 0.85269 0.13874 0.18181 0.14024 0.51317 0.22277 0.50913 0.23186 0.50647 0.22622 0.50888 0.20668 0.50818 0.20095 0.50629 0.26591 0.51087 0.24629 0.50750 0.25522 0.50635 0.21122 0.47975 0.16212 0.50896 0.20832 0.51223 0.26251 0.51482 0.25075 0.51401 0.25576 0.51240 0.27921 0.50326 0.20439 0.48335 0.15357 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 Cl 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 H H H H H H H H H H H H H H H H H -0.080361 -0.306340 -0.443750 -0.245059 -0.267106 -0.260584 -0.409712 -0.102285 0.272252 -0.508753 0.083995 0.278173 0.041948 -0.655098 -0.705992 0.079542 -0.585396 0.232751 0.078558 0.212656 0.096577 0.163453 -0.400704 -0.378415 -0.217907 -0.523038 0.264066 0.259007 0.267301 0.284438 0.290866 0.227808 0.242835 0.237272 0.282429 0.358128 0.282715 0.225262 0.234421 0.230228 0.208391 0.292349 0.363077 0.00000 8.86403536e-01 1.44429514e+00 6.95530464e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2530 3.6710 1.7679 4.6560 -152.9430 -142.0427 -163.8386 15.8001 11.4445 -2.0350 -0.0016 10.8988 -10.8972 15.8001 11.4445 -2.0350 356.5693 55.2661 -43.2483 117.4521 72.8338 -51.5022 70.7458 -12.2576 27.4733 -18.2467 -12255.8510 -3203.3085 -605.7405 632.5857 591.0218 517.1097 -95.2404 132.6594 -26.0709 -2368.3865 -2320.3888 -743.0676 26.9865 161.5163 112.8978 0 -1644.0535534 3.541E-9 3.746E-5 -0.0011855,8.1029598,-8.1017743,11.7469942,8.5086757,-1.5129816 C01 [X(C19H17Cl1O6)] 0.8864035 1.4442951 0.6955305 @ -0.000001231 0.000002823 -0.000009081 -0.000007924 0.000016431 -0.000043873 -0.000018829 0.000030205 0.000043492 -0.000024088 -0.000070999 -0.000014374 0.000096030 0.000054378 -0.000109038 0.000003015 0.000064424 -0.000000209 -0.000012191 -0.000025046 -0.000001232 -0.000053197 0.000008859 -0.000009259 0.000041687 -0.000011178 -0.000044477 -0.000016627 0.000035760 0.000019420 0.000013566 -0.000033330 -0.000009998 -0.000018463 0.000026707 0.000011911 0.000058798 0.000041406 0.000012124 -0.000025581 -0.000013716 0.000055854 -0.000003595 0.000015122 -0.000003677 -0.000039022 0.000095366 -0.000001328 0.000039047 -0.000041243 0.000033659 -0.000106017 -0.000114645 0.000026861 0.000101184 -0.000180768 0.000014436 0.000003144 0.000009497 -0.000022823 -0.000006272 0.000068257 0.000014944 -0.000035411 0.000041813 0.000009241 -0.000033822 -0.000031155 -0.000006366 0.000055749 -0.000045194 -0.000012078 0.000015307 0.000046945 0.000004674 -0.000052952 0.000062860 0.000015960 0.000022697 0.000015435 0.000026137 0.000002658 0.000014714 0.000002043 -0.000011016 0.000010111 -0.000008916 -0.000007072 0.000008308 -0.000016149 0.000006662 -0.000011010 -0.000012766 0.000002140 -0.000010645 0.000014593 0.000016349 0.000001375 -0.000002691 -0.000010637 -0.000005465 -0.000008026 -0.000003915 -0.000009743 0.000009068 -0.000000702 -0.000023617 -0.000007078 0.000005449 -0.000005803 -0.000003470 -0.000005046 0.000019608 0.000001191 0.000009277 -0.000008091 -0.000003169 -0.000018208 -0.000027207 0.000047362 0.000015006 -0.000018710 0.000021720 -0.000000012 -0.000020274 -0.000031814 0.000004065 0.000017437 -0.000002805 359.65269999999975 AuxInfo=1/0/N:15,26,25,23,24,10,17,14,20,11,22,12,18,8,16,19,21,13,9,1,7,6,3,5,2,4/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,22.1/rA:43ClOOOOO1OCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s8;s10;s2s11;s4s11;s1s9;s9;s13;s12;s5s16s17;s6s16;s19;s4s20;s7s21;s20;s22;s23s24;s5;s8;s10;s10;s14;s14;s15;s15;s15;s17;s3;s23;s24;s25;s26;s26;s26;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000126454 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H17ClO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 359.65269999999975 0 1 AuxInfo=1/0/N:15,26,25,23,24,10,17,14,20,11,22,12,18,8,16,19,21,13,9,1,7,6,3,5,2,4/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,22.1/rA:43ClOOOOO1OCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s8;s10;s2s11;s4s11;s1s9;s9;s13;s12;s5s16s17;s6s16;s19;s4s20;s7s21;s20;s22;s23s24;s5;s8;s10;s10;s14;s14;s15;s15;s15;s17;s3;s23;s24;s25;s26;s26;s26;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4283.inp" -scrdir="/scratch/" chk=000126454-Freq.chk nprocshared=4 mem=3GB #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 000126454 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 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 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 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| 0.000194 0.000051 0.101216 0.023047 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.197108e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2440.1775606658 302 704 302 98 98 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 0 359.65269999999975 AuxInfo=1/0/N:15,26,25,23,24,10,17,14,20,11,22,12,18,8,16,19,21,13,9,1,7,6,3,5,2,4/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,22.1/rA:43ClOOOOO1OCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s8;s10;s2s11;s4s11;s1s9;s9;s13;s12;s5s16s17;s6s16;s19;s4s20;s7s21;s20;s22;s23s24;s5;s8;s10;s10;s14;s14;s15;s15;s15;s17;s3;s23;s24;s25;s26;s26;s26;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.906250 0.000000 4.145244 2.809715 0.000000 7.640037 4.684462 5.655135 0.000000 8.501373 4.817367 7.005873 5.015700 0.000000 10.288440 6.539324 8.156566 4.187792 2.982592 0.000000 9.268215 7.021983 7.389330 2.692373 7.571074 6.067666 0.000000 3.326208 1.530264 2.466443 4.422499 5.967188 7.215820 6.331604 0.000000 2.867481 2.456685 1.480868 5.591408 7.152421 8.428927 7.257671 1.544356 0.000000 4.768289 2.457968 3.063412 2.994484 5.705729 6.306745 4.809909 1.555427 2.634661 0.000000 5.633845 2.333366 3.854590 2.355363 4.224823 4.893038 4.818234 2.388139 3.687729 1.514998 0.000000 5.200161 1.403384 3.685588 3.649855 3.629171 5.145443 6.206776 2.351858 3.564730 2.392666 1.406894 0.000000 6.994125 3.624839 5.076164 1.404520 3.781869 3.695777 4.095196 3.768445 5.044425 2.658145 1.395632 2.403695 0.000000 1.898606 2.909245 2.404337 6.912655 7.670476 9.377896 8.716954 2.553080 1.545879 3.981942 4.796201 4.280590 6.188497 0.000000 3.291928 3.847548 2.409845 5.953134 8.388112 9.324156 7.073131 2.551142 1.533134 3.114613 4.512854 4.772978 5.752328 2.559785 0.000000 7.884030 4.230033 5.995661 2.502640 2.530657 2.440942 5.052440 4.797651 6.080104 3.950971 2.487742 2.832454 1.442708 7.044281 6.982198 0.000000 6.235860 2.480285 4.816585 4.234704 2.337585 4.424235 6.918056 3.704549 4.843167 3.737734 2.469703 1.399823 2.833522 5.344605 6.134762 2.499322 0.000000 7.498395 3.739303 5.863616 3.777851 1.391306 3.035177 6.420639 4.724550 5.958072 4.334373 2.841038 2.416200 2.459177 6.641165 7.108570 1.449712 1.416695 0.000000 9.325156 5.689465 7.244663 2.919030 3.121765 1.277140 4.935134 6.177490 7.422915 5.155165 3.803446 4.297578 2.508618 8.466460 8.217026 1.479685 3.873136 2.596656 0.000000 9.793826 6.411938 7.651449 2.458167 4.590150 2.396764 3.719227 6.567813 7.781422 5.290390 4.218831 5.097754 2.829778 8.996131 8.318738 2.521973 5.012249 3.897310 1.494148 0.000000 9.024610 5.971821 6.949105 1.397798 5.317347 3.672492 2.408915 5.812170 6.973181 4.389564 3.646199 4.815428 2.415564 8.295857 7.303838 2.870651 5.119966 4.314237 2.527786 1.413356 0.000000 9.796576 7.076624 7.754137 2.400844 6.727213 4.863343 1.400472 6.677762 7.737243 5.168703 4.753902 6.039103 3.692075 9.146189 7.809009 4.289661 6.480590 5.730103 3.839119 2.469857 1.421100 0.000000 11.199604 7.827364 8.996177 3.738951 5.561108 2.842515 4.240719 7.975074 9.168451 6.660747 5.636422 6.502129 4.249529 10.406798 9.645927 3.832300 6.324250 5.107519 2.525865 1.420508 2.443415 2.841987 0.000000 11.189603 8.365062 9.074033 3.689759 7.402419 5.078832 2.480440 8.053411 9.120629 6.553772 6.032710 7.246935 4.850573 10.524744 9.203060 5.150809 7.522163 6.592877 4.326855 2.832707 2.435956 1.409161 2.449079 0.000000 11.827239 8.690981 9.627737 4.208426 6.900712 4.243844 3.762836 8.621215 9.758983 7.193580 6.399628 7.442735 5.072156 11.092429 10.033958 4.966208 7.453777 6.330696 3.813155 2.446337 2.811782 2.454469 1.403293 1.419334 0.000000 9.536936 6.017966 8.331463 5.534671 1.479524 2.821205 7.862519 7.048992 8.354602 6.684364 5.187587 4.792851 4.502706 8.892228 9.515516 3.154900 3.601345 2.501204 3.252702 4.623511 5.555217 6.881989 5.332426 7.354763 6.680305 0.000000 2.834340 2.115988 3.422749 4.860821 6.333321 7.689368 6.644014 1.104781 2.187008 2.219923 2.966557 2.908196 4.254701 2.763131 2.903532 5.251539 4.140273 5.146857 6.637846 7.005362 6.227206 7.043707 8.399300 8.418287 9.016579 7.272440 0.000000 5.000419 3.341930 3.937369 2.947889 6.335879 6.692006 4.277720 2.215726 3.260107 1.101864 2.195756 3.243673 3.009121 4.576012 3.323358 4.391343 4.520494 4.964321 5.466474 5.366076 4.286510 4.841129 6.669909 6.246291 7.036701 7.139498 2.420948 0.000000 5.259875 3.054735 2.668424 3.199756 6.212945 6.562955 4.735762 2.209493 2.689466 1.106508 2.167214 3.033089 3.080738 4.191630 2.951928 4.371030 4.316086 4.849676 5.433181 5.458598 4.508699 5.166906 6.768788 6.527850 7.220870 7.273624 3.077805 1.787414 0.000000 2.437356 3.881172 2.633213 7.743264 8.575090 10.244662 9.425843 3.506164 2.185231 4.804169 5.703104 5.226332 7.079592 1.098929 2.786711 7.954132 6.267661 7.562755 9.346164 9.847389 9.118410 9.915313 11.243885 11.292573 11.896172 9.849839 3.790013 5.395053 4.814398 0.000000 2.427219 2.503334 2.716272 6.979708 7.001466 8.967989 9.041572 2.764948 2.204185 4.232751 4.707248 3.890919 6.064016 1.099862 3.520343 6.716231 4.734898 6.106879 8.164803 8.864786 8.325404 9.311239 10.279476 10.652902 11.086810 8.251144 3.013094 4.964332 4.536177 1.819008 0.000000 2.884029 4.234964 3.389753 6.268805 8.783548 9.767191 7.255563 2.831328 2.186297 3.477226 4.888932 5.173482 6.117040 2.858835 1.102773 7.371262 6.535875 7.506729 8.623165 8.683189 7.619669 8.066449 10.006728 9.469477 10.351687 9.811395 2.750571 3.398219 3.587107 3.188239 3.854737 0.000000 4.312027 4.149272 2.653303 5.297389 8.304409 8.887950 6.166947 2.803013 2.179612 2.767400 4.234670 4.790027 5.312985 3.513164 1.102043 6.630029 6.172144 6.966714 7.740319 7.681442 6.585711 6.968399 8.950676 8.341931 9.237026 9.392107 3.304099 2.867273 2.339800 3.774735 4.359817 1.799779 0.000000 3.608297 4.616383 2.630200 6.910075 9.217985 10.198752 7.947701 3.499231 2.164334 4.118575 5.468694 5.631753 6.706294 2.762115 1.103308 7.901272 6.947290 7.973496 9.125432 9.241429 8.237392 8.712033 10.553756 10.087499 10.929070 10.412484 3.886609 4.391308 3.793259 2.533445 3.784399 1.791113 1.783368 0.000000 6.269638 2.792461 5.173397 5.325024 2.507328 5.109116 8.006148 4.227472 5.208394 4.579088 3.464391 2.190215 3.924036 5.407565 6.621017 3.479268 1.091200 2.168919 4.754355 5.996555 6.190266 7.561441 7.257658 8.576082 8.442277 3.778420 4.584237 5.393845 5.155507 6.293946 4.615712 7.009142 6.809217 7.352694 0.000000 4.426586 2.292268 0.995780 5.531541 6.204995 7.553656 7.549672 2.528553 2.016117 3.165537 3.556766 3.099490 4.741998 2.648219 3.267601 5.462140 4.056052 5.154196 6.739881 7.319091 6.785240 7.737853 8.672565 9.017120 9.430439 7.579427 3.522834 4.181805 2.925582 3.035130 2.540228 4.146799 3.508065 3.578487 4.320618 0.000000 11.848556 8.326493 9.625822 4.610538 5.413940 2.489875 5.332916 8.644316 9.854177 7.421385 6.263646 6.953529 4.877048 11.018587 10.448055 4.156459 6.561585 5.235386 2.697228 2.157711 3.420244 3.935028 1.093546 3.454732 2.191800 5.012115 9.078143 7.521046 7.556248 11.866464 10.796210 10.836050 9.803701 11.347297 7.395669 9.209752 0.000000 11.872540 9.247880 9.794870 4.570171 8.496100 6.153651 2.741338 8.811808 9.815435 7.287986 6.924604 8.194571 5.820709 11.257293 9.751660 6.218819 8.550745 7.664993 5.424511 3.930366 3.432959 2.171996 3.441300 1.097667 2.185962 8.430760 9.148145 6.880601 7.207316 11.990101 11.462774 9.979977 8.836150 10.606474 9.615509 9.819977 4.364539 0.000000 12.919156 9.765789 10.689069 5.302538 7.716585 4.912741 4.650414 9.715318 10.846666 8.285947 7.484628 8.500375 6.145874 12.183304 11.105664 5.948970 8.446269 7.266052 4.695724 3.441169 3.906158 3.439079 2.171883 2.175654 1.094426 7.374994 10.105753 8.116873 8.293419 12.981472 12.169459 11.423202 10.289389 11.989552 9.406315 10.484859 2.539637 2.504439 0.000000 9.964433 6.564558 8.955118 6.594757 2.051907 3.778949 8.955240 7.718894 8.977200 7.522281 6.048608 5.462585 5.500434 9.358520 10.221361 4.182546 4.162816 3.307089 4.330593 5.711175 6.655176 7.982196 6.358247 8.434706 7.713456 1.101010 7.900770 8.020978 8.136477 10.302696 8.622284 10.506626 10.185090 11.086689 4.055361 8.145231 5.948542 9.506738 8.357499 0.000000 9.205192 5.908477 8.361061 5.232446 2.134197 3.189413 7.460563 6.790872 8.199149 6.409260 4.970838 4.701748 4.286660 8.754439 9.277849 3.111526 3.691378 2.674166 3.310409 4.492864 5.282272 6.549651 5.246756 7.065622 6.499011 1.106267 6.869110 6.716522 7.117677 9.768103 8.183990 9.458612 9.158624 10.236949 3.980082 7.689438 5.061311 8.109083 7.225430 1.809773 0.000000 10.345002 6.704830 8.815247 5.526951 2.121094 2.063369 7.664879 7.652404 8.941636 7.096678 5.587437 5.394393 4.678978 9.607802 10.033275 3.257163 4.288394 2.995112 2.855217 4.154298 5.289474 6.549304 4.628652 6.838562 6.002799 1.100005 7.956460 7.524939 7.578291 10.539458 9.017814 10.381058 9.801443 10.927398 4.602983 8.086996 4.146806 7.905708 6.600971 1.821846 1.810237 0.000000 10.056664 7.973018 8.208147 3.676839 8.501324 6.830245 0.989613 7.215084 8.073988 5.704727 5.796367 7.189628 5.080520 9.549166 7.762110 5.994275 7.906186 7.381851 5.761455 4.442088 3.247186 1.977312 4.713219 2.545380 3.953402 8.730047 7.499299 5.110452 5.575804 10.220030 9.928389 7.909569 6.812544 8.593075 8.994594 8.425466 5.798028 2.383428 4.669466 9.826032 8.314164 8.475938 0.000000 C19H17ClO6 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 0 359.65269999999975 AuxInfo=1/0/N:15,26,25,23,24,10,17,14,20,11,22,12,18,8,16,19,21,13,9,1,7,6,3,5,2,4/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,22.1/rA:43ClOOOOO1OCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s8;s10;s2s11;s4s11;s1s9;s9;s13;s12;s5s16s17;s6s16;s19;s4s20;s7s21;s20;s22;s23s24;s5;s8;s10;s10;s14;s14;s15;s15;s15;s17;s3;s23;s24;s25;s26;s26;s26;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3123361 0.1013930 0.0809619 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= 18915 NPrTT= 96737 LenC2= 15467 LenP2D= 47780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 2.19D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 282 282 282 282 282 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1643.64088252747 -1643.15135730753 0.489525219940 -1643.65388638823 -0.502529080697 -1643.93441275419 -0.280526365965 -1644.02474799539 -0.090335241202 -1644.04935714151 -0.024609146114 -1644.05233394539 -0.002976803884 -1644.05329069062 -0.000956745224 -1644.05337234719 -0.000081656573 -1644.05338024512 -0.000007897936 -1644.05350638457 -0.000126139450 -1644.05351770653 -0.000011321961 -1644.05351065808 0.000007048452 -1644.05351889444 -0.000008236359 -1644.05351923537 -0.000000340925 -1644.05351924483 -0.000000009460 -1644.05351924527 -0.000000000442 -1644.05351924541 -0.000000000139 -1644.05351924541 -0.000000000005 -1644.05351925 19 1.637276427144e+03 -8.740097666658e+03 3.018590159603e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296368 IEndB= 296368 NGot= 402653184 MDV= 402464963 LenX= 402464963 LenY= 402373318 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652448 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 8.32D+02 1.74D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 3.26D+02 2.38D+00. 129 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 9.11D-01 7.81D-02. 129 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 6.62D-04 2.59D-03. 107 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 1.41D-07 3.22D-05. 15 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 2.80D-11 4.71D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 6.04D-15 7.15D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 641 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.379 -6.730 279.019 8.674 8.003 134.264 632.247 24.266 570.643 35.415 42.813 241.391 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7786.400S Sat Jul 1 04:43:10 2017 -100.69164 -18.83872 -18.81489 -18.81259 -18.79129 -18.77831 -18.74365 -9.99714 -9.99238 -9.99157 -9.99127 -9.98915 -9.98820 -9.98273 -9.97902 -9.95919 -9.93670 -9.93569 -9.93293 -9.93173 -9.92813 -9.92595 -9.92434 -9.91648 -9.91639 -9.89907 -9.17029 -6.99587 -6.98268 -6.98220 -1.02813 -0.99503 -0.99057 -0.96794 -0.94670 -0.93820 -0.80644 -0.79470 -0.77916 -0.74625 -0.72701 -0.71708 -0.70705 -0.69115 -0.67563 -0.63377 -0.63313 -0.61435 -0.61227 -0.58067 -0.56386 -0.54551 -0.53287 -0.52270 -0.50947 -0.49114 -0.48625 -0.46997 -0.46832 -0.45297 -0.44519 -0.43799 -0.42876 -0.42693 -0.41882 -0.41405 -0.40562 -0.40080 -0.38717 -0.38038 -0.37275 -0.36861 -0.36393 -0.36211 -0.35874 -0.35518 -0.35312 -0.35129 -0.34745 -0.34535 -0.34398 -0.33247 -0.32578 -0.31996 -0.31019 -0.30855 -0.30046 -0.29591 -0.27407 -0.26627 -0.25567 -0.25497 -0.24065 -0.23596 -0.21908 -0.21135 -0.20309 -0.19706 -0.09874 -0.06127 -0.04314 -0.03761 -0.03533 0.00572 0.01019 0.01849 0.03767 0.04841 0.06081 0.07290 0.08294 0.08961 0.09764 0.09852 0.10949 0.11827 0.12114 0.12316 0.12646 0.12967 0.13873 0.14064 0.14554 0.14993 0.15291 0.15438 0.15694 0.16961 0.17383 0.17822 0.17899 0.19062 0.19216 0.19845 0.20622 0.20706 0.21315 0.22163 0.22532 0.23085 0.23499 0.24211 0.24644 0.24746 0.25472 0.26509 0.26745 0.26876 0.27513 0.28158 0.28753 0.29184 0.29449 0.30296 0.30770 0.31590 0.31918 0.32634 0.32904 0.33323 0.33517 0.34472 0.34992 0.35170 0.36060 0.36329 0.37241 0.37457 0.37734 0.37917 0.38206 0.38643 0.39252 0.39651 0.40245 0.40566 0.41430 0.41769 0.42854 0.43425 0.44490 0.45340 0.45482 0.47340 0.47864 0.48313 0.49278 0.49904 0.51006 0.51513 0.52058 0.53257 0.53957 0.54173 0.56826 0.57640 0.59284 0.59753 0.60426 0.60953 0.61689 0.63018 0.63684 0.64909 0.66229 0.67177 0.68989 0.69415 0.70160 0.71162 0.72839 0.73256 0.75825 0.77274 0.77844 0.79557 0.80221 0.82295 0.83355 0.84004 0.84577 0.85516 0.85988 0.87918 0.88369 0.88750 0.89336 0.91014 0.93374 0.93497 0.95026 0.95914 0.96366 0.97116 0.98125 1.00005 1.01152 1.01634 1.03188 1.03416 1.04716 1.05431 1.07451 1.08241 1.09347 1.10169 1.10704 1.13052 1.13612 1.14104 1.14561 1.16726 1.17426 1.18723 1.19748 1.21918 1.22495 1.23139 1.25477 1.26177 1.26820 1.31369 1.34087 1.37815 1.43423 1.47025 1.67341 1.70849 1.72367 1.74007 1.79935 1.83288 5.91094 5.91250 5.93319 8.67083 22.25130 22.41013 22.44500 22.51275 22.52223 22.52886 22.56300 22.57405 22.57612 22.60715 22.62004 22.62888 22.64825 22.66536 22.67765 22.71291 22.71900 22.76825 22.80475 41.50074 41.51362 41.51596 41.55527 41.56456 41.57928 217.54325 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 Cl 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 H H H H H H H H H H H H H H H H H -0.080365 -0.306323 -0.443758 -0.245076 -0.267144 -0.260638 -0.409705 -0.102204 0.272185 -0.508632 0.084082 0.278246 0.042043 -0.655113 -0.706064 0.079347 -0.585538 0.233005 0.078597 0.212563 0.096630 0.163430 -0.400732 -0.378379 -0.217961 -0.523032 0.264025 0.258955 0.267269 0.284439 0.290874 0.227833 0.242830 0.237294 0.282458 0.358130 0.282723 0.225249 0.234432 0.230222 0.208377 0.292345 0.363081 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 Cl 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 -0.080365 -0.306323 -0.085628 -0.245076 -0.267144 -0.260638 -0.046623 0.161820 0.272185 0.017592 0.084082 0.278246 0.042043 -0.079800 0.001893 0.079347 -0.303080 0.233005 0.078597 0.212563 0.096630 0.163430 -0.118009 -0.153131 0.016471 0.207912 0.00000 7.65378662e-01 -1.51998725e+00 -6.78139272e-01 3.50378902e+02 -6.73020398e+00 2.79019161e+02 8.67435310e+00 8.00256952e+00 1.34264253e+02 -9.6708 -4.5154 -2.7670 -0.0020 -0.0012 -0.0011 24.0043 31.3341 39.6936 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 23.9752 31.3287 39.6867 56.6448 65.5626 79.3786 91.7839 111.2943 121.4912 160.0996 167.7467 174.3249 183.4896 195.4224 212.0792 230.6944 239.3004 253.3954 272.8520 281.4451 291.3407 301.6994 328.6594 349.1253 357.2401 360.9087 368.0036 403.5674 418.8697 432.4315 474.7699 490.1878 494.1796 503.1529 510.2583 540.8940 551.3880 580.0875 595.0200 617.0475 623.6694 645.0941 656.5217 678.8263 689.8215 716.3800 722.2475 762.3156 770.2220 799.6457 812.8345 824.9708 831.8277 861.2300 871.6843 885.5895 893.2278 907.5246 946.9222 959.0063 971.9854 976.3763 978.9499 1024.8698 1038.9558 1057.5873 1067.5636 1095.3146 1108.2229 1130.5874 1139.4861 1145.6705 1151.8745 1167.2054 1173.4704 1186.5815 1208.2734 1225.9103 1228.2977 1252.2329 1259.2772 1267.7957 1272.1658 1294.6548 1306.7087 1323.5783 1360.3795 1367.5140 1391.1356 1394.3625 1411.1748 1427.1534 1437.5653 1446.7310 1451.8527 1455.5477 1465.5452 1475.4555 1478.0792 1482.8413 1486.3659 1547.6889 1581.6140 1600.6036 1621.1395 1644.8047 2982.7191 2999.1460 3006.5562 3037.8027 3066.0666 3080.7160 3096.3706 3105.5074 3114.8371 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