Gaussian 09 GINC-KIMIK2068 CBGUSER 000186413 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 303.2219031999998 0 1 AuxInfo=1/0/N:16,17,24,21,20,22,15,14,18,23,10,11,12,9,8,19,13,7,5,4,6,1,3,2/CRV: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/rA:43FOOCC3CC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s4;s5;s6;s7s8;s5;s7;s10;s11s12;s8;s9;s10;s11;s12;s1s13;s14;s15s20;s18;s19s22;s2;s4;s6;s14;s15;s16;s16;s16;s17;s17;s17;s3;s18;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22099.inp" -scrdir="/scratch/" chk=000186413.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000186413 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 19 16 16 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 1 1 1 1 1 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 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 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 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 21 22 22 23 24 24 24 19 6 24 4 35 5 6 25 7 10 8 26 9 11 9 14 15 12 16 13 17 13 18 19 20 27 21 28 29 30 31 32 33 34 22 36 23 21 37 38 23 39 40 41 42 43 1.3351 1.4448 1.4398 1.4347 0.9821 1.5136 1.5541 1.1183 1.436 1.3798 1.5059 1.1147 1.4792 1.3891 1.4099 1.3999 1.4061 1.4421 1.4965 1.4422 1.4939 1.423 1.432 1.4355 1.3969 1.0893 1.3965 1.0899 1.0993 1.0999 1.1037 1.1016 1.0982 1.101 1.3715 1.0931 1.375 1.3981 1.0882 1.0891 1.4189 1.0894 1.089 1.0982 1.0937 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 3 3 3 5 5 6 4 4 7 2 2 2 4 4 8 5 5 9 6 6 9 7 7 8 5 5 12 7 7 13 10 10 13 11 11 12 8 8 20 9 9 21 10 10 10 29 29 30 11 11 11 32 32 33 12 12 22 1 1 13 14 14 21 15 15 20 18 18 23 19 19 22 2 2 2 41 41 42 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 35 5 6 25 6 25 25 7 10 10 4 8 26 8 26 26 9 11 11 9 14 14 8 15 15 12 16 16 13 17 17 13 18 18 12 19 19 20 27 27 21 28 28 29 30 31 30 31 31 32 33 34 33 34 34 22 36 36 13 23 23 21 37 37 20 38 38 23 39 39 22 40 40 41 42 43 42 43 43 114.4369 110.4325 111.4208 108.2363 102.5933 114.4997 110.9101 108.4634 119.1032 119.9225 120.8657 108.5866 105.6402 110.5684 111.9257 108.6777 111.3918 117.2249 119.6991 123.076 119.5011 119.8742 120.5526 120.0289 121.4159 118.4423 119.4646 120.5942 119.9393 119.1754 120.5623 120.1798 119.4941 120.5687 119.926 119.6181 124.8048 115.5464 120.1167 119.9795 119.9035 120.6574 119.9918 119.3458 111.0931 112.8739 111.4313 107.0979 107.7447 106.3022 112.4906 112.7522 111.2665 107.2787 104.6741 107.9309 121.7148 118.1602 120.1247 119.9045 115.5949 124.4824 119.6904 120.0964 120.2082 120.2699 119.7743 119.9557 119.9011 121.2017 118.8959 118.4197 121.858 119.7202 102.1297 110.6721 111.0574 110.6354 110.6241 111.3764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 6 6 6 35 35 35 3 3 6 6 25 25 3 3 3 5 5 5 25 25 25 4 4 10 10 4 4 7 7 2 2 4 4 26 26 5 5 11 11 5 5 9 9 6 6 14 14 6 6 9 9 7 7 8 8 5 5 16 16 5 5 5 12 12 12 7 7 17 17 7 7 7 13 13 13 10 10 18 18 10 10 13 13 11 11 12 12 8 8 27 27 9 9 28 28 12 12 36 36 1 1 13 13 14 14 37 37 18 18 39 39 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 6 6 6 24 24 24 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 16 16 13 13 13 13 17 17 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 23 23 23 23 4 8 26 41 42 43 5 6 25 7 10 7 10 7 10 2 8 26 2 8 26 2 8 26 9 11 9 11 12 16 12 16 9 14 9 14 9 14 8 15 8 15 13 17 13 17 7 15 7 15 20 27 20 27 21 28 21 28 13 18 13 18 29 30 31 29 30 31 12 19 12 19 32 33 34 32 33 34 11 19 11 19 22 36 22 36 1 23 1 23 21 37 21 37 20 38 20 38 23 39 23 39 22 40 22 40 15 38 15 38 19 40 19 40 89.3429 -150.4423 -29.8044 -179.7594 62.4419 -61.8025 51.1702 -75.5765 169.887 -104.2848 79.4703 18.9591 -157.2858 142.099 -34.1459 -161.0706 82.7001 -40.7432 73.9887 -42.2406 -165.6839 -50.4593 -166.6887 69.8681 17.4646 -162.5986 -166.3269 13.6099 172.4781 -7.0161 -3.6995 176.8063 -87.1925 95.8764 30.8087 -146.1224 152.7085 -24.2226 -31.205 144.8713 148.8605 -35.0632 -15.1581 161.544 164.7749 -18.523 5.3239 -170.8682 -177.7663 6.0416 173.9173 -5.888 -2.981 177.2136 178.8936 -1.9241 -4.9696 174.2127 -4.1625 177.0594 175.335 -3.443 81.6002 -158.0852 -38.5545 -97.8916 22.423 141.9537 7.3021 -170.5902 -169.4129 12.6948 -14.243 107.2387 -131.3304 162.426 -76.0923 45.3385 2.422 -179.4961 -178.792 -0.7101 178.6374 -1.591 -0.1354 179.6363 0.6443 179.0233 -177.3248 1.0541 -1.269 179.5359 178.5365 -0.6586 0.8299 -179.2321 -178.3576 1.5804 0.7299 -179.6991 -179.0373 0.5337 177.9371 -1.5366 -0.5048 -179.9785 2.3454 -177.5925 -178.4605 1.6017 -0.4177 179.0675 -179.9986 -0.5133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 258 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= 16653 NPrTT= 85639 LenC2= 14780 LenP2D= 47121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.06D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00299 0.00628 0.00847 0.01100 0.01182 0.01213 0.01365 0.01489 0.01537 0.01561 0.01632 0.01725 0.01796 0.01828 0.01853 0.01974 0.01999 0.02060 0.02088 0.02101 0.02113 0.02121 0.02125 0.02133 0.02142 0.02173 0.02281 0.02339 0.03252 0.04315 0.05189 0.05462 0.07016 0.07069 0.07100 0.07311 0.07339 0.07408 0.07855 0.09910 0.10570 0.12609 0.14703 0.15477 0.15851 0.15978 0.15996 0.15997 0.15998 0.15999 0.16000 0.16003 0.16028 0.16037 0.16056 0.16087 0.16176 0.16300 0.16498 0.16840 0.18973 0.21958 0.22094 0.22500 0.22528 0.22837 0.24349 0.24441 0.24563 0.24747 0.24897 0.24998 0.25789 0.26259 0.28018 0.29220 0.30483 0.31304 0.31682 0.32103 0.32549 0.32879 0.33212 0.33444 0.33557 0.33692 0.33773 0.33895 0.33922 0.33946 0.34417 0.34542 0.34570 0.34849 0.34880 0.34905 0.34928 0.34988 0.35131 0.35746 0.37249 0.38510 0.38821 0.39266 0.39737 0.39874 0.40435 0.41035 0.42054 0.42519 0.43553 0.44451 0.45523 0.45866 0.46888 0.47684 0.48852 0.49302 0.50319 0.51210 0.52240 0.62854 RFO step: Lambda=-6.36357801D-08. 1 2 3 0.00136777 0.00000329 0.00000000 0.00000303 0.00000026 0.00000026 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 2.67853 2.79357 2.77023 2.80682 1.87554 2.88201 2.93065 2.07961 2.74143 2.64736 2.85427 2.10170 2.82520 2.67168 2.69517 2.66589 2.68952 2.73219 2.87549 2.73789 2.88097 2.75258 2.71135 2.71429 2.66822 2.07166 2.66531 2.06647 2.09270 2.08859 2.07687 2.07849 2.08860 2.08306 2.63750 2.06449 2.62643 2.67245 2.06969 2.07047 2.68880 2.06837 2.06644 2.08171 2.09936 2.09618 1.98365 1.88586 1.97704 1.91389 1.79196 1.95919 1.92138 1.89165 2.06005 2.10165 2.11994 1.95972 1.87916 1.90987 1.90677 1.87570 1.93323 2.03662 2.10110 2.14512 2.05723 2.11615 2.10865 2.08843 2.13509 2.05598 2.07854 2.12317 2.08098 2.06575 2.11408 2.09838 2.08443 2.10709 2.09092 2.10398 2.16777 2.01102 2.10579 2.07832 2.09907 2.11534 2.08759 2.07970 1.95322 1.93098 1.95395 1.86945 1.89681 1.85483 1.93519 1.97632 1.91816 1.89374 1.88287 1.85363 2.12412 2.08089 2.07817 2.09169 2.01263 2.17835 2.07949 2.10190 2.10156 2.09967 2.08747 2.09596 2.09030 2.10536 2.08747 2.07112 2.08372 2.12824 1.84301 1.94393 1.96147 1.91049 1.90043 1.90299 1.21867 -2.96495 -0.86255 2.91858 0.84624 -1.29496 0.94996 -1.25366 3.02134 -1.69724 1.50314 0.48211 -2.60069 2.59096 -0.49184 -2.93490 1.26479 -0.83379 1.13455 -0.94894 -3.04752 -0.99135 -3.07484 1.10977 0.25105 -2.91808 -2.94999 0.16407 3.02816 -0.14754 -0.05259 3.05489 -1.41797 1.77482 0.71470 -2.37570 2.77761 -0.31279 -0.52909 2.51825 2.64080 -0.59505 -0.16661 2.86817 2.94568 -0.30273 0.01079 -3.04078 3.10142 0.04985 3.07772 -0.05987 -0.01117 3.13443 -3.09983 0.00571 -0.05083 3.05471 -0.04720 3.13593 3.12767 0.02761 1.95638 -2.24350 -0.17812 -1.21937 0.86393 2.92931 0.06707 -3.04210 -2.96870 0.20531 -0.20469 1.92872 -2.28481 2.82810 -1.32167 0.74799 0.04030 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0.00030 0.00032 0.00013 0.00015 -0.00032 -0.00064 -0.00015 -0.00047 0.00007 0.00001 0.00006 -0.00001 0.00003 0.00003 0.00004 0.00004 -0.00002 0.00001 -0.00004 -0.00002 0.00001 0.00010 0.00032 0.00041 -0.00020 -0.00003 -0.00014 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00013 -0.00004 0.00005 -0.00013 -0.00001 0.00016 -0.00007 0.00003 0.00003 0.00004 -0.00001 0.00000 0.00004 0.00000 -0.00001 -0.00002 0.00005 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00001 0.00004 -0.00005 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00003 0.00001 0.00003 0.00004 0.00006 0.00003 -0.00007 0.00012 -0.00002 -0.00001 -0.00004 0.00004 -0.00004 0.00000 0.00000 0.00009 -0.00016 0.00005 0.00005 -0.00004 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00003 0.00002 -0.00005 0.00003 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00006 0.00008 -0.00002 0.00005 -0.00004 0.00000 -0.00008 -0.00002 0.00010 -0.00007 0.00010 -0.00002 -0.00004 0.00003 0.00001 0.00005 0.00002 -0.00007 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00004 -0.00005 0.00004 0.00000 -0.00004 0.00008 -0.00006 -0.00005 0.00007 -0.00001 -0.00003 0.00013 0.00026 0.00017 0.00153 0.00143 0.00154 -0.00063 -0.00057 -0.00055 0.00006 0.00004 -0.00003 -0.00005 -0.00010 -0.00012 0.00018 0.00003 0.00001 0.00020 0.00006 0.00004 0.00025 0.00011 0.00009 -0.00006 -0.00004 -0.00004 -0.00002 -0.00009 0.00007 -0.00011 0.00005 -0.00009 0.00001 -0.00001 0.00009 0.00007 0.00017 0.00009 0.00009 0.00008 0.00008 0.00005 0.00013 0.00007 0.00014 -0.00004 -0.00003 -0.00014 -0.00013 0.00000 -0.00002 0.00010 0.00009 0.00009 0.00010 0.00009 0.00010 0.00021 0.00003 0.00006 -0.00012 0.00094 0.00101 0.00105 0.00110 0.00117 0.00121 0.00006 -0.00004 -0.00002 -0.00012 -0.00012 -0.00028 -0.00025 -0.00004 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0.00007 -0.00002 0.00007 -0.00005 -0.00001 0.00005 -0.00004 0.00001 0.00002 -0.00003 0.00011 -0.00019 0.00006 0.00004 -0.00012 0.00009 -0.00004 0.00000 0.00015 -0.00011 -0.00001 0.00002 -0.00004 -0.00003 0.00007 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00004 0.00001 0.00004 -0.00006 -0.00004 -0.00001 0.00014 0.00006 -0.00008 -0.00007 0.00240 0.00236 0.00243 0.00352 0.00348 0.00347 -0.00180 -0.00185 -0.00186 -0.00035 -0.00004 -0.00022 0.00009 -0.00034 -0.00002 0.00020 0.00030 0.00008 0.00014 0.00025 0.00003 0.00026 0.00037 0.00015 0.00001 0.00030 -0.00031 -0.00002 -0.00019 -0.00014 0.00013 0.00018 0.00036 0.00041 -0.00011 -0.00006 0.00026 0.00030 0.00011 0.00016 -0.00019 -0.00014 -0.00005 0.00000 0.00026 0.00031 0.00000 -0.00004 -0.00005 -0.00009 0.00000 -0.00003 0.00005 0.00002 0.00004 0.00008 0.00009 0.00012 -0.00017 -0.00019 -0.00022 -0.00023 0.00115 0.00114 0.00117 0.00119 0.00119 0.00122 0.00000 -0.00011 -0.00004 -0.00015 -0.00072 -0.00090 -0.00078 -0.00067 -0.00086 -0.00073 0.00011 0.00021 0.00012 0.00022 -0.00035 -0.00049 -0.00036 -0.00050 -0.00013 0.00021 -0.00023 0.00011 0.00000 -0.00001 0.00003 0.00002 -0.00004 -0.00004 -0.00007 -0.00007 0.00017 0.00025 0.00030 0.00039 0.00003 0.00009 -0.00030 -0.00023 -0.00001 -0.00001 0.00001 0.00001 0.00016 0.00009 0.00007 0.00001 2.67863 2.79388 2.77018 2.80702 1.87553 2.88197 2.93059 2.07962 2.74149 2.64736 2.85420 2.10162 2.82523 2.67160 2.69518 2.66589 2.68950 2.73221 2.87546 2.73798 2.88092 2.75255 2.71136 2.71428 2.66824 2.07166 2.66532 2.06647 2.09264 2.08867 2.07689 2.07855 2.08861 2.08302 2.63749 2.06449 2.62641 2.67244 2.06970 2.07047 2.68882 2.06837 2.06644 2.08171 2.09935 2.09622 1.98368 1.88583 1.97702 1.91401 1.79199 1.95915 1.92133 1.89161 2.06016 2.10153 2.11993 1.95921 1.87924 1.90992 1.90694 1.87591 1.93324 2.03659 2.10110 2.14515 2.05725 2.11614 2.10864 2.08842 2.13509 2.05599 2.07854 2.12321 2.08094 2.06576 2.11408 2.09837 2.08444 2.10702 2.09099 2.10396 2.16784 2.01098 2.10578 2.07837 2.09903 2.11535 2.08761 2.07968 1.95333 1.93079 1.95401 1.86949 1.89670 1.85492 1.93515 1.97631 1.91832 1.89363 1.88286 1.85365 2.12408 2.08085 2.07824 2.09172 2.01260 2.17836 2.07950 2.10189 2.10156 2.09966 2.08747 2.09597 2.09029 2.10540 2.08743 2.07114 2.08377 2.12818 1.84297 1.94392 1.96161 1.91055 1.90034 1.90291 1.22107 -2.96260 -0.86012 2.92210 0.84972 -1.29149 0.94816 -1.25551 3.01947 -1.69759 1.50311 0.48189 -2.60059 2.59062 -0.49187 -2.93471 1.26509 -0.83371 1.13469 -0.94869 -3.04749 -0.99108 -3.07447 1.10992 0.25106 -2.91778 -2.95030 0.16405 3.02797 -0.14769 -0.05246 3.05507 -1.41761 1.77523 0.71459 -2.37576 2.77786 -0.31249 -0.52897 2.51841 2.64061 -0.59519 -0.16666 2.86817 2.94594 -0.30242 0.01079 -3.04082 3.10137 0.04976 3.07772 -0.05989 -0.01112 3.13445 -3.09979 0.00578 -0.05075 3.05483 -0.04738 3.13574 3.12745 0.02738 1.95753 -2.24236 -0.17695 -1.21818 0.86512 2.93053 0.06707 -3.04221 -2.96874 0.20516 -0.20541 1.92781 -2.28558 2.82743 -1.32253 0.74726 0.04041 -3.13071 3.14086 -0.03026 3.10837 -0.02756 0.00846 -3.12747 0.03609 -3.14118 -3.07475 0.03117 -0.02793 3.13718 3.10964 -0.00844 0.01294 3.14040 -3.09280 0.03467 0.01585 -3.13791 -3.13139 -0.00197 3.09895 -0.02759 -0.00841 -3.13495 0.02704 -3.10035 -3.13805 0.01773 -0.01614 3.11000 3.13750 -0.01955 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000010 0.009460 0.001368 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.995254e-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 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 21 22 22 23 24 24 24 19 6 24 4 35 5 6 25 7 10 8 26 9 11 9 14 15 12 16 13 17 13 18 19 20 27 21 28 29 30 31 32 33 34 22 36 23 21 37 38 23 39 40 41 42 43 1.4174 1.4783 1.4659 1.4853 0.9925 1.5251 1.5508 1.1005 1.4507 1.4009 1.5104 1.1122 1.495 1.4138 1.4262 1.4107 1.4232 1.4458 1.5216 1.4488 1.5245 1.4566 1.4348 1.4363 1.412 1.0963 1.4104 1.0935 1.1074 1.1052 1.099 1.0999 1.1052 1.1023 1.3957 1.0925 1.3898 1.4142 1.0952 1.0956 1.4228 1.0945 1.0935 1.1016 1.1109 1.1093 -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 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 6 4 3 3 3 5 5 6 4 4 7 2 2 2 4 4 8 5 5 9 6 6 9 7 7 8 5 5 12 7 7 13 10 10 13 11 11 12 8 8 20 9 9 21 10 10 10 29 29 30 11 11 11 32 32 33 12 12 22 1 1 13 14 14 21 15 15 20 18 18 23 19 19 22 2 2 2 41 41 42 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 35 5 6 25 6 25 25 7 10 10 4 8 26 8 26 26 9 11 11 9 14 14 8 15 15 12 16 16 13 17 17 13 18 18 12 19 19 20 27 27 21 28 28 29 30 31 30 31 31 32 33 34 33 34 34 22 36 36 13 23 23 21 37 37 20 38 38 23 39 39 22 40 40 41 42 43 42 43 43 113.6546 108.0519 113.2759 109.6576 102.672 112.2531 110.0872 108.3837 118.0323 120.4156 121.4637 112.2837 107.6681 109.4276 109.2501 107.4695 110.7661 116.6896 120.3841 122.9063 117.8708 121.2466 120.8165 119.6581 122.3314 117.7992 119.0914 121.6489 119.2313 118.3585 121.1281 120.2283 119.4293 120.7273 119.8008 120.5493 124.2039 115.2231 120.653 119.0789 120.2676 121.2 119.61 119.1583 111.911 110.6372 111.9531 107.1114 108.6793 106.2741 110.8782 113.2347 109.9027 108.5035 107.8808 106.2049 121.7031 119.226 119.0701 119.8452 115.3154 124.8101 119.1458 120.4298 120.4106 120.3023 119.603 120.0897 119.7653 120.6281 119.603 118.6667 119.3885 121.939 105.5965 111.3791 112.3839 109.4629 108.8866 109.033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 6 6 6 35 35 35 3 3 6 6 25 25 3 3 3 5 5 5 25 25 25 4 4 10 10 4 4 7 7 2 2 4 4 26 26 5 5 11 11 5 5 9 9 6 6 14 14 6 6 9 9 7 7 8 8 5 5 16 16 5 5 5 12 12 12 7 7 17 17 7 7 7 13 13 13 10 10 18 18 10 10 13 13 11 11 12 12 8 8 27 27 9 9 28 28 12 12 36 36 1 1 13 13 14 14 37 37 18 18 39 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 6 6 6 24 24 24 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 16 16 13 13 13 13 17 17 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 23 23 23 4 8 26 41 42 43 5 6 25 7 10 7 10 7 10 2 8 26 2 8 26 2 8 26 9 11 9 11 12 16 12 16 9 14 9 14 9 14 8 15 8 15 13 17 13 17 7 15 7 15 20 27 20 27 21 28 21 28 13 18 13 18 29 30 31 29 30 31 12 19 12 19 32 33 34 32 33 34 11 19 11 19 22 36 22 36 1 23 1 23 21 37 21 37 20 38 20 38 23 39 23 39 22 40 22 40 15 38 15 38 19 40 19 69.8246 -169.8792 -49.4206 167.2221 48.4861 -74.1958 54.4287 -71.8296 173.1098 -97.2448 86.1237 27.623 -149.0084 148.4509 -28.1805 -168.1576 72.4669 -47.7725 65.005 -54.3704 -174.6098 -56.7999 -176.1754 63.5853 14.3839 -167.1938 -169.0218 9.4005 173.501 -8.4535 -3.013 175.0325 -81.2435 101.6899 40.9492 -136.1174 159.145 -17.9216 -30.3144 144.2851 151.3067 -34.0938 -9.5458 164.3341 168.7752 -17.3449 0.6183 -174.2237 177.6981 2.8561 176.3403 -3.4302 -0.6402 179.5893 -177.6074 0.3269 -2.9125 175.0219 -2.7045 179.6756 179.202 1.5821 112.0922 -128.5431 -10.2057 -69.8649 49.4998 167.8372 3.8429 -174.2998 -170.094 11.7634 -11.7279 110.5073 -130.9098 162.0384 -75.7263 42.8566 2.309 -179.389 179.9513 -1.7467 178.1168 -1.5513 0.5056 -179.1624 2.0754 -179.9884 -176.1565 1.7797 -1.6 179.7476 178.1677 -0.4847 0.7435 179.9342 -177.2 1.9907 0.8984 -179.8035 -179.433 -0.135 177.5554 -1.586 -0.4644 -179.6058 1.5498 -177.6369 -179.7975 1.0158 -0.9336 178.1848 179.7611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 303.2219031999998 AuxInfo=1/0/N:16,17,24,21,20,22,15,14,18,23,10,11,12,9,8,19,13,7,5,4,6,1,3,2/CRV: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/rA:43FOOCC3CC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s4;s5;s6;s7s8;s5;s7;s10;s11s12;s8;s9;s10;s11;s12;s1s13;s14;s15s20;s18;s19s22;s2;s4;s6;s14;s15;s16;s16;s16;s17;s17;s17;s3;s18;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.056854 0.000000 7.392106 3.651326 0.000000 6.581758 2.436020 1.434741 0.000000 5.106603 3.116683 2.436325 1.513598 0.000000 7.104577 1.444821 2.422666 1.554119 2.580159 0.000000 4.298458 3.305701 3.416282 2.543100 1.435987 2.894414 0.000000 6.597223 2.351246 3.147375 2.535897 2.920565 1.505892 2.502687 0.000000 5.299215 3.159278 3.527940 2.876914 2.488707 2.519276 1.479218 1.409939 0.000000 4.868606 4.189571 3.171846 2.505670 1.379797 3.827772 2.449265 4.300258 3.757127 0.000000 2.924493 4.327315 4.690631 3.798946 2.442957 4.198609 1.389057 3.733313 2.521962 2.846284 0.000000 3.650595 5.164053 4.513387 3.827844 2.437395 4.967592 2.827068 5.161318 4.289074 1.442074 2.476620 0.000000 2.398811 5.209491 5.136973 4.325911 2.823023 5.111114 2.441859 4.935508 3.813236 2.474930 1.442224 1.423038 0.000000 7.654960 3.236828 4.102593 3.769029 4.301887 2.515430 3.790595 1.399872 2.440119 5.680423 4.912614 6.524280 6.205712 0.000000 5.333978 4.435331 4.618813 4.207925 3.715975 3.795449 2.516654 2.419404 1.406108 4.849852 3.054586 5.126704 4.388084 2.794362 0.000000 6.181557 4.800275 3.222996 2.900932 2.499036 4.405491 3.825332 5.226354 4.971238 1.496497 4.341426 2.544245 3.842819 6.556489 6.134005 0.000000 2.705664 4.946936 5.913369 4.983073 3.799335 5.003107 2.504295 4.222579 2.984131 4.324504 1.493898 3.837807 2.545186 5.123894 2.998355 5.813766 0.000000 4.090194 6.421087 5.545627 5.000611 3.746887 6.264375 4.256541 6.564742 5.711409 2.496138 3.787793 1.432014 2.471629 7.933113 6.496826 2.918916 5.012514 0.000000 1.335125 6.526291 6.534657 5.758288 4.254988 6.516921 3.783792 6.251587 5.040757 3.752080 2.550316 2.418180 1.435510 7.456775 5.369349 4.959982 3.027018 2.757070 0.000000 7.655916 4.474491 5.101216 4.872350 5.113197 3.798773 4.297316 2.423527 2.818225 6.456131 5.190276 7.096850 6.561041 1.396931 2.423421 7.482823 5.104382 8.510321 7.664957 0.000000 6.601101 4.963881 5.302468 5.039860 4.870473 4.292792 3.796908 2.791953 2.435096 6.100162 4.419753 6.492239 5.778637 2.416762 1.396458 7.291719 4.180650 7.871690 6.734784 1.398074 0.000000 3.593278 7.474183 6.825413 6.241152 4.885685 7.403248 5.107100 7.548475 6.545592 3.759103 4.305405 2.448821 2.863716 8.885033 7.147844 4.288628 5.240735 1.371530 2.400156 9.327304 8.543679 0.000000 2.293292 7.533215 7.271865 6.579868 5.106938 7.526337 4.923820 7.421909 6.267006 4.273564 3.820354 2.831715 2.487193 8.681301 6.658975 5.173265 4.398753 2.415483 1.374963 8.952616 8.037835 1.418887 0.000000 8.261506 1.439794 4.258964 3.205334 4.160774 2.425215 4.634286 3.621202 4.567994 5.013657 5.626539 6.091445 6.340433 4.280368 5.844298 5.259624 6.296542 7.199309 7.639981 5.607164 6.275593 8.312482 8.524546 0.000000 7.117249 2.600424 2.002166 1.118283 2.179391 2.183266 3.398839 3.473384 3.903399 2.686779 4.493544 4.068692 4.794409 4.644869 5.272341 2.591312 5.718802 5.045770 6.181972 5.848299 6.101095 6.343205 6.852218 2.883272 0.000000 8.194934 2.112275 2.522204 2.183439 3.503714 1.114699 3.940432 2.175958 3.412061 4.666667 5.279545 5.914947 6.164311 2.657737 4.540098 4.989828 6.074862 7.151869 7.583476 4.021358 4.783438 8.351647 8.556757 2.519574 2.569158 0.000000 8.636655 3.336142 4.390704 4.129906 4.955429 2.720892 4.661336 2.161043 3.425412 6.315933 5.842752 7.289221 7.088426 1.089288 3.883642 7.020156 6.101581 8.673390 8.382910 2.157588 3.404343 9.696379 9.575311 4.048051 4.833638 2.449910 0.000000 4.601887 5.261176 5.214302 4.828095 4.031600 4.673148 2.740783 3.410884 2.167327 4.939316 2.817453 4.926648 4.016734 3.883513 1.089941 6.307065 2.590221 6.202420 4.777857 3.405745 2.151726 6.680225 6.057063 6.692447 5.873816 5.488623 4.972681 0.000000 6.655788 4.582374 3.684808 3.115520 2.972787 4.468165 4.300855 5.500522 5.415836 2.152216 4.814841 3.128437 4.358565 6.823236 6.687672 1.099292 6.211462 3.432043 5.448426 7.870806 7.805067 4.739022 5.637412 4.785034 2.443234 5.006684 7.175017 6.952069 0.000000 6.277014 5.878202 4.123337 3.962095 3.401233 5.480873 4.598423 6.218061 5.829266 2.174602 4.890366 2.690111 4.103567 7.549651 6.886474 1.099899 6.359288 2.508372 4.979508 8.399971 8.099468 3.807174 4.908007 6.330516 3.678903 6.061326 8.057835 6.921758 1.768952 0.000000 6.954578 4.844953 2.497701 2.645846 2.707069 4.183282 4.095437 5.062614 4.991643 2.159779 4.870849 3.391299 4.588335 6.287766 6.138823 1.103696 6.342288 3.860330 5.786752 7.247896 7.171227 5.223487 6.079002 5.242058 2.375706 4.560797 6.667461 6.412348 1.779367 1.763362 0.000000 3.775119 4.478779 5.888663 4.923794 4.010862 4.602891 2.641863 3.660394 2.598556 4.818614 2.168965 4.611914 3.461392 4.367185 2.525552 6.271231 1.101633 5.889541 4.102574 4.290087 3.483615 6.243465 5.469358 5.850219 5.705491 5.621078 5.316960 2.427174 6.593993 6.955049 6.692062 0.000000 2.544481 5.890569 6.463629 5.713191 4.491256 5.776927 3.172480 4.834627 3.493052 4.955102 2.169538 4.342198 2.993668 5.602711 3.089041 6.447136 1.098239 5.405976 3.164939 5.338132 4.196845 5.476334 4.493242 7.277722 6.533657 6.804756 6.644544 2.329166 6.973992 6.892431 6.926253 1.771561 0.000000 2.406102 5.349814 6.687871 5.625296 4.419799 5.657899 3.295769 5.036894 3.920962 4.754716 2.153422 4.087793 2.768424 5.957224 4.045376 6.194536 1.101045 5.094044 2.899418 6.004142 5.155990 5.138767 4.179968 6.591891 6.211352 6.754839 6.869966 3.668757 6.461511 6.683607 6.863852 1.743681 1.778479 0.000000 7.140090 4.081281 0.982067 2.001679 2.576209 2.733918 3.222024 2.962387 3.144591 3.413046 4.478784 4.580984 5.027789 3.814617 4.013104 3.734833 5.621881 5.671269 6.382991 4.595850 4.661857 6.865934 7.189862 4.904495 2.846336 2.912113 4.259838 4.556769 4.375201 4.532730 3.070125 5.597208 6.029467 6.505410 0.000000 5.183022 6.693409 5.483403 5.085681 4.067452 6.483418 4.872066 6.981370 6.288881 2.695816 4.647778 2.173232 3.448288 8.357956 7.180583 2.509103 5.966823 1.093080 3.850050 9.046568 8.518035 2.140271 3.411126 7.304661 4.951115 7.257633 9.010758 6.980749 2.975397 1.766942 3.413286 6.774691 6.401191 6.090170 5.726566 0.000000 8.633706 5.299065 5.972628 5.833408 6.175795 4.671134 5.385020 3.410094 3.906070 7.525538 6.251922 8.184342 7.633723 2.158729 3.409756 8.510629 6.067104 9.596289 8.707109 1.088185 2.160946 10.407099 10.006891 6.300587 6.770363 4.714008 2.485688 4.302819 8.880619 9.437830 8.222478 5.197763 6.240204 6.935968 5.466528 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2.407094 7.108952 6.910532 7.073207 1.789666 0.000000 2.335909 5.315394 6.754512 5.716392 4.485478 5.681459 3.331988 5.120407 3.962724 4.824333 2.164136 4.130472 2.766186 6.089063 4.085008 6.304873 1.102308 5.112942 2.858793 6.148327 5.250545 5.128681 4.146067 6.398237 6.358424 6.774899 7.022933 3.662236 6.597625 6.822519 6.918258 1.780268 1.765398 0.000000 7.216842 4.135171 0.992493 2.026030 2.655861 2.742448 3.188751 2.774483 2.989584 3.607642 4.473325 4.749651 5.107248 3.515682 3.810072 4.015860 5.581110 5.910833 6.470677 4.273466 4.380966 7.102181 7.350793 4.928179 2.862373 2.978435 3.955851 4.401694 4.954127 4.475597 3.440558 5.480979 5.994981 6.482576 0.000000 5.289219 6.568273 5.723244 5.153410 4.114906 6.465081 4.932703 7.037522 6.374055 2.722525 4.706075 2.186959 3.487691 8.419192 7.322558 2.523310 6.043823 1.092483 3.875005 9.157175 8.659533 2.150172 3.424624 6.697614 4.962622 7.248660 9.034852 7.156844 2.472262 2.150563 3.590506 6.834915 6.483201 6.121467 6.046486 0.000000 8.800971 5.451121 5.737344 5.778763 6.205347 4.725198 5.450476 3.445433 3.956496 7.583774 6.359295 8.278749 7.741223 2.181661 3.443709 8.562440 6.224106 9.701427 8.844968 1.095234 2.183477 10.546951 10.158847 6.701682 6.716309 4.756646 2.519258 4.338054 9.283607 9.233258 8.177322 5.339587 6.461801 7.109839 5.119858 10.235256 0.000000 7.059711 6.100039 6.091450 6.050361 5.859119 5.422880 4.726342 3.915650 3.455326 7.063451 5.170366 7.358186 6.523093 3.432831 2.171740 8.295767 4.733251 8.718972 7.358082 2.180383 1.095645 9.309785 8.691049 7.537804 7.128591 5.905369 4.346023 2.484668 9.099972 8.791244 8.187097 4.022307 4.592930 5.694822 5.272283 9.432489 2.517968 0.000000 4.552202 8.272167 7.866090 7.206622 5.898529 8.340897 6.224358 8.646853 7.696487 4.670727 5.436451 3.464995 3.987690 10.013470 8.369885 4.938278 6.351601 2.168539 3.410598 10.532264 9.776309 1.094535 2.182003 8.552780 7.182953 9.265047 10.774022 7.921088 4.841452 4.554981 6.021837 7.352608 6.555960 6.138165 8.006957 2.484181 11.621623 10.380636 0.000000 2.553957 8.352927 8.474741 7.699767 6.200380 8.513351 5.918764 8.426576 7.230127 5.394780 4.698939 3.949103 3.476860 9.678806 7.560061 6.277665 5.023857 3.440255 2.149206 9.914868 8.936185 2.206007 1.093512 8.966448 7.976723 9.571702 10.585439 6.892585 6.372564 6.134209 7.310471 6.105067 4.981051 4.619299 8.378051 4.342564 10.965684 9.352205 2.542198 0.000000 8.136473 2.056899 5.390215 4.104174 4.654908 3.362853 5.025628 4.443097 5.156740 5.292000 5.795400 6.135129 6.336647 5.212357 6.422176 5.653050 6.402197 7.105134 7.480087 6.450204 6.975526 8.100469 8.281499 1.101592 3.784805 3.585232 5.091418 7.169322 5.411525 6.757807 5.483100 6.021478 7.473792 6.479807 5.945033 7.259364 7.185760 8.018960 8.922684 9.207978 0.000000 8.897653 2.137870 4.325844 3.394755 4.483131 2.668017 5.122690 4.013859 5.051725 5.247275 6.222544 6.410293 6.816281 4.627293 6.348920 5.343615 7.040705 7.426483 8.130371 6.013802 6.752461 8.610892 8.938776 1.110931 2.975553 2.364673 4.271325 7.220705 5.292159 6.409645 4.832731 6.637438 8.020932 7.370402 4.990788 7.431923 6.674771 7.835733 9.435256 9.954358 1.806433 0.000000 7.670200 2.148929 4.176339 2.922148 3.537656 2.878678 4.375430 4.254583 4.834000 3.924731 5.246964 4.966857 5.525750 5.301875 6.239677 3.986035 6.239338 5.831792 6.760591 6.601161 6.995085 6.986913 7.411920 1.109253 2.268389 3.169827 5.296582 6.903931 3.733628 5.084265 3.758590 6.097166 7.250135 6.432535 4.898408 5.810422 7.458071 8.076085 7.753972 8.421760 1.798617 1.807858 0.000000 0.3765471 0.1872936 0.1454558 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= 272 272 272 272 272 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 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= 16653 NPrTT= 85639 LenC2= 14771 LenP2D= 47022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.19D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 272 272 272 272 272 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1060.18565961658 -1060.28757263791 -0.101913021337 -1060.49102880298 -0.203456165060 -1060.51321809586 -0.022189292889 -1060.54057741547 -0.027359319606 -1060.54408483072 -0.003507415254 -1060.54416323951 -0.000078408784 -1060.54419130870 -0.000028069194 -1060.54419413396 -0.000002825259 -1060.54425592639 -0.000061792433 -1060.54426988385 -0.000013957459 -1060.54426590013 0.000003983721 -1060.54427054316 -0.000004643025 -1060.54427057402 -0.000000030867 -1060.54427057484 -0.000000000811 -1060.54427057492 -0.000000000086 -1060.54427057492 0.000000000000 -1060.54427057494 -0.000000000020 -1060.54427057 18 1.056491242593e+03 -6.585842393700e+03 2.413416902518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253824 IEndB= 253824 NGot= 402653184 MDV= 402493563 LenX= 402493563 LenY= 402415838 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. -3.31694413e-01 3.70837184e-01 -1.29014689e-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 9 8 8 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 1 1 1 1 1 -0.007495906 -0.059082150 0.018521327 0.002331889 -0.010989691 0.013796021 -0.006569242 0.015816356 -0.030217639 -0.006308681 0.003416450 0.009585748 -0.008460130 -0.002419585 0.006211037 0.010699009 -0.002155953 0.000382835 -0.008506564 0.010036102 -0.001805881 -0.004939412 0.009966510 -0.007109505 0.006856567 0.004285527 0.003524344 0.014369860 0.000424296 0.001309606 0.011795859 -0.006750013 -0.001632743 0.002472772 0.015577499 -0.009712817 -0.000754853 -0.008168532 0.005177302 -0.003344710 0.002956876 -0.000897226 0.003896442 -0.008001135 -0.000550973 -0.001532337 0.012250910 -0.008303391 -0.006053689 -0.014007978 0.011266405 -0.012272826 0.013924921 -0.004612798 -0.003316974 0.039142861 -0.010137429 -0.011450085 -0.003379022 0.001857654 0.000615109 -0.009959143 -0.003885433 0.014637302 -0.006761541 0.002496706 0.011109773 0.010766263 -0.003536999 0.006411655 -0.006813213 0.010407481 -0.000732936 -0.009566169 0.000430295 0.002506389 -0.001191434 -0.001647608 -0.003003190 0.003918991 -0.000075890 0.002072998 -0.001139812 -0.000148472 0.000278070 0.004686503 0.003966781 -0.001508095 0.000900469 0.000115443 -0.001389420 -0.000397458 0.001708635 -0.001344244 0.001933589 -0.003307601 0.003059796 -0.005254884 0.000233658 0.004882083 -0.000534927 -0.001312391 -0.000390062 -0.006419811 -0.003049350 0.003566190 -0.002247987 0.001284017 -0.004656710 -0.002027420 -0.000574580 -0.000554654 -0.004092243 -0.001845599 0.002966102 0.002095287 -0.001003708 -0.000399152 -0.005109281 0.001378417 -0.002182929 0.007771719 0.004056541 -0.009557523 0.005055366 -0.000642073 0.002196462 0.011542887 -0.001700148 0.059082150 0.009432504 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1060.56420611604 -1060.56422414447 -0.000018028431 -1060.56422370691 0.000000437559 -1060.56422432108 -0.000000614166 -1060.56422431739 0.000000003682 -1060.56422433076 -0.000000013367 -1060.56422433079 -0.000000000024 -1060.56422433083 -0.000000000047 -1060.56422433 8 1.055287570521e+03 -6.552323695796e+03 2.397329592617e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253824 IEndB= 253824 NGot= 402653184 MDV= 402493563 LenX= 402493563 LenY= 402415838 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.271054 -18.763733 -18.763184 -9.989458 -9.956095 -9.954507 -9.937163 -9.929778 -9.924810 -9.924566 -9.923687 -9.921459 -9.921426 -9.916963 -9.916928 -9.916660 -9.915344 -9.912489 -9.912088 -9.911309 -9.910499 -9.909390 -9.894002 -9.883056 -1.099322 -0.935983 -0.923760 -0.809862 -0.791488 -0.761721 -0.732612 -0.722068 -0.697499 -0.680873 -0.664261 -0.656591 -0.652474 -0.620750 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0.51205 0.28605 0.51401 0.27932 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 F O O 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 H H H H H -0.203700 -0.255591 -0.426930 -0.385006 0.209972 -0.323105 0.183588 0.371569 0.117753 -0.011100 0.095753 0.335182 0.019970 -0.455580 -0.360606 -0.863489 -0.824982 -0.426019 0.169719 -0.247542 -0.257397 -0.235173 -0.396686 -0.512627 0.253019 0.228521 0.244143 0.263043 0.233475 0.235458 0.284285 0.259133 0.232465 0.246921 0.347529 0.254291 0.230899 0.231227 0.233479 0.255125 0.240441 0.201900 0.206671 0.00000 -7.81039727e-02 5.43132328e-01 -1.24792793e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1985 1.3805 -0.3172 1.4303 -123.6361 -129.8774 -145.1036 7.7608 -0.9132 8.8442 9.2363 2.9950 -12.2312 7.7608 -0.9132 8.8442 23.1036 -11.4895 8.3092 -17.3856 5.8582 -9.3575 4.7425 -8.5343 12.5637 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AuxInfo=1/0/N:16,17,24,21,20,22,15,14,18,23,10,11,12,9,8,19,13,7,5,4,6,1,3,2/CRV: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/rA:43FOOCC3CC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s4;s5;s6;s7s8;s5;s7;s10;s11s12;s8;s9;s10;s11;s12;s1s13;s14;s15s20;s18;s19s22;s2;s4;s6;s14;s15;s16;s16;s16;s17;s17;s17;s3;s18;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000186413 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C21H19FO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.2219031999998 0 1 AuxInfo=1/0/N:16,17,24,21,20,22,15,14,18,23,10,11,12,9,8,19,13,7,5,4,6,1,3,2/CRV: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/rA:43FOOCC3CC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s4;s5;s6;s7s8;s5;s7;s10;s11s12;s8;s9;s10;s11;s12;s1s13;s14;s15s20;s18;s19s22;s2;s4;s6;s14;s15;s16;s16;s16;s17;s17;s17;s3;s18;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5357.inp" -scrdir="/scratch/" chk=000186413-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000186413 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 19 16 16 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 1 1 1 1 1 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 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 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| 0.000174 0.000046 0.017272 0.004637 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.778410e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2039.1422645731 278 652 278 85 85 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 0 303.2219031999998 AuxInfo=1/0/N:16,17,24,21,20,22,15,14,18,23,10,11,12,9,8,19,13,7,5,4,6,1,3,2/CRV: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/rA:43FOOCC3CC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s4;s5;s6;s7s8;s5;s7;s10;s11s12;s8;s9;s10;s11;s12;s1s13;s14;s15s20;s18;s19s22;s2;s4;s6;s14;s15;s16;s16;s16;s17;s17;s17;s3;s18;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.980626 0.000000 7.502742 3.793466 0.000000 6.674010 2.515770 1.485308 0.000000 5.189746 3.076073 2.514421 1.525096 0.000000 7.124197 1.478292 2.482135 1.550835 2.553895 0.000000 4.361590 3.247850 3.427452 2.551478 1.450704 2.872352 0.000000 6.683126 2.412892 3.046764 2.496195 2.928899 1.510417 2.525750 0.000000 5.372029 3.150842 3.457556 2.858762 2.507584 2.515860 1.495033 1.426223 0.000000 4.970943 4.113643 3.325345 2.540048 1.400925 3.801893 2.487713 4.328468 3.806318 0.000000 2.956665 4.271856 4.736185 3.848457 2.485579 4.199420 1.413790 3.786788 2.555482 2.903870 0.000000 3.756570 5.043321 4.646353 3.859957 2.454088 4.930304 2.861965 5.197684 4.344081 1.445811 2.523114 0.000000 2.469513 5.090387 5.222732 4.360858 2.843601 5.077521 2.458410 4.972522 3.851324 2.506309 1.448830 1.456600 0.000000 7.773115 3.371626 3.907396 3.704806 4.307348 2.545996 3.826986 1.410731 2.466930 5.706673 4.988722 6.572679 6.266044 0.000000 5.435715 4.444471 4.510334 4.192552 3.756674 3.811923 2.556689 2.439885 1.423233 4.933111 3.104370 5.230099 4.469299 2.813758 0.000000 6.304672 4.803318 3.447518 2.977749 2.552462 4.429292 3.891534 5.278318 5.044192 1.521645 4.425471 2.560168 3.895918 6.590605 6.230032 0.000000 2.693062 4.941574 5.959166 5.069148 3.877165 5.046023 2.559589 4.315200 3.039129 4.414527 1.524542 3.912329 2.578248 5.251688 3.043246 5.934631 0.000000 4.197246 6.272668 5.724776 5.041821 3.770861 6.222441 4.296217 6.603599 5.775643 2.503767 3.828732 1.434785 2.501520 7.984288 6.619950 2.923734 5.074698 0.000000 1.417416 6.385615 6.624406 5.793809 4.276064 6.479539 3.804223 6.296014 5.087544 3.777534 2.549865 2.442926 1.436339 7.533336 5.469689 5.001496 3.037382 2.782557 0.000000 7.803029 4.595930 4.893694 4.823388 5.142411 3.842590 4.355284 2.452527 2.861293 6.515817 5.284567 7.186597 6.656758 1.411962 2.449912 7.543565 5.240130 8.611175 7.785608 0.000000 6.733102 5.029612 5.131900 5.007705 4.908998 4.328307 3.849602 2.820259 2.468725 6.178721 4.495036 6.599517 5.876428 2.436929 1.410419 7.375230 4.271450 7.998777 6.859589 1.414203 0.000000 3.683889 7.319827 7.010399 6.299974 4.926017 7.372346 5.156040 7.605079 6.622780 3.788833 4.341936 2.472113 2.893197 8.962390 7.288644 4.318175 5.286389 1.395706 2.419399 9.457631 8.696635 0.000000 2.371812 7.378447 7.408628 6.628624 5.139300 7.491785 4.961157 7.476627 6.333323 4.301707 3.839241 2.856184 2.504785 8.766007 6.787514 5.208123 4.422553 2.438088 1.389849 9.088847 8.187687 1.422849 0.000000 7.919416 1.465940 4.322372 3.095100 3.852477 2.464405 4.408909 3.748875 4.539198 4.556938 5.364431 5.579607 5.908879 4.607057 5.878468 4.840362 6.160295 6.600640 7.168763 5.922092 6.458844 7.711936 7.976419 0.000000 7.232305 2.727883 2.033307 1.100481 2.165601 2.166250 3.412479 3.440334 3.893185 2.674063 4.563781 4.074207 4.832777 4.585476 5.262244 2.604896 5.845429 5.048045 6.221236 5.802662 6.072983 6.374269 6.890935 2.742848 0.000000 8.226863 2.125085 2.602409 2.162768 3.487425 1.112170 3.934916 2.170132 3.425480 4.647112 5.291840 5.887653 6.143758 2.664688 4.578386 5.009097 6.122465 7.119832 7.558684 4.058640 4.832363 8.332368 8.534376 2.647036 2.492216 0.000000 8.756974 3.512439 4.171116 4.045605 4.942905 2.748113 4.691713 2.166858 3.452018 6.314625 5.920313 7.313427 7.138000 1.096276 3.909855 7.019681 6.245375 8.693489 8.448943 2.180794 3.435080 9.746621 9.641834 4.498433 4.747866 2.428425 0.000000 4.701626 5.245858 5.135435 4.828296 4.083794 4.688947 2.780730 3.434446 2.181594 5.042702 2.852807 5.055131 4.111951 3.906036 1.093527 6.421581 2.582302 6.359379 4.897284 3.433705 2.165180 6.854430 6.213516 6.654940 5.877566 5.533712 5.001845 0.000000 6.622187 4.968172 4.290608 3.600983 3.244725 4.889678 4.533785 5.896241 5.734361 2.190751 4.947939 2.954579 4.303411 7.230494 6.990657 1.107410 6.394638 3.030823 5.283336 8.263195 8.147615 4.345707 5.341848 4.733267 2.981045 5.445616 7.592154 7.201405 0.000000 6.461098 5.853433 4.023115 3.857025 3.321442 5.369013 4.540024 6.085127 5.721139 2.173116 4.919375 2.795801 4.194745 7.366380 6.771536 1.105236 6.434096 2.763368 5.116332 8.218531 7.943397 4.081858 5.116470 5.940041 3.588553 5.927612 7.844767 6.835036 1.779929 0.000000 7.140487 4.585409 2.704702 2.518099 2.680403 4.001009 4.119247 4.978401 5.007070 2.184873 4.946436 3.479565 4.684622 6.180936 6.231004 1.099031 6.437113 4.000084 5.905992 7.220388 7.228264 5.395165 6.230890 4.543848 1.998920 4.369513 6.480346 6.573986 1.792712 1.763578 0.000000 3.761801 4.499776 5.887284 4.989553 4.065610 4.640090 2.663439 3.734700 2.610482 4.887706 2.174665 4.664487 3.474431 4.486060 2.495666 6.379302 1.099889 5.933012 4.104041 4.404164 3.525296 6.275979 5.484424 5.825082 5.825410 5.656638 5.464403 2.317817 6.846776 6.993423 6.730525 0.000000 2.515056 5.923511 6.502165 5.803714 4.578072 5.860593 3.255917 4.975071 3.602939 5.046643 2.207990 4.420242 3.034387 5.782944 3.211611 6.555555 1.105237 5.474560 3.185082 5.538101 4.363153 5.528208 4.524028 7.183013 6.646772 6.905034 6.837070 2.407094 7.108951 6.910532 7.073206 1.789666 0.000000 2.335909 5.315394 6.754513 5.716392 4.485478 5.681459 3.331989 5.120407 3.962724 4.824333 2.164136 4.130472 2.766186 6.089063 4.085009 6.304872 1.102308 5.112942 2.858793 6.148328 5.250545 5.128680 4.146067 6.398238 6.358424 6.774900 7.022933 3.662235 6.597624 6.822519 6.918257 1.780268 1.765398 0.000000 7.216842 4.135171 0.992493 2.026030 2.655861 2.742448 3.188750 2.774483 2.989584 3.607642 4.473324 4.749651 5.107248 3.515682 3.810073 4.015859 5.581110 5.910833 6.470677 4.273467 4.380966 7.102181 7.350793 4.928179 2.862372 2.978435 3.955851 4.401694 4.954126 4.475596 3.440557 5.480979 5.994981 6.482576 0.000000 5.289219 6.568273 5.723244 5.153410 4.114906 6.465082 4.932702 7.037522 6.374055 2.722525 4.706074 2.186959 3.487691 8.419192 7.322558 2.523310 6.043824 1.092483 3.875005 9.157175 8.659532 2.150172 3.424624 6.697615 4.962622 7.248660 9.034853 7.156843 2.472262 2.150564 3.590506 6.834915 6.483201 6.121467 6.046486 0.000000 8.800972 5.451122 5.737345 5.778764 6.205348 4.725198 5.450476 3.445433 3.956497 7.583774 6.359295 8.278749 7.741224 2.181661 3.443709 8.562440 6.224106 9.701427 8.844968 1.095233 2.183477 10.546951 10.158847 6.701682 6.716309 4.756647 2.519258 4.338054 9.283606 9.233258 8.177322 5.339587 6.461801 7.109839 5.119858 10.235256 0.000000 7.059711 6.100039 6.091450 6.050361 5.859119 5.422880 4.726343 3.915650 3.455326 7.063450 5.170366 7.358186 6.523094 3.432831 2.171740 8.295766 4.733251 8.718972 7.358082 2.180383 1.095645 9.309785 8.691050 7.537804 7.128591 5.905369 4.346023 2.484668 9.099972 8.791244 8.187096 4.022307 4.592930 5.694822 5.272283 9.432488 2.517968 0.000000 4.552202 8.272166 7.866090 7.206621 5.898529 8.340898 6.224358 8.646853 7.696487 4.670727 5.436451 3.464995 3.987690 10.013470 8.369885 4.938278 6.351602 2.168539 3.410598 10.532264 9.776309 1.094535 2.182003 8.552781 7.182953 9.265047 10.774022 7.921088 4.841452 4.554982 6.021837 7.352608 6.555961 6.138165 8.006957 2.484181 11.621624 10.380636 0.000000 2.553957 8.352927 8.474742 7.699767 6.200380 8.513351 5.918764 8.426576 7.230127 5.394780 4.698939 3.949104 3.476860 9.678807 7.560062 6.277666 5.023857 3.440255 2.149206 9.914869 8.936185 2.206007 1.093512 8.966449 7.976724 9.571703 10.585440 6.892585 6.372564 6.134210 7.310471 6.105067 4.981052 4.619299 8.378051 4.342564 10.965685 9.352206 2.542198 0.000000 8.136472 2.056899 5.390215 4.104174 4.654908 3.362853 5.025628 4.443097 5.156740 5.292001 5.795400 6.135129 6.336647 5.212358 6.422175 5.653050 6.402197 7.105134 7.480087 6.450205 6.975526 8.100469 8.281499 1.101592 3.784805 3.585232 5.091418 7.169322 5.411525 6.757807 5.483099 6.021478 7.473791 6.479807 5.945033 7.259364 7.185760 8.018960 8.922684 9.207979 0.000000 8.897653 2.137870 4.325844 3.394755 4.483130 2.668017 5.122690 4.013859 5.051725 5.247275 6.222544 6.410292 6.816280 4.627293 6.348920 5.343614 7.040705 7.426482 8.130371 6.013803 6.752462 8.610892 8.938776 1.110931 2.975552 2.364672 4.271325 7.220704 5.292158 6.409644 4.832730 6.637438 8.020932 7.370402 4.990787 7.431923 6.674771 7.835733 9.435255 9.954358 1.806433 0.000000 7.670199 2.148928 4.176340 2.922148 3.537656 2.878678 4.375430 4.254582 4.833999 3.924731 5.246964 4.966856 5.525750 5.301875 6.239677 3.986035 6.239338 5.831791 6.760590 6.601161 6.995085 6.986913 7.411920 1.109253 2.268389 3.169827 5.296582 6.903931 3.733627 5.084265 3.758590 6.097166 7.250134 6.432535 4.898407 5.810422 7.458071 8.076085 7.753972 8.421760 1.798617 1.807858 0.000000 C21H19FO2 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 0 303.2219031999998 AuxInfo=1/0/N:16,17,24,21,20,22,15,14,18,23,10,11,12,9,8,19,13,7,5,4,6,1,3,2/CRV: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/rA:43FOOCC3CC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s4;s5;s6;s7s8;s5;s7;s10;s11s12;s8;s9;s10;s11;s12;s1s13;s14;s15s20;s18;s19s22;s2;s4;s6;s14;s15;s16;s16;s16;s17;s17;s17;s3;s18;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3765470 0.1872936 0.1454558 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= 16653 NPrTT= 85639 LenC2= 14771 LenP2D= 47022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.19D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 272 272 272 272 272 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1060.23470933324 -1060.32108156577 -0.086372232530 -1060.50775453577 -0.186672970002 -1060.53162160691 -0.023867071141 -1060.56003320969 -0.028411602778 -1060.56414827466 -0.004115064966 -1060.56424863724 -0.000100362584 -1060.56427190175 -0.000023264509 -1060.56427602983 -0.000004128085 -1060.56421358222 0.000062447609 -1060.56421358890 -0.000000006674 -1060.56421401730 -0.000000428405 -1060.56421442697 -0.000000409672 -1060.56421445670 -0.000000029729 -1060.56421445786 -0.000000001159 -1060.56421445802 -0.000000000153 -1060.56421445808 -0.000000000060 -1060.56421445814 -0.000000000069 -1060.56421446 18 1.055287654904e+03 -6.552323903567e+03 2.397329769632e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115335. IVT= 254284 IEndB= 254284 NGot= 939524096 MDV= 187267442 LenX= 187267442 LenY= 187189717 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= 38781 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762873772. 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= 38781 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= 1.64D-14 1.00D-09 XBig12= 1.02D+03 1.73D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 1.78D+02 3.23D+00. 129 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 8.25D-01 9.07D-02. 129 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 3.92D-04 1.90D-03. 90 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 5.92D-08 2.26D-05. 13 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 8.32D-12 3.27D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 5.50D-15 4.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 622 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.041 19.291 250.773 -9.395 0.724 137.775 707.282 17.983 511.096 -29.380 17.034 235.591 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5650.700S Mon Oct 9 14:07:35 2017 -24.27105 -18.76373 -18.76318 -9.98945 -9.95610 -9.95451 -9.93716 -9.92977 -9.92481 -9.92456 -9.92369 -9.92146 -9.92143 -9.91696 -9.91692 -9.91667 -9.91534 -9.91249 -9.91208 -9.91131 -9.91049 -9.90939 -9.89400 -9.88306 -1.09932 -0.93598 -0.92376 -0.80986 -0.79149 -0.76172 -0.73261 -0.72207 -0.69750 -0.68087 -0.66426 -0.65659 -0.65248 -0.62075 -0.59601 -0.58105 -0.57458 -0.55900 -0.54310 -0.51800 -0.51419 -0.47725 -0.47333 -0.45954 -0.44621 -0.44334 -0.43552 -0.42714 -0.42435 -0.41165 -0.40257 -0.39848 -0.39473 -0.38988 -0.38145 -0.37815 -0.37210 -0.36386 -0.35986 -0.35877 -0.35186 -0.34820 -0.34351 -0.33955 -0.33082 -0.32660 -0.32416 -0.31365 -0.30762 -0.30336 -0.29015 -0.28838 -0.28539 -0.26219 -0.24842 -0.24185 -0.23397 -0.22935 -0.21277 -0.19985 -0.18708 -0.08074 -0.06707 -0.04610 -0.03089 -0.00495 0.02540 0.04620 0.05477 0.06246 0.07885 0.08943 0.09398 0.09881 0.10943 0.11234 0.11354 0.12283 0.12632 0.12804 0.13482 0.13729 0.14066 0.14219 0.14739 0.15246 0.15838 0.15932 0.16812 0.17739 0.17980 0.18803 0.19518 0.20033 0.20370 0.20600 0.21369 0.21634 0.21818 0.22234 0.23485 0.23540 0.24747 0.25457 0.25854 0.26109 0.26813 0.27227 0.27758 0.27944 0.28787 0.29231 0.29827 0.30429 0.30499 0.30673 0.31654 0.32356 0.32651 0.33714 0.34089 0.34178 0.34970 0.35196 0.35625 0.36073 0.36836 0.36937 0.37228 0.37681 0.38319 0.38421 0.39133 0.39823 0.39926 0.40462 0.41342 0.41724 0.42192 0.42727 0.43934 0.44572 0.45090 0.45564 0.46197 0.46528 0.47195 0.47682 0.49808 0.49993 0.51253 0.51850 0.53010 0.53747 0.54878 0.55389 0.55642 0.58046 0.58303 0.58797 0.59241 0.60983 0.62085 0.62460 0.63182 0.64567 0.64914 0.66386 0.67743 0.68403 0.69693 0.70995 0.73061 0.74213 0.77080 0.80066 0.81182 0.82036 0.85261 0.86894 0.87515 0.88829 0.89964 0.90514 0.90990 0.92344 0.93596 0.94527 0.95735 0.96209 0.96756 0.98951 0.99252 0.99770 1.00754 1.02234 1.02524 1.03503 1.04643 1.05807 1.06956 1.09127 1.09565 1.10937 1.12744 1.13829 1.14160 1.15598 1.15786 1.16014 1.18910 1.19734 1.21980 1.23554 1.23785 1.24986 1.26320 1.27869 1.29554 1.32058 1.32649 1.33110 1.38335 1.40835 1.41430 1.46111 1.49251 1.74327 1.78833 1.95778 22.27317 22.42647 22.49202 22.51904 22.54586 22.56686 22.57564 22.60871 22.62429 22.62814 22.64158 22.66010 22.67335 22.68364 22.69878 22.71018 22.73052 22.76582 22.79801 22.80018 22.86202 41.53145 41.55248 53.00078 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 F O O 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 H H H H H -0.203701 -0.255567 -0.426888 -0.385200 0.209901 -0.322999 0.183381 0.371422 0.117972 -0.011267 0.095799 0.335547 0.020089 -0.455535 -0.360722 -0.863439 -0.825043 -0.426115 0.169655 -0.247584 -0.257326 -0.235180 -0.396653 -0.512610 0.253078 0.228529 0.244137 0.263039 0.233466 0.235451 0.284289 0.259143 0.232476 0.246939 0.347521 0.254300 0.230909 0.231192 0.233483 0.255120 0.240438 0.201888 0.206667 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 F O O C C C C C C C C C C C C C C C C C C C C C -0.203701 -0.255567 -0.079367 -0.132122 0.209901 -0.094471 0.183381 0.371422 0.117972 -0.011267 0.095799 0.335547 0.020089 -0.211399 -0.097683 -0.110234 -0.086486 -0.171815 0.169655 -0.016675 -0.026134 -0.001697 -0.141533 0.136383 0.00000 9.87917498e-02 -5.44049972e-01 -1.04318161e-01 3.63040667e+02 1.92908325e+01 2.50773121e+02 -9.39503295e+00 7.24207671e-01 1.37774821e+02 0.0003 0.0006 0.0008 2.8722 7.3793 8.0781 35.0858 38.9636 63.5962 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 35.0647 38.9350 63.5947 85.6369 91.2993 98.0368 117.3220 141.1840 156.8268 165.9708 190.4105 198.9342 214.3543 248.3738 252.5802 274.6398 285.3917 303.7338 321.0860 331.5822 342.1683 364.1047 382.7586 386.2984 410.7226 441.5985 460.8800 479.2358 485.7695 499.8012 519.5765 556.8245 561.2414 580.7822 604.1290 621.2794 627.4450 635.6624 698.9684 713.3882 737.4254 751.2347 762.0333 775.3159 803.4355 809.5870 865.0068 876.6215 884.9072 885.9790 903.4478 916.7057 955.6947 961.1775 969.0654 992.3874 1001.1154 1023.6798 1028.0397 1037.2326 1038.6535 1045.7591 1059.1573 1080.5771 1100.9821 1106.0800 1110.5303 1130.5412 1146.4427 1176.1227 1178.4723 1193.6663 1201.8969 1212.3290 1242.5780 1257.6771 1268.9198 1286.8757 1301.8500 1354.2384 1359.7427 1364.0431 1373.5242 1386.4047 1397.9251 1401.9004 1407.1977 1413.2024 1428.2159 1434.0831 1449.1201 1458.3751 1463.5509 1472.3243 1476.9477 1482.8654 1485.3318 1499.4626 1512.7883 1566.3322 1584.7116 1591.5512 1614.2270 1622.6087 2931.9379 2956.3153 2978.7475 2995.2675 3011.2630 3051.7986 3075.7846 3077.0301 3099.8240 3112.8386 3117.8163 3125.0397 3135.3543 3146.4900 3156.1313 3170.0661 3170.5423 3181.4451 3542.6502 4.0902 5.1396 3.5882 4.3167 3.0997 3.0905 3.9803 1.3663 2.3376 2.6336 3.0086 3.1802 2.9689 4.2758 4.9040 1.2514 4.3868 4.6817 2.0897 1.8701 3.0204 3.8249 4.2538 2.6742 4.6782 4.3208 4.7592 4.7877 5.9433 5.4124 4.3387 4.0063 5.3690 4.3613 5.6100 4.2852 4.9698 4.4925 4.5186 4.6765 3.6165 4.2042 1.8138 1.6039 4.3557 2.6799 4.6015 1.8140 3.6862 1.4811 2.8178 5.5056 2.9864 1.5047 1.3240 1.3299 3.1919 3.1390 4.6710 1.5775 1.5259 2.2010 1.9609 2.6200 1.8595 1.5507 1.7569 2.3636 1.4302 1.0800 1.4516 2.0142 1.3663 1.4698 2.0758 2.0152 2.2766 2.0662 1.3899 2.7193 2.3493 3.2245 1.6840 2.4763 2.4747 1.3079 1.5854 3.1479 1.1260 3.1266 2.3998 1.0706 1.1023 1.1454 1.0714 2.2144 1.2121 1.7384 1.6610 6.8765 7.3210 6.3672 6.4894 7.1609 1.0339 1.0843 1.0421 1.0403 1.1025 1.0957 1.0850 1.0944 1.0978 1.0993 1.0942 1.0864 1.0899 1.0869 1.0949 1.0983 1.0918 1.0987 1.0661 0.0030 0.0046 0.0086 0.0187 0.0152 0.0175 0.0323 0.0160 0.0339 0.0427 0.0643 0.0742 0.0804 0.1554 0.1843 0.0556 0.2105 0.2545 0.1269 0.1211 0.2083 0.2988 0.3672 0.2351 0.4650 0.4964 0.5956 0.6479 0.8263 0.7966 0.6901 0.7319 0.9964 0.8667 1.2063 0.9745 1.1528 1.0695 1.3007 1.4022 1.1587 1.3979 0.6206 0.5680 1.6566 1.0349 2.0286 0.8213 1.7007 0.6850 1.3551 2.7259 1.6071 0.8190 0.7326 0.7717 1.8848 1.9381 2.9086 0.9999 0.9699 1.4182 1.2960 1.8024 1.3280 1.1177 1.2766 1.7799 1.1075 0.8802 1.1877 1.6909 1.1629 1.2728 1.8883 1.8781 2.1597 2.0160 1.3878 2.9383 2.5592 3.5349 1.8718 2.8044 2.8493 1.5144 1.8497 3.7041 1.3532 3.7885 2.9692 1.3416 1.3911 1.4629 1.3769 2.8689 1.5756 2.3029 2.2396 9.9400 10.8323 9.5025 9.9629 11.1083 5.2363 5.5833 5.4479 5.4987 5.8903 6.0126 6.0477 6.1050 6.2150 6.2757 6.2671 6.2512 6.3128 6.3402 6.4260 6.5028 6.4661 6.5519 7.8834 0.2623 1.0079 1.3271 0.5518 2.1580 4.0149 0.5162 0.7869 1.5308 2.5012 2.0247 0.9948 2.0879 1.8273 5.0659 0.3918 5.4955 0.4359 35.2146 80.5014 0.7937 1.7055 4.4853 6.1548 0.3525 2.3228 1.1408 3.5575 2.3978 5.8385 2.1057 2.6388 1.4446 8.1747 6.2165 4.2158 2.0058 1.6113 3.3461 2.5175 10.3737 8.3040 106.0727 24.4644 2.6562 34.8011 12.8935 2.1633 28.0438 1.3270 8.4799 29.1741 55.0113 13.5423 0.7001 0.1594 7.3780 41.4870 73.1302 3.4720 7.0845 6.9986 9.2833 1.9670 2.9766 3.2790 7.1499 6.3396 11.3936 0.2782 12.6222 28.0135 29.2670 13.6094 4.7367 0.7015 4.6111 2.8462 10.8881 19.4331 6.5972 49.7705 20.9764 5.7867 1.5368 27.3508 5.2615 0.7711 1.5144 24.5407 15.3582 11.6976 3.2328 24.2451 8.6526 5.7119 13.0449 12.4117 19.3242 16.4573 4.1093 5.4154 11.4724 5.6728 74.8105 56.7259 29.0425 15.1500 61.4889 15.5940 19.4437 13.4461 24.4071 11.3007 8.5999 3.3153 11.0689 5.3979 29.6390 21.4519 9.8210 15.3771 8.4568 9 8 8 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 1 1 1 1 1 -0.01 0.05 -0.12 0.13 -0.08 -0.02 -0.09 -0.06 0.01 -0.03 -0.01 0.03 -0.02 -0.01 0.04 0.02 -0.02 -0.04 -0.02 0.00 0.03 -0.01 0.00 -0.01 -0.02 0.00 0.03 -0.03 0.00 0.05 -0.02 0.00 0.02 -0.03 0.01 0.01 -0.02 0.02 -0.01 -0.02 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