Gaussian 09 GINC-KIMIK2064 CBGUSER 000198164 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 280.23479999999984 0 1 AuxInfo=1/0/N:20,23,22,21,19,18,17,16,15,14,13,12,11,10,9,8,7,5,3,4,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:39OC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5s7;s6;s6;s1s4;s3;s5;s9s12;s10s13;s7;s8;s9;s10;s11;s18s19;s16;s17s22;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10380.inp" -scrdir="/scratch/" chk=000198164.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 000198164 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 20 21 22 22 23 11 39 3 5 6 4 12 7 11 8 13 9 10 8 16 17 14 18 15 19 20 24 14 25 15 26 27 28 22 29 23 30 21 31 21 32 33 34 35 36 23 37 38 1.4457 0.9758 1.4486 1.403 1.4462 1.3851 1.4628 1.4418 1.5184 1.4409 1.4447 1.4292 1.4182 1.4187 1.4334 1.4311 1.4565 1.3935 1.4432 1.4156 1.5274 1.1212 1.3486 1.0973 1.3595 1.0925 1.0898 1.0895 1.372 1.0936 1.3723 1.0923 1.4071 1.0885 1.3856 1.0884 1.0985 1.0977 1.0938 1.0895 1.4219 1.0888 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 3 3 5 2 2 4 3 3 7 2 2 8 2 2 9 4 4 8 5 5 7 6 6 14 6 6 15 1 1 1 4 4 20 3 3 14 5 5 15 9 9 12 10 10 13 7 7 22 8 8 23 9 9 21 10 10 21 11 11 11 33 33 34 18 18 19 16 16 23 17 17 22 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 39 5 6 6 4 12 12 7 11 11 8 13 13 9 10 10 8 16 16 7 17 17 14 18 18 15 19 19 4 20 24 20 24 24 14 25 25 15 26 26 12 27 27 13 28 28 22 29 29 23 30 30 21 31 31 21 32 32 33 34 35 34 35 35 19 36 36 23 37 37 22 38 38 110.1882 120.5028 119.8753 119.6204 119.9911 117.2176 122.7913 120.2298 122.4177 117.3226 119.5815 119.1218 121.2967 120.6445 120.2047 119.1507 120.0343 121.8571 118.1086 119.6468 121.2147 119.1385 118.2135 119.9327 121.8531 118.7623 119.701 121.5367 107.0316 110.354 106.0366 111.7956 111.1914 110.2271 122.5627 116.8888 120.5257 121.5797 117.8468 120.5735 121.4748 117.2578 121.2653 120.7105 118.0888 121.2007 121.6069 118.5447 119.8453 121.2949 118.4485 120.2566 120.3403 120.2497 119.41 120.2988 119.3422 120.359 111.4109 111.1174 112.1159 106.7279 107.4829 107.7297 120.5764 119.2363 120.1873 120.0599 120.9257 119.0142 119.7896 121.071 119.1392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 39 5 5 6 6 3 3 6 6 3 3 5 5 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 7 7 7 2 2 13 13 2 2 8 8 2 2 10 10 2 2 9 9 4 4 16 16 4 4 8 8 5 5 7 7 6 6 18 18 6 6 14 14 6 6 19 19 6 6 15 15 1 1 1 4 4 4 24 24 24 3 3 25 25 5 5 26 26 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 16 16 37 37 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 11 11 11 3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 12 12 12 12 7 7 7 7 11 11 11 11 11 11 8 8 8 8 13 13 13 13 9 9 9 9 10 10 10 10 8 8 8 8 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 20 14 14 14 14 15 15 15 15 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 23 23 23 23 4 20 24 4 12 4 12 8 13 8 13 9 10 9 10 7 11 7 11 14 25 14 25 8 16 8 16 1 20 24 1 20 24 7 17 7 17 15 26 15 26 14 18 14 18 15 19 15 19 5 17 5 17 22 29 22 29 23 30 23 30 12 27 12 27 21 31 21 31 13 28 13 28 21 32 21 32 33 34 35 33 34 35 33 34 35 9 27 9 27 10 28 10 28 23 37 23 37 22 38 22 38 19 36 19 36 18 36 18 36 17 38 17 38 178.2184 -59.9225 59.4399 0.7319 -179.3542 -178.8149 1.0991 0.1597 -179.7491 179.7076 -0.2013 -0.3319 179.5724 -179.8826 0.0217 -1.4068 176.5509 178.6842 -3.3581 -1.0635 177.2068 178.8479 -2.8819 1.2106 -178.7929 -176.849 3.1475 46.56 -74.3892 161.9414 -135.4262 103.6247 -20.0447 -0.3538 179.7491 179.553 -0.3441 0.1943 -179.7733 -179.7129 0.3194 -0.5298 179.763 179.5649 -0.1423 0.1693 -179.7918 -179.9249 0.114 -0.315 179.5842 179.6884 -0.4124 -179.6101 1.0328 0.3865 -178.9706 -179.9855 -0.0526 0.1169 -179.9502 0.6013 -178.8762 -179.6974 0.8251 0.0705 179.977 -179.6257 0.2807 -0.1811 179.7972 179.7792 -0.2424 -0.014 -179.994 -179.974 0.046 -55.8204 -174.6929 64.6882 63.1794 -55.6931 -176.3121 -172.6095 68.518 -52.101 0.2123 179.6689 -177.9967 1.4599 0.0 -179.9777 179.9667 -0.011 -0.0525 -179.8818 179.2964 -0.533 0.2236 -179.9669 -179.7081 0.1014 0.0315 179.9753 -179.8758 0.068 -0.06 179.9967 179.9198 -0.0234 -0.2573 179.9295 179.5753 -0.2379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 12977 LenP2D= 42190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.85D-05 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00330 0.00854 0.01442 0.01488 0.01604 0.01612 0.01656 0.01672 0.01687 0.01695 0.01721 0.01745 0.01774 0.01858 0.01945 0.01954 0.01972 0.01986 0.01996 0.02008 0.02051 0.02053 0.02089 0.02112 0.02116 0.02169 0.02172 0.02214 0.02221 0.02278 0.02963 0.05335 0.05546 0.05708 0.06487 0.08090 0.13950 0.15798 0.15959 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16022 0.16088 0.16150 0.16227 0.16848 0.19041 0.21841 0.22007 0.22131 0.22455 0.22667 0.23239 0.23619 0.24328 0.24777 0.24884 0.24928 0.25086 0.25270 0.27399 0.29603 0.30971 0.31108 0.32143 0.33094 0.33648 0.33952 0.34004 0.34171 0.34512 0.34530 0.34553 0.34724 0.34845 0.34873 0.34908 0.34962 0.34990 0.35001 0.35242 0.36676 0.37130 0.37723 0.38451 0.38581 0.38849 0.39082 0.39759 0.40315 0.41266 0.42180 0.42452 0.42981 0.44156 0.45282 0.45845 0.48072 0.48597 0.49786 0.50960 0.52396 0.53259 0.55682 0.72472 RFO step: Lambda=-6.24894015D-08. 1 2 3 0.00082136 0.00000223 0.00000000 0.00000216 0.00000001 0.00000001 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 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 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 2.80951 1.87353 2.75816 2.70818 2.73116 2.68562 2.75459 2.73810 2.89466 2.74166 2.72774 2.72451 2.72538 2.74769 2.72631 2.70990 2.73287 2.67866 2.71834 2.69391 2.92690 2.08526 2.60340 2.06030 2.61596 2.06476 2.07239 2.07169 2.63514 2.06484 2.63594 2.06526 2.67254 2.07170 2.65737 2.07158 2.08365 2.08857 2.09271 2.06994 2.69344 2.07019 2.06966 1.88296 2.10220 2.09295 2.08802 2.10073 2.04993 2.13250 2.08936 2.11719 2.07448 2.08482 2.06921 2.12913 2.10657 2.10365 2.07296 2.09885 2.13659 2.04771 2.09012 2.11880 2.07424 2.06399 2.09174 2.12743 2.06715 2.09145 2.12459 1.91255 1.94370 1.86298 1.95901 1.90014 1.88222 2.13011 2.05685 2.09498 2.12774 2.08927 2.06617 2.12268 2.06537 2.09501 2.11052 2.07303 2.09963 2.13432 2.09915 2.04971 2.13079 2.08791 2.06448 2.10882 2.07814 2.09622 2.10560 2.07730 2.10028 1.94008 1.92382 1.93453 1.88519 1.89637 1.88214 2.09579 2.09245 2.09495 2.09450 2.09333 2.09535 2.08465 2.09989 2.09863 3.03564 -1.06953 0.98069 0.00992 -3.13862 -3.12646 0.00818 -0.01754 3.13327 3.11885 -0.01352 0.00592 -3.13799 -3.13050 0.00878 0.01091 3.08125 -3.12339 -0.05305 -0.01722 3.07078 3.11729 -0.07790 -0.02391 3.10764 -3.09599 0.03556 0.85668 -1.31243 2.88828 -2.35557 1.75850 -0.32397 0.00452 -3.13043 3.13657 0.00162 0.00805 -3.13482 -3.12408 0.01624 -0.01166 3.13776 3.13220 -0.00157 0.00177 -3.13856 3.14110 0.00076 0.01621 -3.13186 -3.11584 0.01928 3.13628 -0.00567 -0.01508 3.12615 3.12363 -0.01390 -0.01138 3.13428 0.00292 -3.12194 3.13651 0.01166 0.00116 3.14066 -3.13231 0.00719 -0.00751 3.13709 3.13280 -0.00578 0.00047 3.14101 -3.13982 0.00071 -1.08497 3.10845 1.02603 1.06676 -1.02301 -3.10542 -3.12350 1.06992 -1.01250 0.01183 3.13640 -3.07503 0.04955 0.00262 3.14116 -3.13772 0.00082 0.00205 -3.13853 -3.13919 0.00342 -0.00195 -3.14031 3.13563 -0.00273 0.00008 3.14097 -3.13940 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0.00002 0.00023 0.00020 0.00020 0.00018 0.00005 0.00009 0.00008 0.00011 -0.00023 -0.00016 -0.00022 -0.00014 -0.00070 -0.00042 -0.00052 -0.00071 -0.00044 -0.00053 0.00006 -0.00003 0.00010 0.00000 0.00005 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00009 0.00018 0.00002 0.00011 -0.00012 -0.00020 -0.00005 -0.00013 0.00000 0.00002 -0.00009 -0.00007 -0.00005 -0.00007 -0.00005 -0.00008 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00061 0.00067 0.00048 0.00046 0.00053 0.00033 0.00043 0.00049 0.00030 0.00003 0.00005 -0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00005 0.00007 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 0.00004 0.00004 0.00002 0.00002 0.00003 0.00005 0.00003 0.00000 -0.00003 -0.00001 0.00001 -0.00004 0.00005 -0.00004 -0.00001 -0.00002 -0.00003 -0.00005 0.00002 0.00000 0.00004 0.00000 0.00004 0.00004 -0.00011 0.00003 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00003 0.00006 0.00001 0.00001 0.00001 0.00002 0.00004 0.00000 0.00000 0.00008 0.00001 0.00001 0.00003 0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00002 0.00009 -0.00007 0.00000 -0.00004 0.00004 0.00002 -0.00009 0.00007 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00007 -0.00001 -0.00006 -0.00004 -0.00006 0.00021 0.00003 -0.00013 0.00001 -0.00003 0.00006 -0.00003 -0.00008 -0.00004 0.00012 0.00000 -0.00004 0.00004 -0.00002 -0.00007 0.00009 -0.00007 -0.00003 0.00010 -0.00005 -0.00001 0.00006 0.00001 0.00004 -0.00005 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00002 -0.00002 -0.00006 0.00009 -0.00001 -0.00004 0.00005 -0.00001 0.00010 -0.00010 0.00004 0.00006 -0.00010 -0.00592 -0.00596 -0.00586 -0.00008 -0.00010 -0.00013 -0.00016 -0.00013 -0.00010 -0.00007 -0.00004 0.00008 0.00007 0.00003 0.00002 0.00030 0.00050 0.00033 0.00052 0.00012 0.00019 0.00010 0.00016 -0.00032 -0.00036 -0.00051 -0.00054 -0.00059 -0.00050 -0.00044 -0.00040 -0.00030 -0.00024 0.00011 0.00006 0.00008 0.00003 0.00004 0.00001 0.00007 0.00004 0.00003 0.00000 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00012 0.00016 0.00015 0.00019 -0.00010 -0.00023 -0.00013 -0.00027 -0.00008 -0.00005 -0.00012 -0.00010 -0.00006 -0.00008 -0.00003 -0.00005 0.00000 -0.00001 -0.00003 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00131 0.00136 0.00124 0.00123 0.00128 0.00116 0.00109 0.00114 0.00102 -0.00001 0.00001 -0.00008 -0.00006 -0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00012 0.00011 -0.00002 0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 0.00004 0.00010 0.00006 2.80954 1.87358 2.75819 2.70818 2.73113 2.68561 2.75460 2.73806 2.89471 2.74162 2.72772 2.72449 2.72535 2.74764 2.72633 2.70990 2.73291 2.67866 2.71838 2.69395 2.92680 2.08530 2.60341 2.06030 2.61598 2.06478 2.07240 2.07170 2.63513 2.06485 2.63592 2.06529 2.67260 2.07170 2.65738 2.07159 2.08367 2.08861 2.09271 2.06994 2.69352 2.07020 2.06967 1.88299 2.10222 2.09295 2.08801 2.10070 2.04995 2.13251 2.08936 2.11717 2.07451 2.08479 2.06930 2.12905 2.10657 2.10361 2.07300 2.09886 2.13650 2.04778 2.09013 2.11879 2.07425 2.06399 2.09172 2.12745 2.06721 2.09145 2.12452 1.91251 1.94364 1.86319 1.95904 1.90001 1.88223 2.13008 2.05691 2.09496 2.12766 2.08923 2.06630 2.12269 2.06532 2.09505 2.11050 2.07296 2.09972 2.13426 2.09912 2.04981 2.13074 2.08790 2.06454 2.10883 2.07818 2.09617 2.10559 2.07728 2.10032 1.94006 1.92381 1.93455 1.88516 1.89631 1.88224 2.09578 2.09241 2.09500 2.09449 2.09343 2.09526 2.08470 2.09995 2.09853 3.02972 -1.07549 0.97483 0.00984 -3.13872 -3.12659 0.00803 -0.01767 3.13317 3.11878 -0.01356 0.00600 -3.13791 -3.13048 0.00880 0.01121 3.08175 -3.12307 -0.05253 -0.01710 3.07096 3.11738 -0.07774 -0.02423 3.10729 -3.09650 0.03501 0.85609 -1.31293 2.88785 -2.35597 1.75819 -0.32422 0.00463 -3.13037 3.13664 0.00165 0.00809 -3.13480 -3.12401 0.01628 -0.01164 3.13775 3.13224 -0.00156 0.00178 -3.13857 3.14109 0.00075 0.01632 -3.13170 -3.11569 0.01947 3.13618 -0.00591 -0.01521 3.12589 3.12355 -0.01395 -0.01150 3.13418 0.00285 -3.12202 3.13648 0.01160 0.00117 3.14065 -3.13234 0.00715 -0.00751 3.13710 3.13280 -0.00577 0.00048 3.14101 -3.13982 0.00071 -1.08365 3.10981 1.02728 1.06799 -1.02173 -3.10426 -3.12241 1.07106 -1.01148 0.01181 3.13641 -3.07511 0.04949 0.00260 3.14113 -3.13770 0.00082 0.00204 -3.13855 -3.13906 0.00352 -0.00197 -3.14028 3.13559 -0.00272 0.00008 3.14097 -3.13939 0.00150 -0.00090 3.14139 -3.14143 0.00087 0.00686 -3.13801 -3.13573 0.00259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000010 0.007489 0.000822 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.319955e-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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 20 21 22 22 23 11 39 3 5 6 4 12 7 11 8 13 9 10 8 16 17 14 18 15 19 20 24 14 25 15 26 27 28 22 29 23 30 21 31 21 32 33 34 35 36 23 37 38 1.4867 0.9914 1.4596 1.4331 1.4453 1.4212 1.4577 1.4489 1.5318 1.4508 1.4435 1.4417 1.4422 1.454 1.4427 1.434 1.4462 1.4175 1.4385 1.4256 1.5488 1.1035 1.3777 1.0903 1.3843 1.0926 1.0967 1.0963 1.3945 1.0927 1.3949 1.0929 1.4142 1.0963 1.4062 1.0962 1.1026 1.1052 1.1074 1.0954 1.4253 1.0955 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 3 3 5 2 2 4 3 3 7 2 2 8 2 2 9 4 4 8 5 5 7 6 6 14 6 6 15 1 1 1 4 4 20 3 3 14 5 5 15 9 9 12 10 10 13 7 7 22 8 8 23 9 9 21 10 10 21 11 11 11 33 33 34 18 18 19 16 16 23 17 17 22 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 39 5 6 6 4 12 12 7 11 11 8 13 13 9 10 10 8 16 16 7 17 17 14 18 18 15 19 19 4 20 24 20 24 24 14 25 25 15 26 26 12 27 27 13 28 28 22 29 29 23 30 30 21 31 31 21 32 32 33 34 35 34 35 35 19 36 36 23 37 37 22 38 38 107.8857 120.4471 119.9173 119.635 120.3632 117.4525 122.1831 119.7115 121.3063 118.859 119.4512 118.5567 121.9899 120.6973 120.5306 118.772 120.2552 122.4176 117.3249 119.7551 121.3985 118.8453 118.2578 119.8481 121.8925 118.4387 119.8314 121.7298 109.5813 111.3661 106.741 112.2431 108.8698 107.8435 122.0461 117.849 120.0337 121.9107 119.7062 118.383 121.6207 118.3369 120.0355 120.9236 118.776 120.3002 122.2878 120.2723 117.4399 122.0851 119.6285 118.286 120.8264 119.0689 120.1046 120.6419 119.0208 120.3372 111.1581 110.227 110.8401 108.0131 108.6538 107.8389 120.0801 119.8883 120.0316 120.0061 119.939 120.0549 119.4419 120.3151 120.2428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 39 5 5 6 6 3 3 6 6 3 3 5 5 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 7 7 7 2 2 13 13 2 2 8 8 2 2 10 10 2 2 9 9 4 4 16 16 4 4 8 8 5 5 7 7 6 6 18 18 6 6 14 14 6 6 19 19 6 6 15 15 1 1 1 4 4 4 24 24 24 3 3 25 25 5 5 26 26 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 16 16 37 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 11 11 11 3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 12 12 12 12 7 7 7 7 11 11 11 11 11 11 8 8 8 8 13 13 13 13 9 9 9 9 10 10 10 10 8 8 8 8 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 20 14 14 14 14 15 15 15 15 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 23 23 23 4 20 24 4 12 4 12 8 13 8 13 9 10 9 10 7 11 7 11 14 25 14 25 8 16 8 16 1 20 24 1 20 24 7 17 7 17 15 26 15 26 14 18 14 18 15 19 15 19 5 17 5 17 22 29 22 29 23 30 23 30 12 27 12 27 21 31 21 31 13 28 13 28 21 32 21 32 33 34 35 33 34 35 33 34 35 9 27 9 27 10 28 10 28 23 37 23 37 22 38 22 38 19 36 19 36 18 36 18 36 17 38 17 173.9293 -61.2797 56.1893 0.5684 -179.8298 -179.1329 0.4689 -1.0049 179.5233 178.6972 -0.7746 0.339 -179.7933 -179.3647 0.503 0.6253 176.5427 -178.9572 -3.0398 -0.9867 175.9425 178.6073 -4.4635 -1.3697 178.0547 -177.3871 2.0373 49.0842 -75.1969 165.4864 -134.9644 100.7544 -18.5622 0.2591 -179.3602 179.7121 0.0929 0.4611 -179.6117 -178.9966 0.9306 -0.6683 179.7802 179.4617 -0.0897 0.1015 -179.8265 179.9717 0.0437 0.9285 -179.4425 -178.5246 1.1044 179.6958 -0.3251 -0.8638 179.1153 178.9708 -0.7965 -0.6519 179.5809 0.1671 -178.874 179.7089 0.6678 0.0666 179.9467 -179.4681 0.4121 -0.4302 179.7423 179.4964 -0.3311 0.0269 179.9664 -179.8987 0.0408 -62.1639 178.1011 58.7873 61.1211 -58.6139 -177.9277 -178.9632 61.3018 -58.0119 0.6776 179.7027 -176.1861 2.839 0.1503 179.9752 -179.7779 0.0471 0.1175 -179.8245 -179.8621 0.1959 -0.1117 -179.9265 179.6586 -0.1562 0.0048 179.9643 -179.8741 0.0854 -0.0519 179.9887 -179.9906 0.0499 0.3881 -179.7969 -179.67 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.23479999999984 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6.357334 5.934680 3.463369 7.342420 7.167628 2.172823 3.937909 7.092001 4.100286 6.188390 2.727557 5.376214 8.744488 8.439747 1.096294 3.436789 7.279876 2.181118 9.774458 9.641683 8.138215 4.795520 7.257457 2.490027 5.993236 9.139811 8.594903 0.000000 8.751891 4.683480 5.967452 7.180603 4.943959 3.469479 7.360238 6.375171 3.941653 2.179492 8.535829 6.206695 4.105375 5.387586 2.726782 8.731802 7.062758 3.439577 1.096233 8.998948 2.176328 9.210332 8.456642 9.330924 7.275889 4.783662 5.998864 2.492626 9.556448 6.648198 4.345807 0.000000 2.799522 4.323449 3.063682 2.836086 5.162524 5.117305 3.982542 5.023829 4.957844 6.457369 2.201712 2.827655 6.484362 3.897967 7.024256 4.583542 6.252993 6.176564 7.422508 1.102619 7.303780 5.888535 6.626907 3.088948 2.359530 7.253033 4.279860 8.089070 4.308912 7.112068 6.409884 8.434753 0.000000 3.460709 4.727286 3.650255 2.803267 5.087337 5.834455 3.340529 4.498682 6.075897 7.023472 2.191838 4.068600 6.416404 5.264894 7.244747 3.458816 5.439135 7.386495 8.179017 1.105225 8.336044 4.614370 5.503198 2.506281 3.797727 6.956769 5.853662 8.269915 3.088512 6.387039 7.802749 9.095299 1.786333 0.000000 2.770486 5.639859 4.286617 3.518235 6.258677 6.635579 4.422713 5.746448 6.567029 7.978096 2.201300 4.225712 7.664310 5.439360 8.400210 4.484114 6.791409 7.833514 9.038117 1.107415 8.975466 5.759264 6.813354 2.495080 3.511794 8.301811 5.764380 9.474348 3.806628 7.786977 8.048671 10.041357 1.795339 1.788234 0.000000 8.632477 5.400606 6.258712 7.657440 6.233985 3.955346 8.277300 7.660218 3.451450 3.452174 8.729049 5.897492 5.890328 4.678588 4.670893 9.718014 8.666475 2.178025 2.172340 9.028574 1.095365 10.488974 10.014352 9.690882 6.813690 6.797367 4.832143 4.830037 10.343511 8.500970 2.509957 2.508118 8.249298 9.347640 9.942212 0.000000 6.140831 6.236023 5.937633 4.693667 5.403465 7.657397 3.472514 3.952804 8.654543 8.289244 4.973725 7.210262 6.286553 8.412465 7.648789 2.160884 3.428084 10.015250 9.714315 5.641182 10.488465 1.095497 2.189890 4.217634 7.325440 6.055094 9.349865 8.388901 2.444801 4.320047 10.806943 10.300638 6.526185 5.098510 6.125757 11.576960 0.000000 7.453016 5.937222 6.244075 5.422038 4.679624 7.166107 3.973137 3.465319 8.437198 7.358397 6.311838 7.688142 4.993575 8.622949 6.357327 3.433696 2.165043 9.639720 8.734047 7.050924 9.771635 2.191679 1.095217 5.886525 8.140517 4.380911 9.681084 6.837292 4.314142 2.465646 10.591846 9.082006 7.678383 6.475361 7.810414 10.804996 2.525587 0.000000 0.991430 5.356224 3.932613 3.315456 6.108949 6.280978 4.426491 5.725077 6.109127 7.669692 2.024517 3.686292 7.521846 4.897248 8.183381 4.682316 6.873876 7.359204 8.685160 2.685363 8.551559 6.026476 7.014630 2.312016 2.806149 8.226467 5.157563 9.271799 4.081695 7.844637 7.526590 9.716265 3.096353 3.679126 2.531429 9.503923 6.480533 8.050594 0.000000 0.4235026 0.2248892 0.1514277 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= 256 256 256 256 256 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 12935 LenP2D= 41949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.59D-05 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 255 255 255 255 255 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -921.650485696083 -921.764670094502 -0.114184398418 -921.943876847770 -0.179206753269 -921.952384585671 -0.008507737900 -921.959118416261 -0.006733830590 -921.961836251782 -0.002717835521 -921.961915342228 -0.000079090446 -921.961923879681 -0.000008537453 -921.961918724119 0.000005155562 -921.961913217065 0.000005507054 -921.961935393253 -0.000022176187 -921.961947470395 -0.000012077143 -921.961948562476 -0.000001092081 -921.961951204815 -0.000002642339 -921.961823034942 0.000128169873 -921.961846900964 -0.000023866021 -921.961846877034 0.000000023930 -921.961846909743 -0.000000032710 -921.961846911033 -0.000000001290 -921.961846911777 -0.000000000744 -921.961846911830 -0.000000000053 -921.961846911884 -0.000000000054 -921.961846911890 -0.000000000006 -921.961846912 23 9.182171965812e+02 -5.699285113053e+03 2.081377244267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 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. -6.19322753e-01 -4.14521494e-01 -4.21912109e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011352480 -0.007358437 0.019133515 0.012869039 -0.010276740 0.001330242 0.022519765 -0.006022923 -0.000193219 -0.028095474 0.002452163 0.001985820 -0.004253540 0.016348838 -0.001389854 -0.011102368 -0.005750628 0.000170431 -0.004030369 -0.012556705 -0.000996248 0.005402104 0.015773835 -0.000114532 -0.013919534 -0.012225771 0.000911629 -0.000734681 0.014268767 -0.000622885 -0.007292356 0.001437944 0.002397966 -0.027356290 -0.007632791 -0.002738754 -0.021899525 -0.000954294 0.000005873 0.026015892 0.009396888 -0.000649609 0.020008731 -0.002228387 0.000270076 0.003929782 -0.015648273 0.000349097 0.017227930 0.001676117 0.000225998 0.011446246 -0.000659251 0.000103777 -0.002004635 0.009815959 -0.000346886 -0.000055899 0.001448886 -0.010346824 0.012024438 -0.007307040 0.000277185 -0.010315448 0.011120273 -0.000470415 -0.015157321 0.003149895 -0.000366711 0.010124653 0.000559162 -0.007377652 0.003808357 0.004723273 0.000601992 0.003950409 0.001627633 -0.000112708 0.001469544 -0.004509487 0.000147032 0.001764866 0.004316412 -0.000207235 -0.003315384 0.004386905 -0.001055839 -0.003477876 0.001283550 -0.000059489 0.001548212 -0.004978054 0.000255326 0.002086311 0.004761074 -0.000238746 0.003790139 0.000431130 0.001040272 -0.002934551 0.002957971 -0.003150413 -0.006034203 -0.006764265 0.000823050 0.004205413 0.000580291 -0.000027493 -0.004555307 -0.001206861 0.000167293 -0.001665869 0.004625552 -0.000197111 -0.007343682 -0.011062606 0.000466048 0.028095474 0.008487868 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -921.972659824177 -921.972667934726 -0.000008110549 -921.972667782345 0.000000152381 -921.972668029258 -0.000000246913 -921.972668030385 -0.000000001127 -921.972668036317 -0.000000005932 -921.972668036586 -0.000000000269 -921.972668036614 -0.000000000028 -921.972668036582 0.000000000032 -921.972668037 9 9.172273824556e+02 -5.659461778543e+03 2.062019288515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 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 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 -18.762393 -9.961459 -9.921363 -9.919243 -9.917844 -9.917270 -9.916646 -9.916414 -9.914680 -9.913996 -9.912886 -9.907970 -9.907078 -9.906688 -9.906098 -9.905986 -9.905842 -9.905370 -9.904293 -9.903778 -9.900104 -9.894095 -9.893426 -0.929137 -0.811710 -0.787353 -0.756324 -0.751408 -0.724774 -0.702974 -0.682285 -0.676110 -0.670206 -0.656175 -0.632935 -0.586288 -0.578718 -0.566599 -0.553494 -0.543843 -0.528517 -0.499435 -0.484704 -0.463555 -0.459076 -0.449876 -0.444467 -0.428856 -0.417087 -0.410470 -0.398178 -0.393376 -0.384286 -0.377802 -0.369861 -0.369464 -0.365772 -0.363747 -0.345946 -0.344824 -0.344419 -0.335642 -0.332507 -0.330710 -0.314382 -0.302206 -0.300006 -0.298971 -0.294433 -0.281246 -0.263679 -0.257991 -0.249122 -0.225633 -0.224043 -0.220360 -0.204563 -0.170617 -0.091534 -0.061621 -0.041327 -0.032821 -0.011075 0.001307 0.038115 0.056080 0.065822 0.086561 0.093676 0.105711 0.108302 0.116286 0.117101 0.119139 0.124138 0.129598 0.131007 0.134628 0.146171 0.149853 0.156184 0.159384 0.173835 0.177332 0.184449 0.185099 0.196492 0.205447 0.210000 0.216138 0.219166 0.222020 0.225459 0.229645 0.237658 0.245642 0.254834 0.255669 0.259651 0.261619 0.267916 0.277972 0.284107 0.289103 0.290757 0.298098 0.304459 0.305648 0.317939 0.320247 0.328116 0.331336 0.336941 0.340025 0.348474 0.352334 0.353986 0.358464 0.362395 0.366273 0.370644 0.374885 0.377788 0.380570 0.382177 0.385499 0.392486 0.394633 0.399323 0.400998 0.410833 0.412285 0.416280 0.423148 0.425772 0.436064 0.440150 0.443811 0.452330 0.463870 0.475495 0.478229 0.486914 0.496773 0.498208 0.512966 0.522868 0.537680 0.539993 0.547112 0.553303 0.565565 0.571216 0.585016 0.597229 0.608898 0.619740 0.630165 0.634343 0.639013 0.647382 0.654437 0.668907 0.675885 0.684332 0.692338 0.699439 0.711328 0.724908 0.729833 0.764050 0.781431 0.812660 0.821907 0.838006 0.861595 0.879459 0.910357 0.923200 0.940001 0.946103 0.955963 0.959068 0.976264 0.983680 0.987865 0.993462 1.002389 1.015587 1.019246 1.036164 1.044328 1.062198 1.074793 1.093008 1.104923 1.123220 1.138143 1.146978 1.175207 1.181251 1.199122 1.203423 1.225448 1.232629 1.248388 1.260206 1.273358 1.283462 1.307515 1.318375 1.339709 1.378640 1.429052 1.438336 1.448205 1.486421 1.527890 1.719915 22.253914 22.450297 22.499242 22.522296 22.551339 22.573789 22.590337 22.610777 22.621994 22.632659 22.652743 22.659012 22.688267 22.700090 22.736320 22.765932 22.771822 22.785165 22.794191 22.804798 22.818170 22.849064 41.508829 29.118370 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6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13238 0.85943 0.94457 0.93552 1.20356 1.03733 1.18715 0.45165 0.26837 0.44105 1.17430 0.81364 0.74474 0.50645 0.91855 0.91793 0.77688 -0.09087 0.03923 0.22155 1.17433 0.81370 0.74795 0.50615 0.92181 0.91261 0.77168 -0.17059 -0.27040 0.22123 1.17434 0.81373 0.74617 0.46063 0.91195 0.89167 0.78182 0.03301 -0.08725 0.21929 1.17431 0.81372 0.74894 0.48677 0.91757 0.91977 0.77501 -0.06046 -0.22032 0.21596 1.17430 0.81364 0.74486 0.52499 0.91699 0.91929 0.78082 -0.03098 -0.01636 0.21965 1.17434 0.81373 0.74724 0.51949 0.91651 0.91292 0.77458 -0.12013 -0.28892 0.22095 1.17433 0.81372 0.74832 0.48055 0.91626 0.91410 0.77570 -0.07181 -0.13377 0.21882 1.17434 0.81378 0.75555 0.43256 0.92804 0.91865 0.76679 -0.16361 -0.33570 0.20439 1.17434 0.81379 0.75546 0.43110 0.92705 0.91803 0.76898 -0.15134 -0.34603 0.20596 1.17442 0.81396 0.73418 0.64755 0.92020 0.82345 0.80267 0.18630 0.09200 0.06041 1.17436 0.81389 0.75154 0.57992 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0.51600 0.24614 0.52058 0.25724 0.52047 0.24935 0.51630 0.24051 0.51630 0.24104 0.50956 0.23620 0.50802 0.25439 0.51077 0.28305 0.51637 0.25666 0.51644 0.25548 0.51617 0.25255 0.48980 0.16786 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 O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.461003 -0.022410 0.371515 0.054657 0.228721 -0.047191 0.329281 0.163791 0.505212 0.502666 -0.255149 -0.435828 -0.435676 -0.545702 -0.528992 -0.448363 -0.375039 -0.475914 -0.472111 -0.713027 -0.248378 -0.282661 -0.278477 0.213315 0.295049 0.225440 0.233518 0.237864 0.222173 0.230175 0.243191 0.242664 0.254240 0.237596 0.206183 0.226971 0.228084 0.231271 0.342345 0.00000 -6.11216591e-01 -3.14079950e-01 -4.64744532e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5536 -0.7983 -1.1813 2.1086 -109.8562 -109.3465 -143.3919 6.8656 1.3164 1.6100 11.0086 11.5184 -22.5270 6.8656 1.3164 1.6100 0.7446 4.2480 -1.0124 -27.0285 -10.0159 0.6207 -1.2120 5.2327 0.2213 0.8662 -5339.1048 -2718.0632 -307.1321 -38.8261 -63.9131 62.1931 -39.2387 -65.6407 13.5421 -1271.4865 -1177.2000 -631.2366 -23.5651 -39.0234 -9.7070 0 -921.972668 7.908E-9 1.363E-5 8.1846468,8.563641,-16.7482878,5.1043768,0.9787154,1.1969791 C01 [X(C22H16O1)] -0.6112166 -0.31408 -0.4647445 @ 0.000027941 -0.000005993 -0.000078983 0.000007317 0.000002808 0.000000797 0.000015493 0.000000609 0.000003389 -0.000004067 0.000019917 -0.000006593 0.000019647 0.000019519 -0.000001925 -0.000008015 -0.000001813 0.000001683 -0.000005148 -0.000004438 -0.000012208 -0.000006693 -0.000004844 -0.000003039 -0.000001908 -0.000008791 -0.000000997 -0.000023634 -0.000002230 0.000001467 0.000006240 -0.000005235 0.000062524 -0.000021143 0.000006399 -0.000003930 -0.000032568 -0.000013167 0.000003463 0.000016411 0.000008097 -0.000000356 0.000012298 -0.000001316 0.000001181 0.000017482 -0.000014763 0.000003319 0.000003367 -0.000020619 0.000002854 -0.000007933 0.000009285 -0.000000686 0.000016344 -0.000009177 0.000002391 -0.000014852 0.000004703 -0.000022137 -0.000002502 0.000017289 0.000000104 -0.000002464 -0.000012760 -0.000000425 0.000011521 0.000003835 0.000001563 -0.000017222 0.000006501 0.000008805 -0.000001121 -0.000004731 -0.000006765 -0.000005365 0.000002073 0.000000571 -0.000003907 0.000001224 -0.000001851 -0.000001279 -0.000003118 0.000001482 -0.000001165 -0.000009356 -0.000002835 0.000002221 0.000005543 0.000002259 0.000000228 0.000004966 0.000000135 -0.000005780 0.000003460 0.000000626 0.000018069 -0.000002354 0.000018907 0.000015858 0.000000277 0.000003525 0.000007491 0.000006634 -0.000003517 -0.000003616 -0.000000443 0.000001399 0.000001756 0.000001244 0.000001882 -0.000003062 -0.000005763 0.000000287 -0.000026241 0.000006525 0.000021634 280.23479999999984 AuxInfo=1/0/N:20,23,22,21,19,18,17,16,15,14,13,12,11,10,9,8,7,5,3,4,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:39OC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5s7;s6;s6;s1s4;s3;s5;s9s12;s10s13;s7;s8;s9;s10;s11;s18s19;s16;s17s22;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000198164 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C22H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.23479999999984 0 1 AuxInfo=1/0/N:20,23,22,21,19,18,17,16,15,14,13,12,11,10,9,8,7,5,3,4,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:39OC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5s7;s6;s6;s1s4;s3;s5;s9s12;s10s13;s7;s8;s9;s10;s11;s18s19;s16;s17s22;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11064.inp" -scrdir="/scratch/" chk=000198164-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 000198164 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000156 0.000049 0.029018 0.007881 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.433791e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1758.2424489581 262 616 262 78 78 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 39 39 39 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 0 280.23479999999984 AuxInfo=1/0/N:20,23,22,21,19,18,17,16,15,14,13,12,11,10,9,8,7,5,3,4,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:39OC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5s7;s6;s6;s1s4;s3;s5;s9s12;s10s13;s7;s8;s9;s10;s11;s18s19;s16;s17s22;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.384105 0.000000 2.978792 1.459555 0.000000 2.466417 2.499403 1.421166 0.000000 5.166102 1.433107 2.510776 2.904180 0.000000 5.318673 1.445265 2.514609 3.814108 2.488154 0.000000 3.678898 2.877114 2.482002 1.448939 2.512552 4.322194 0.000000 4.883993 2.490638 2.886157 2.517258 1.450823 3.812243 1.454013 0.000000 5.222977 2.508966 2.909354 4.330404 3.811625 1.441749 5.202169 4.999408 0.000000 6.694491 2.507284 3.838052 5.006474 2.886559 1.442208 5.210868 4.337249 2.481984 0.000000 1.486728 3.914149 2.574570 1.531789 4.434637 5.088143 2.566764 3.908337 5.290779 6.389019 0.000000 2.835290 2.493339 1.457665 2.520171 3.816110 2.852695 3.835567 4.342572 2.465458 4.294581 2.995194 0.000000 6.564593 2.472870 3.817917 4.347001 1.443456 2.837838 3.848343 2.531273 4.279337 2.456050 5.877530 4.964966 0.000000 4.098384 2.864442 2.480684 3.780898 4.297511 2.478773 4.962323 5.172980 1.446173 3.794334 4.371714 1.377657 5.140730 0.000000 7.201189 2.861503 4.321044 5.189008 2.472316 2.474897 4.984742 3.801637 3.788560 1.438483 6.689920 5.155185 1.384307 4.953622 0.000000 4.178849 4.318444 3.818022 2.534178 3.808085 5.763309 1.442700 2.474142 6.622389 6.607447 2.964605 5.052952 5.005256 6.277794 6.251288 0.000000 6.103530 3.812497 4.319674 3.815632 2.515774 5.003509 2.486448 1.434014 6.295210 5.232474 5.052154 5.776453 2.962627 6.580517 4.346820 2.808322 0.000000 6.513173 3.799374 4.326820 5.747848 4.962367 2.474301 6.584637 6.261178 1.417484 2.841617 6.675072 3.762890 5.118737 2.503346 4.279944 8.014404 7.477597 0.000000 7.731846 3.805841 4.995992 6.272533 4.312035 2.481458 6.599291 5.762645 2.845429 1.425554 7.569037 5.137068 3.763989 4.291408 2.501670 8.010208 6.630062 2.443581 0.000000 2.507423 4.583362 3.286322 2.557631 5.188116 5.611083 3.504619 4.746609 5.655966 6.921997 1.548850 3.407043 6.579686 4.652844 7.310041 3.803866 5.854466 6.962563 8.016371 0.000000 7.655399 4.305246 5.191299 6.580398 5.164745 2.859987 7.181987 6.581294 2.462496 2.460298 7.690733 4.927920 4.916330 3.796185 3.784722 8.622759 7.621918 1.414245 1.406217 8.034075 0.000000 5.544764 5.167469 4.966805 3.815330 4.308009 6.579246 2.484988 2.857316 7.612249 7.193946 4.358269 6.299609 5.216401 7.446600 6.569851 1.394456 2.435504 8.958122 8.619107 5.112486 9.402031 0.000000 6.389241 4.965811 5.175444 4.326834 3.800855 6.260076 2.877927 2.475297 7.474272 6.598848 5.246273 6.611758 4.357337 7.582236 5.741426 2.442108 1.394879 8.723529 8.006112 6.019837 8.956537 1.425306 0.000000 2.091203 4.652668 3.452728 2.158095 4.899879 5.938271 2.624160 4.071414 6.277952 7.158481 1.103474 4.049911 6.324609 5.426482 7.288645 2.461647 4.976942 7.678487 8.410040 2.159629 8.634387 3.785396 4.883709 0.000000 2.113426 3.473683 2.190494 2.735659 4.691876 3.941568 4.176341 4.974944 3.452209 5.383212 2.605084 1.090262 5.936252 2.142462 6.216995 5.180230 6.385311 4.643005 6.198365 2.912422 5.895730 6.521495 7.046745 3.664334 0.000000 7.298300 3.464542 4.704828 4.999560 2.200119 3.930363 4.212470 2.767917 5.371719 3.435745 6.507606 5.948675 1.092624 6.210651 2.132636 5.135986 2.627253 6.179083 4.632382 7.233190 5.876526 5.048868 3.954155 6.806193 6.872805 0.000000 4.502091 3.961008 3.473331 4.666089 5.394057 3.466162 5.939660 6.244954 2.190809 4.668281 4.998958 2.147800 6.206397 1.096660 5.923577 7.196021 7.660792 2.726063 4.918020 5.134660 4.134998 8.419154 8.628820 6.071968 2.472712 7.284162 0.000000 8.288178 3.957790 5.417324 6.260199 3.465430 3.465161 5.961633 4.685939 4.666181 2.188465 7.770090 6.221850 2.156274 5.926947 1.096292 7.159208 4.991348 4.912773 2.727576 8.379287 4.128042 7.336279 6.363753 8.338274 7.291846 2.456857 6.844796 0.000000 3.789514 4.985326 4.194820 2.784348 4.708478 6.412162 2.205597 3.475294 7.094691 7.396449 2.602758 5.216516 5.989531 6.536935 7.178411 1.092668 3.900278 8.509439 8.766562 3.357436 9.253033 2.131362 3.416684 1.785595 5.113183 6.193432 7.349876 8.130107 0.000000 7.027992 4.169375 4.969637 4.702514 2.745401 5.134519 3.479110 2.190979 6.523699 5.055335 6.035127 6.397616 2.614337 7.027797 3.935872 3.901007 1.092889 7.570491 6.377245 6.809938 7.510079 3.418421 2.141234 6.032282 7.121066 1.915372 8.123671 4.372003 4.992652 0.000000 6.766995 4.678518 4.956475 6.357334 5.934679 3.463370 7.342420 7.167627 2.172823 3.937909 7.092001 4.100286 6.188389 2.727558 5.376213 8.744487 8.439746 1.096293 3.436789 7.279876 2.181118 9.774458 9.641683 8.138216 4.795520 7.257457 2.490027 5.993236 9.139811 8.594903 0.000000 8.751890 4.683481 5.967453 7.180603 4.943960 3.469479 7.360238 6.375171 3.941653 2.179492 8.535830 6.206694 4.105375 5.387586 2.726782 8.731802 7.062759 3.439577 1.096232 8.998948 2.176328 9.210333 8.456642 9.330925 7.275889 4.783662 5.998864 2.492626 9.556448 6.648199 4.345807 0.000000 2.799522 4.323449 3.063682 2.836086 5.162524 5.117305 3.982542 5.023829 4.957845 6.457369 2.201713 2.827655 6.484362 3.897966 7.024256 4.583542 6.252992 6.176564 7.422509 1.102620 7.303779 5.888535 6.626907 3.088948 2.359531 7.253034 4.279860 8.089070 4.308912 7.112069 6.409884 8.434753 0.000000 3.460709 4.727285 3.650255 2.803267 5.087337 5.834455 3.340529 4.498683 6.075897 7.023472 2.191839 4.068600 6.416405 5.264894 7.244747 3.458816 5.439134 7.386495 8.179018 1.105226 8.336044 4.614370 5.503198 2.506282 3.797728 6.956769 5.853662 8.269915 3.088511 6.387039 7.802749 9.095299 1.786334 0.000000 2.770487 5.639859 4.286618 3.518236 6.258678 6.635579 4.422714 5.746449 6.567030 7.978097 2.201301 4.225713 7.664311 5.439360 8.400211 4.484114 6.791409 7.833515 9.038118 1.107415 8.975466 5.759265 6.813355 2.495080 3.511795 8.301812 5.764381 9.474349 3.806629 7.786978 8.048671 10.041358 1.795340 1.788235 0.000000 8.632477 5.400607 6.258713 7.657441 6.233986 3.955347 8.277300 7.660218 3.451450 3.452174 8.729050 5.897493 5.890328 4.678589 4.670893 9.718015 8.666475 2.178026 2.172340 9.028574 1.095366 10.488975 10.014352 9.690883 6.813690 6.797367 4.832143 4.830037 10.343512 8.500970 2.509957 2.508117 8.249298 9.347640 9.942213 0.000000 6.140831 6.236022 5.937633 4.693667 5.403465 7.657397 3.472515 3.952804 8.654543 8.289244 4.973725 7.210262 6.286554 8.412465 7.648789 2.160884 3.428084 10.015250 9.714316 5.641183 10.488464 1.095497 2.189890 4.217635 7.325441 6.055094 9.349865 8.388901 2.444802 4.320047 10.806943 10.300638 6.526185 5.098510 6.125758 11.576960 0.000000 7.453015 5.937221 6.244074 5.422037 4.679624 7.166106 3.973137 3.465318 8.437197 7.358397 6.311838 7.688142 4.993575 8.622948 6.357327 3.433696 2.165043 9.639719 8.734047 7.050924 9.771634 2.191678 1.095216 5.886525 8.140516 4.380911 9.681083 6.837292 4.314142 2.465645 10.591845 9.082006 7.678382 6.475360 7.810414 10.804996 2.525587 0.000000 0.991431 5.356224 3.932613 3.315457 6.108950 6.280979 4.426491 5.725077 6.109128 7.669693 2.024518 3.686293 7.521847 4.897248 8.183382 4.682316 6.873876 7.359204 8.685161 2.685363 8.551559 6.026477 7.014631 2.312017 2.806150 8.226468 5.157563 9.271799 4.081696 7.844638 7.526591 9.716266 3.096353 3.679127 2.531429 9.503924 6.480534 8.050594 0.000000 C22H16O 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 0 280.23479999999984 AuxInfo=1/0/N:20,23,22,21,19,18,17,16,15,14,13,12,11,10,9,8,7,5,3,4,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:39OC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5s7;s6;s6;s1s4;s3;s5;s9s12;s10s13;s7;s8;s9;s10;s11;s18s19;s16;s17s22;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4235026 0.2248892 0.1514277 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= 14535 NPrTT= 75222 LenC2= 12935 LenP2D= 41949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.59D-05 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 255 255 255 255 255 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -921.682167900653 -921.788382305566 -0.106214404912 -921.945647764380 -0.157265458814 -921.953424505971 -0.007776741591 -921.966566276862 -0.013141770891 -921.972482412894 -0.005916136032 -921.972627151712 -0.000144738819 -921.972642553950 -0.000015402237 -921.972639786546 0.000002767404 -921.972631397198 0.000008389348 -921.972627900446 0.000003496752 -921.972662928554 -0.000035028108 -921.972672759884 -0.000009831331 -921.972673935836 -0.000001175952 -921.972677838083 -0.000003902247 -921.972683402287 -0.000005564204 -921.972682929404 0.000000472883 -921.972682380194 0.000000549210 -921.972688557537 -0.000006177343 -921.972711665343 -0.000023107806 -921.972711650507 0.000000014836 -921.972711671582 -0.000000021076 -921.972711673210 -0.000000001628 -921.972711673777 -0.000000000568 -921.972711673782 -0.000000000005 -921.972711673797 -0.000000000015 -921.972711674 26 9.172272339807e+02 -5.659461621918e+03 2.062019227305e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228136 IEndB= 228136 NGot= 402653184 MDV= 402510595 LenX= 402510595 LenY= 402441510 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652528 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= 800000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 2.42D+03 3.96D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 5.26D+02 4.87D+00. 117 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 3.89D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.40D-03 2.46D-03. 91 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 1.49D-07 2.54D-05. 15 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 2.66D-11 3.23D-07. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 3.72D-14 2.89D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 576 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 444.966 21.658 285.895 0.730 -1.253 102.899 1117.826 46.983 637.528 10.276 -10.763 163.452 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6832.900S Mon Nov 6 00:10:33 2017 -18.76240 -9.96146 -9.92137 -9.91924 -9.91785 -9.91728 -9.91665 -9.91642 -9.91468 -9.91400 -9.91289 -9.90797 -9.90708 -9.90669 -9.90610 -9.90598 -9.90584 -9.90537 -9.90429 -9.90378 -9.90011 -9.89410 -9.89342 -0.92914 -0.81171 -0.78735 -0.75633 -0.75141 -0.72478 -0.70297 -0.68228 -0.67611 -0.67021 -0.65617 -0.63294 -0.58629 -0.57872 -0.56660 -0.55350 -0.54384 -0.52852 -0.49943 -0.48471 -0.46356 -0.45908 -0.44988 -0.44447 -0.42886 -0.41709 -0.41047 -0.39818 -0.39338 -0.38429 -0.37781 -0.36986 -0.36946 -0.36577 -0.36375 -0.34595 -0.34482 -0.34442 -0.33564 -0.33251 -0.33071 -0.31438 -0.30220 -0.30001 -0.29897 -0.29443 -0.28125 -0.26368 -0.25799 -0.24912 -0.22563 -0.22404 -0.22037 -0.20456 -0.17062 -0.09153 -0.06162 -0.04133 -0.03282 -0.01108 0.00131 0.03811 0.05608 0.06582 0.08657 0.09367 0.10571 0.10830 0.11629 0.11709 0.11914 0.12414 0.12960 0.13101 0.13463 0.14617 0.14984 0.15618 0.15938 0.17383 0.17733 0.18445 0.18510 0.19649 0.20545 0.21000 0.21614 0.21916 0.22202 0.22546 0.22965 0.23765 0.24564 0.25484 0.25567 0.25964 0.26163 0.26793 0.27798 0.28410 0.28910 0.29076 0.29810 0.30445 0.30565 0.31794 0.32024 0.32811 0.33134 0.33694 0.34003 0.34847 0.35233 0.35399 0.35846 0.36240 0.36626 0.37064 0.37488 0.37779 0.38057 0.38217 0.38550 0.39249 0.39463 0.39932 0.40101 0.41083 0.41229 0.41628 0.42316 0.42577 0.43607 0.44015 0.44381 0.45233 0.46388 0.47549 0.47822 0.48691 0.49677 0.49820 0.51296 0.52287 0.53768 0.53999 0.54710 0.55330 0.56556 0.57120 0.58502 0.59721 0.60889 0.61974 0.63016 0.63434 0.63902 0.64737 0.65444 0.66890 0.67588 0.68433 0.69234 0.69943 0.71131 0.72491 0.72983 0.76406 0.78142 0.81266 0.82191 0.83800 0.86159 0.87946 0.91034 0.92319 0.94000 0.94611 0.95596 0.95907 0.97627 0.98368 0.98787 0.99346 1.00239 1.01558 1.01925 1.03616 1.04432 1.06220 1.07479 1.09302 1.10491 1.12321 1.13814 1.14696 1.17520 1.18124 1.19913 1.20339 1.22543 1.23263 1.24837 1.26020 1.27336 1.28347 1.30752 1.31838 1.33972 1.37865 1.42905 1.43833 1.44820 1.48642 1.52789 1.71991 22.25391 22.45030 22.49924 22.52229 22.55134 22.57379 22.59033 22.61077 22.62199 22.63266 22.65274 22.65901 22.68827 22.70009 22.73632 22.76593 22.77182 22.78517 22.79419 22.80480 22.81817 22.84906 41.50882 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 O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.460975 -0.022264 0.371460 0.054601 0.228380 -0.047106 0.329433 0.163840 0.504976 0.502705 -0.255196 -0.435769 -0.435695 -0.545746 -0.528953 -0.448257 -0.375093 -0.475879 -0.472087 -0.712990 -0.248377 -0.282679 -0.278466 0.213334 0.295063 0.225422 0.233509 0.237881 0.222168 0.230189 0.243178 0.242675 0.254239 0.237609 0.206187 0.226974 0.228091 0.231267 0.342349 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O C C C C C C C C C C C C C C C C C C C C C C -0.118626 -0.022264 0.371460 0.054601 0.228380 -0.047106 0.329433 0.163840 0.504976 0.502705 -0.041862 -0.140706 -0.210273 -0.312237 -0.291072 -0.226089 -0.144904 -0.232701 -0.229412 -0.014956 -0.021403 -0.054587 -0.047198 0.00000 -6.41857763e-01 2.61544325e-01 4.55797292e-01 4.44966219e+02 2.16579072e+01 2.85894886e+02 7.29871884e-01 -1.25280059e+00 1.02899134e+02 -9.0298 -4.4309 -0.0004 0.0005 0.0007 7.3458 28.1679 60.2125 70.2715 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.5085 60.2053 70.2675 85.3434 157.3606 178.8032 192.1853 213.4643 223.5830 238.4266 255.9381 256.6292 281.7150 300.5270 333.2543 362.6059 386.6288 437.5902 454.0324 457.2243 472.8756 478.4223 509.5647 518.3009 527.8281 532.6602 551.4314 568.0485 609.4239 637.5020 639.0164 686.2964 702.0175 708.8044 732.1591 765.8571 772.6285 791.4204 801.7128 825.5530 838.9101 841.5006 861.7512 875.7410 877.3516 915.3601 928.8868 952.2288 970.2879 982.2890 983.5527 988.1298 996.1379 1010.2546 1023.7467 1041.9135 1052.3992 1062.6729 1081.1997 1093.1278 1124.5400 1137.0193 1166.4111 1184.3240 1187.4378 1205.0927 1225.6769 1235.8303 1257.5270 1267.9817 1280.8646 1299.5160 1322.0710 1343.7766 1373.6701 1383.6028 1386.2017 1401.9639 1411.5203 1419.5902 1425.6697 1429.2530 1439.4999 1461.9275 1464.7935 1474.1276 1489.6870 1498.2215 1521.9596 1558.4191 1587.6148 1592.1700 1608.0830 1618.1496 1637.1518 2976.6314 3021.2663 3066.8771 3101.5070 3121.7052 3124.2208 3127.7182 3129.5008 3131.6243 3145.1733 3156.5192 3159.8674 3168.0185 3175.3900 3190.1335 3549.4007 3.8782 4.4156 4.2541 3.5718 4.0453 3.6046 3.0457 3.5369 1.5933 3.3271 2.9928 1.2749 3.6336 4.8297 6.9098 3.8800 4.8221 3.6232 4.3336 3.5076 4.4160 3.9392 6.1951 3.6689 3.4952 6.4634 4.6070 3.1157 6.2799 3.6952 5.8523 5.2640 2.9029 6.0542 2.7383 1.3588 1.4117 2.0415 5.1353 2.9965 2.2442 2.1324 1.9032 3.0714 3.5793 1.4922 4.1047 1.4290 1.3888 2.1262 1.4343 1.3745 1.5110 4.0845 5.3102 3.3837 2.2061 2.2220 2.0965 2.2345 2.3587 1.9227 1.2634 1.2930 1.1324 1.3183 1.4917 1.5995 1.6803 1.8060 2.2456 1.3904 2.2582 2.6477 3.3165 2.4821 1.4329 3.1436 1.7267 2.9314 3.3516 2.5664 3.8776 1.0507 2.3111 1.4538 2.3241 4.5216 3.7425 6.1257 8.2064 5.6493 6.4539 5.9830 7.1645 1.0377 1.0834 1.0979 1.0990 1.0868 1.0896 1.0876 1.0862 1.0912 1.0894 1.0991 1.0946 1.0959 1.0941 1.0937 1.0662 0.0017 0.0094 0.0124 0.0153 0.0590 0.0679 0.0663 0.0950 0.0469 0.1114 0.1155 0.0495 0.1699 0.2570 0.4521 0.3006 0.4247 0.4088 0.5263 0.4320 0.5818 0.5312 0.9478 0.5807 0.5737 1.0805 0.8254 0.5924 1.3742 0.8848 1.4080 1.4608 0.8429 1.7921 0.8648 0.4696 0.4965 0.7534 1.9447 1.2032 0.9306 0.8897 0.8327 1.3878 1.6233 0.7367 2.0867 0.7634 0.7703 1.2087 0.8175 0.7907 0.8834 2.4561 3.2791 2.1643 1.4396 1.4784 1.4439 1.5731 1.7574 1.4645 1.0127 1.0685 0.9407 1.1280 1.3203 1.4393 1.5655 1.7107 2.1706 1.3835 2.3255 2.8169 3.6871 2.7996 1.6222 3.6404 2.0269 3.4805 4.0136 3.0888 4.7341 1.3231 2.9216 1.8614 3.0387 5.9799 5.1076 8.7655 12.1869 8.4377 9.8330 9.2301 11.3140 5.4173 5.8268 6.0842 6.2289 6.2399 6.2663 6.2685 6.2679 6.3052 6.3493 6.4523 6.4392 6.4804 6.4996 6.5578 7.9139 1.3447 1.3630 1.0046 1.2757 2.1899 0.8608 5.9837 4.6798 2.4324 2.0335 7.0712 109.0691 11.8756 1.7059 1.6253 1.9795 1.8396 0.6893 3.8003 4.5425 7.3768 0.6956 1.2620 4.0364 0.5026 1.6730 6.9940 2.0998 5.3588 2.1872 7.0226 4.5561 0.4020 0.1932 44.1248 39.3192 60.6763 5.7012 6.6293 2.7656 11.3476 10.0526 9.8703 65.7822 22.4654 1.5731 1.0224 0.4825 0.6853 12.4753 1.1844 1.3631 0.4599 4.6672 1.8817 24.3571 17.5728 68.1921 5.2201 13.8638 4.2239 5.6083 3.3112 2.1529 3.3721 10.5984 11.4244 5.3918 1.4306 22.4094 3.6533 9.6737 2.2557 0.9907 5.3812 15.6443 17.0702 7.5527 8.0664 0.1898 0.4207 0.6320 1.2766 11.8934 10.5963 7.5420 3.0868 1.1539 2.6680 1.7680 4.2692 11.7525 2.4992 2.6567 0.7466 39.0684 30.9155 41.2486 19.6307 1.0166 13.3164 1.0569 3.2506 27.2050 13.5151 52.3026 7.3517 44.7977 42.0047 10.5512 3.8241 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.12 0.01 0.07 -0.01 0.00 0.00 -0.01 0.00 -0.03 -0.01 0.00 0.01 -0.01 0.00 0.05 -0.01 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.08 -0.01 0.01 0.07 0.01 0.01 0.13 -0.01 0.00 -0.11 0.00 0.00 0.14 -0.01 0.00 -0.14 -0.01 0.01 0.15 -0.01 -0.01 -0.11 0.00 -0.01 -0.04 -0.01 0.01 -0.09 -0.01 0.01 0.06 0.22 0.00 0.15 -0.01 0.01 -0.02 -0.01 -0.02 -0.15 0.00 -0.01 -0.11 -0.04 0.03 0.29 -0.01 -0.01 -0.16 0.00 0.00 0.20 -0.01 0.00 -0.21 -0.01 0.01 0.22 -0.02 -0.02 -0.16 0.00 0.00 -0.03 -0.01 0.01 -0.15 -0.01 0.01 0.12 0.27 -0.02 0.01 0.30 -0.01 0.19 0.23 0.01 0.24 -0.01 0.01 -0.02 -0.01 -0.02 -0.23 0.00 -0.01 -0.14 -0.08 0.04 0.20 0.10 0.05 0.06 0.00 0.00 0.09 0.01 0.01 0.09 0.01 0.01 0.02 0.00 0.00 0.12 0.01 0.00 0.03 0.00 0.00 -0.02 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