Gaussian 09 GINC-KIMIK2028 CBGUSER 000137054 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.21399999999988 0 1 AuxInfo=1/0/N:20,16,17,18,19,12,14,13,15,10,11,6,8,7,9,2,5,3,4,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3/rA:38CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s3;s4;s5;s5;s6;s7;s8;s9;s12s14;s13s15;s10;s11;s18s19;s1;s2;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4776.inp" -scrdir="/scratch/" chk=000137054.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000137054 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 2 3 4 21 5 22 23 6 8 7 9 10 11 12 24 13 25 14 26 15 27 18 28 19 29 16 30 17 31 16 32 17 33 34 35 20 36 20 37 38 1.5606 1.5246 1.5264 1.102 1.4914 1.0992 1.0988 1.3786 1.3787 1.3779 1.3778 1.395 1.395 1.3948 1.0834 1.3949 1.0858 1.3949 1.0856 1.3948 1.0845 1.3948 1.0869 1.3948 1.0867 1.3948 1.0861 1.3947 1.086 1.395 1.086 1.3949 1.0861 1.0861 1.086 1.3947 1.0861 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 5 5 22 1 1 6 1 1 7 2 2 10 3 3 12 4 4 13 3 3 14 4 4 15 5 5 18 5 5 19 6 6 16 7 7 17 8 8 16 9 9 17 12 12 14 13 13 15 10 10 20 11 11 20 18 18 19 1 1 1 1 1 1 2 2 2 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 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 3 4 21 4 21 21 5 22 23 22 23 23 6 8 8 7 9 9 10 11 11 12 24 24 13 25 25 14 26 26 15 27 27 18 28 28 19 29 29 16 30 30 17 31 31 16 32 32 17 33 33 14 34 34 15 35 35 20 36 36 20 37 37 19 38 38 112.4432 114.3161 106.0522 111.3955 107.3344 104.5862 113.8712 109.8515 110.7313 107.1982 109.4311 105.3534 118.7996 118.816 122.3844 118.7405 118.7536 122.5059 120.0007 120.0077 119.9917 118.8141 123.5309 117.6353 118.7455 121.7525 119.5019 118.8047 121.8623 119.3305 118.7405 123.0584 118.1914 120.0047 120.7455 119.2495 119.9981 120.8782 119.1206 119.9975 120.0362 119.9652 120.0036 119.9979 119.9984 119.9973 119.9978 120.0049 120.0054 120.0218 119.9722 120.002 120.0094 119.9886 119.9989 120.0072 119.9938 120.003 120.0047 119.9922 120.0011 119.9997 119.9992 120.0015 120.0055 119.9931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 21 21 21 2 2 4 4 21 21 2 2 3 3 21 21 1 1 22 22 23 23 1 1 8 8 1 1 6 6 1 1 9 9 1 1 7 7 2 2 11 11 2 2 10 10 3 3 24 24 4 4 25 25 3 3 26 26 4 4 27 27 5 5 28 28 5 5 29 29 6 6 30 30 7 7 31 31 8 8 32 32 9 9 33 33 10 10 36 36 11 11 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 5 22 23 5 22 23 5 22 23 6 8 6 8 6 8 7 9 7 9 7 9 10 11 10 11 10 11 12 24 12 24 14 26 14 26 13 25 13 25 15 27 15 27 18 28 18 28 19 29 19 29 16 30 16 30 17 31 17 31 16 32 16 32 17 33 17 33 20 36 20 36 20 37 20 37 14 34 14 34 15 35 15 35 12 34 12 34 13 35 13 35 19 38 19 38 18 38 18 38 -76.5662 163.1995 47.2462 155.135 34.9007 -81.0526 40.4532 -79.7811 164.2656 -89.9771 90.0022 39.8391 -140.1816 153.7702 -26.2505 -149.9759 30.0001 81.1965 -98.8274 -34.4371 145.5389 -89.9816 89.9968 31.734 -148.2876 145.5055 -34.5161 179.9905 1.6438 0.0119 -178.3347 -179.9807 0.5948 -0.0021 -179.4267 179.9867 -0.1157 0.0116 179.9093 -179.9847 1.1647 -0.0096 -178.8602 179.9918 0.1699 0.0134 -179.8084 -179.9901 0.6582 -0.0117 -179.3634 -0.0159 -179.6416 178.4284 -1.1973 -0.0081 179.9467 -179.9081 0.0467 -0.0037 -179.9098 179.4357 -0.4704 0.0041 -179.7227 178.9111 -0.8156 -0.0149 -179.9569 179.8096 -0.1324 0.0116 -179.8751 179.3746 -0.512 0.0104 -179.9251 179.6364 -0.2991 0.003 179.9211 -179.9518 -0.0337 -0.0005 179.935 179.9056 -0.1589 -0.001 -179.9191 179.7259 -0.1922 0.0147 179.9879 179.9568 -0.0701 -0.013 -179.9862 179.8736 -0.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 228 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 11070 LenP2D= 36025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.00D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00291 0.00418 0.00590 0.01581 0.01584 0.01625 0.02122 0.02154 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02160 0.02162 0.02192 0.02201 0.02207 0.02250 0.02265 0.02278 0.02295 0.02321 0.02425 0.04101 0.04873 0.05399 0.05634 0.06448 0.09454 0.12929 0.15360 0.15847 0.15986 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16009 0.16018 0.16023 0.16046 0.17421 0.19910 0.21008 0.21974 0.22000 0.22001 0.22003 0.22006 0.22056 0.22970 0.23509 0.23573 0.24238 0.24992 0.25521 0.26352 0.30306 0.32631 0.33583 0.33733 0.33917 0.34291 0.35169 0.35185 0.35244 0.35263 0.35267 0.35268 0.35272 0.35273 0.35276 0.35276 0.35279 0.35321 0.35536 0.35563 0.36211 0.42172 0.42429 0.42437 0.42497 0.43274 0.43470 0.45687 0.45904 0.46409 0.46474 0.46486 0.46497 0.46566 0.46936 0.48300 0.48650 0.49226 0.53345 RFO step: Lambda=-8.83855996D-08. 1 2 3 0.00271668 0.00000354 0.00000000 0.00000209 0.00000007 0.00000007 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 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 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 2.96470 2.90561 2.90382 2.09553 2.87452 2.09260 2.09091 2.68208 2.67730 2.68409 2.67920 2.68318 2.67936 2.66823 2.07243 2.66593 2.07363 2.67210 2.07297 2.67361 2.06971 2.66965 2.07469 2.67122 2.07231 2.67461 2.07159 2.67472 2.07120 2.67059 2.07117 2.66876 2.07152 2.07102 2.07074 2.67360 2.07150 2.67208 2.07116 2.07102 1.93564 1.97375 1.85781 1.94719 1.87012 1.87288 1.97236 1.88226 1.90267 1.91165 1.91823 1.87381 2.10909 2.10445 2.06927 2.07230 2.14862 2.06211 2.09697 2.11944 2.06666 2.10768 2.08538 2.08992 2.11512 2.07870 2.08934 2.10964 2.08384 2.08966 2.11017 2.09735 2.07564 2.11130 2.08292 2.08892 2.10948 2.08209 2.09160 2.09826 2.09152 2.09336 2.09605 2.09215 2.09498 2.09656 2.09091 2.09571 2.10005 2.08924 2.09389 2.08496 2.09886 2.09936 2.08286 2.09991 2.10041 2.09546 2.09341 2.09430 2.09777 2.09093 2.09449 2.08570 2.09849 2.09898 -1.19028 2.97730 0.94810 2.89038 0.77478 -1.25442 0.83818 -1.27742 2.97655 -1.37684 1.73469 0.84036 -2.33130 2.88550 -0.28615 -2.80219 0.35807 1.28465 -1.83827 -0.75883 2.40143 -1.42765 1.69776 0.67123 -2.48654 2.72586 -0.43191 3.10884 -0.05484 -0.00329 3.11621 -3.11251 0.01944 -0.00030 3.13165 -3.12607 0.00796 -0.00222 3.13182 3.12353 -0.02505 0.00051 3.13511 3.12518 -0.02732 -0.00071 3.12997 -3.12574 0.00959 -0.00006 3.13527 0.00443 3.13614 -3.11501 0.01669 0.00276 -3.13821 -3.13123 0.01099 0.00277 -3.14145 -3.12915 0.00982 0.00066 3.14005 -3.13403 0.00536 0.00100 3.13473 -3.12965 0.00408 0.00055 -3.14132 -3.13475 0.00656 -0.00192 3.13535 -3.13362 0.00365 -0.00153 -3.14077 3.13943 0.00019 -0.00164 -3.13891 -3.14060 0.00531 -0.00016 3.13908 -3.13954 -0.00030 -0.00049 3.13733 -3.13422 0.00360 -0.00027 -3.13809 -3.14158 0.00378 0.00000 -0.00003 -0.00007 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00005 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00006 0.00000 -0.00005 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00002 0.00005 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00006 -0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00003 -0.00004 0.00001 0.00004 0.00003 0.00003 -0.00003 0.00021 0.00006 0.00009 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00003 -0.00011 0.00004 -0.00007 0.00001 -0.00001 0.00003 -0.00003 0.00002 -0.00008 0.00001 -0.00002 0.00001 0.00007 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00016 0.00026 0.00018 -0.00019 -0.00011 0.00052 -0.00002 -0.00008 -0.00024 -0.00029 0.00010 0.00038 -0.00023 -0.00016 -0.00004 0.00021 -0.00017 -0.00002 0.00001 0.00001 0.00007 -0.00014 0.00007 0.00011 -0.00010 -0.00002 0.00008 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0.00016 0.00012 0.00013 0.00008 0.00008 0.00005 0.00004 -0.00014 -0.00014 -0.00012 -0.00012 -0.00006 -0.00004 0.00001 0.00003 0.00007 0.00005 0.00008 0.00006 -0.00002 -0.00002 -0.00014 -0.00004 -0.00001 0.00000 -0.00003 -0.00005 0.00003 0.00000 -0.00006 0.00000 -0.00004 0.00000 -0.00001 -0.00003 0.00001 -0.00006 -0.00001 -0.00004 0.00002 -0.00002 -0.00002 0.00002 -0.00001 -0.00006 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00023 -0.00008 -0.00004 0.00025 0.00011 -0.00001 -0.00007 0.00000 -0.00012 0.00014 0.00008 -0.00003 0.00006 -0.00006 0.00001 0.00005 -0.00007 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00003 0.00005 -0.00001 -0.00004 0.00005 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00003 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00023 0.00010 0.00020 0.00015 0.00001 0.00011 0.00023 0.00009 0.00019 -0.00101 -0.00075 -0.00110 -0.00084 -0.00091 -0.00065 -0.00006 -0.00004 0.00011 0.00013 -0.00016 -0.00014 0.00209 0.00212 0.00214 0.00217 0.00224 0.00227 0.00001 -0.00011 -0.00024 -0.00036 0.00003 0.00004 0.00029 0.00030 0.00023 0.00015 0.00021 0.00013 -0.00020 -0.00029 -0.00018 -0.00027 0.00017 0.00014 0.00014 0.00012 -0.00019 -0.00014 -0.00016 -0.00011 -0.00010 0.00010 0.00002 0.00022 -0.00005 -0.00009 0.00003 -0.00001 0.00001 -0.00013 0.00000 -0.00014 -0.00001 0.00005 0.00008 0.00014 -0.00006 0.00002 -0.00003 0.00005 0.00010 0.00008 0.00005 0.00003 0.00040 0.00018 0.00020 -0.00002 -0.00014 0.00002 -0.00010 0.00006 -0.00036 -0.00014 -0.00022 0.00000 0.00017 0.00001 0.00012 -0.00005 -0.00001 0.00000 -0.00009 -0.00008 -0.00001 -0.00002 0.00001 0.00000 -0.00019 -0.00005 -0.00018 -0.00003 0.00003 0.00003 0.00000 -0.00008 0.00024 0.00006 0.00004 0.00001 -0.00005 0.00002 0.00000 -0.00006 0.00004 -0.00017 0.00003 -0.00010 0.00003 -0.00004 0.00001 -0.00002 0.00002 -0.00014 0.00000 -0.00002 -0.00001 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00022 -0.00024 0.00022 0.00043 -0.00008 -0.00012 0.00045 -0.00002 -0.00021 -0.00009 -0.00022 0.00007 0.00044 -0.00030 -0.00015 0.00000 0.00015 -0.00015 -0.00002 0.00002 0.00000 0.00007 -0.00016 0.00009 0.00010 -0.00011 0.00001 0.00006 -0.00010 0.00003 0.00007 -0.00014 0.00008 0.00000 -0.00005 0.00005 0.00000 -0.00007 0.00007 0.00005 -0.00016 0.00011 -0.00002 -0.00004 0.00006 0.00002 -0.00007 0.00005 0.00004 -0.00007 0.00003 -0.00006 0.00006 -0.00001 -0.00004 0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00018 -0.00033 -0.00030 -0.00039 -0.00055 -0.00051 -0.00026 -0.00041 -0.00038 -0.00245 -0.00289 -0.00260 -0.00305 -0.00256 -0.00300 0.00078 0.00076 0.00092 0.00090 0.00085 0.00082 0.00303 0.00333 0.00323 0.00354 0.00314 0.00344 -0.00064 -0.00082 -0.00021 -0.00038 0.00063 0.00078 0.00021 0.00036 0.00002 -0.00009 0.00005 -0.00007 0.00003 -0.00004 0.00000 -0.00007 0.00045 0.00040 0.00016 0.00010 -0.00047 -0.00057 -0.00016 -0.00027 -0.00003 0.00004 0.00015 0.00023 -0.00006 -0.00006 0.00006 0.00005 0.00003 -0.00007 -0.00012 -0.00022 -0.00004 -0.00001 0.00003 0.00006 -0.00004 -0.00003 0.00001 0.00002 0.00006 0.00002 0.00016 0.00013 0.00027 0.00006 0.00020 -0.00002 0.00002 0.00018 0.00002 0.00019 -0.00027 -0.00006 -0.00017 0.00005 0.00003 -0.00014 0.00000 -0.00017 -0.00007 -0.00003 -0.00007 -0.00004 0.00006 0.00003 0.00009 0.00006 2.96451 2.90556 2.90364 2.09550 2.87455 2.09262 2.09091 2.68200 2.67753 2.68415 2.67924 2.68319 2.67931 2.66825 2.07243 2.66588 2.07367 2.67193 2.07300 2.67351 2.06974 2.66962 2.07471 2.67120 2.07232 2.67447 2.07159 2.67470 2.07120 2.67068 2.07117 2.66876 2.07152 2.07102 2.07074 2.67360 2.07149 2.67206 2.07116 2.07102 1.93541 1.97352 1.85803 1.94762 1.87005 1.87276 1.97281 1.88224 1.90246 1.91156 1.91801 1.87388 2.10953 2.10415 2.06912 2.07230 2.14877 2.06196 2.09696 2.11946 2.06667 2.10775 2.08522 2.09000 2.11522 2.07859 2.08935 2.10970 2.08375 2.08970 2.11024 2.09721 2.07572 2.11130 2.08287 2.08897 2.10948 2.08202 2.09167 2.09831 2.09136 2.09348 2.09603 2.09211 2.09504 2.09658 2.09084 2.09576 2.10009 2.08916 2.09393 2.08490 2.09893 2.09935 2.08282 2.09994 2.10042 2.09545 2.09339 2.09432 2.09777 2.09093 2.09449 2.08571 2.09850 2.09897 -1.19046 2.97697 0.94780 2.88999 0.77424 -1.25494 0.83792 -1.27784 2.97618 -1.37930 1.73179 0.83775 -2.33434 2.88295 -0.28915 -2.80141 0.35883 1.28557 -1.83737 -0.75799 2.40226 -1.42462 1.70110 0.67446 -2.48300 2.72900 -0.42846 3.10819 -0.05567 -0.00350 3.11583 -3.11188 0.02022 -0.00010 3.13201 -3.12605 0.00787 -0.00217 3.13175 3.12356 -0.02509 0.00051 3.13505 3.12564 -0.02692 -0.00056 3.13007 -3.12621 0.00902 -0.00022 3.13500 0.00440 3.13619 -3.11487 0.01692 0.00270 -3.13827 -3.13117 0.01105 0.00280 -3.14152 -3.12927 0.00960 0.00062 3.14005 -3.13400 0.00542 0.00095 3.13469 -3.12964 0.00410 0.00061 -3.14130 -3.13458 0.00670 -0.00165 3.13541 -3.13342 0.00363 -0.00151 -3.14059 3.13946 0.00038 -0.00192 -3.13897 -3.14078 0.00536 -0.00013 3.13895 -3.13955 -0.00047 -0.00056 3.13729 -3.13429 0.00356 -0.00021 -3.13806 -3.14149 0.00385 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000013 0.009837 0.002717 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.819714e-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 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 2 3 4 21 5 22 23 6 8 7 9 10 11 12 24 13 25 14 26 15 27 18 28 19 29 16 30 17 31 16 32 17 33 34 35 20 36 20 37 38 1.5689 1.5376 1.5366 1.1089 1.5211 1.1074 1.1065 1.4193 1.4168 1.4204 1.4178 1.4199 1.4179 1.412 1.0967 1.4108 1.0973 1.414 1.097 1.4148 1.0952 1.4127 1.0979 1.4135 1.0966 1.4153 1.0962 1.4154 1.096 1.4132 1.096 1.4122 1.0962 1.0959 1.0958 1.4148 1.0962 1.414 1.096 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 2 2 2 3 3 4 1 1 1 5 5 22 1 1 6 1 1 7 2 2 10 3 3 12 4 4 13 3 3 14 4 4 15 5 5 18 5 5 19 6 6 16 7 7 17 8 8 16 9 9 17 12 12 14 13 13 15 10 10 20 11 11 20 18 18 19 1 1 1 1 1 1 2 2 2 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 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 3 4 21 4 21 21 5 22 23 22 23 23 6 8 8 7 9 9 10 11 11 12 24 24 13 25 25 14 26 26 15 27 27 18 28 28 19 29 29 16 30 30 17 31 31 16 32 32 17 33 33 14 34 34 15 35 35 20 36 36 20 37 37 19 38 38 110.9037 113.0877 106.4447 111.5657 107.1502 107.3081 113.0077 107.8455 109.0147 109.5297 109.9064 107.3616 120.842 120.5758 118.5604 118.7342 123.1071 118.1503 120.1476 121.4349 118.4112 120.761 119.4836 119.7433 121.1873 119.1009 119.7104 120.8733 119.3954 119.7289 120.9039 120.1693 118.9256 120.9683 119.3423 119.6864 120.8645 119.2947 119.8399 120.2212 119.8354 119.941 120.095 119.8713 120.0337 120.1243 119.8003 120.0752 120.3242 119.7044 119.9713 119.4592 120.256 120.2843 119.3392 120.3161 120.3446 120.0609 119.9433 119.9943 120.1932 119.8016 120.0052 119.502 120.2348 120.2628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 4 21 21 21 2 2 4 4 21 21 2 2 3 3 21 21 1 1 22 22 23 23 1 1 8 8 1 1 6 6 1 1 9 9 1 1 7 7 2 2 11 11 2 2 10 10 3 3 24 24 4 4 25 25 3 3 26 26 4 4 27 27 5 5 28 28 5 5 29 29 6 6 30 30 7 7 31 31 8 8 32 32 9 9 33 33 10 10 36 36 11 11 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 5 22 23 5 22 23 5 22 23 6 8 6 8 6 8 7 9 7 9 7 9 10 11 10 11 10 11 12 24 12 24 14 26 14 26 13 25 13 25 15 27 15 27 18 28 18 28 19 29 19 29 16 30 16 30 17 31 17 31 16 32 16 32 17 33 17 33 20 36 20 36 20 37 20 37 14 34 14 34 15 35 15 35 12 34 12 34 13 35 13 35 19 38 19 38 18 38 18 -68.1981 170.5869 54.3219 165.6068 44.3918 -71.8732 48.024 -73.191 170.544 -78.8874 99.3902 48.1489 -133.5735 165.3271 -16.3952 -160.5538 20.516 73.6049 -105.3253 -43.4779 137.5919 -81.7984 97.2746 38.4585 -142.4685 156.1805 -24.7464 178.1232 -3.1424 -0.1885 178.546 -178.3337 1.1138 -0.0173 179.4301 -179.1106 0.4562 -0.1269 179.4398 178.965 -1.4351 0.029 179.6288 179.0598 -1.5651 -0.041 179.3341 -179.0919 0.5493 -0.0032 179.6379 0.254 179.6876 -178.4772 0.9564 0.1579 -179.806 -179.4063 0.6299 0.1586 -179.9919 -179.287 0.5625 0.038 179.9119 -179.5667 0.3072 0.057 179.6066 -179.3159 0.2337 0.0314 -179.9846 -179.6078 0.3761 -0.11 179.6423 -179.543 0.2093 -0.0876 -179.9528 179.8763 0.011 -0.0942 -179.8464 -179.9433 0.3045 -0.009 179.8563 -179.8825 -0.0172 -0.0281 179.7557 -179.5774 0.2063 -0.0156 -179.7993 -179.9995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.21399999999988 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0.000000 1.536636 2.590994 2.542108 0.000000 2.576943 1.521130 3.143985 3.929782 0.000000 2.572185 3.305294 1.419294 3.035209 4.077424 0.000000 2.545037 3.880617 3.216323 1.420361 5.055507 3.729709 0.000000 2.566627 3.487178 1.416764 3.728655 3.502837 2.438090 4.104777 0.000000 2.598319 2.974161 3.553213 1.417774 4.486086 3.626536 2.434672 4.892675 0.000000 3.345865 2.549381 4.127447 4.611922 1.419878 5.271319 5.541670 4.225380 5.275531 0.000000 3.499975 2.563934 3.478873 4.910581 1.417854 4.139668 6.043651 3.596474 5.422548 2.437640 0.000000 3.872986 4.558027 2.461295 4.390732 5.061829 1.411969 4.885665 2.818964 4.982424 6.257935 4.790614 0.000000 3.856676 5.037115 4.498254 2.466355 6.328135 4.738167 1.410752 5.437913 2.820119 6.808190 7.336963 5.819234 0.000000 3.871679 4.695404 2.462242 4.897964 4.615020 2.821089 5.178198 1.414014 5.970727 5.408631 4.333910 2.442902 6.402451 0.000000 3.893301 4.377260 4.746387 2.464190 5.884626 4.657074 2.814792 6.057455 1.414814 6.595760 6.835653 5.900726 2.440621 7.061393 0.000000 4.387518 5.139202 2.850284 5.171023 5.294152 2.451249 5.512578 2.449984 6.013165 6.322394 4.881483 1.415343 6.573336 1.413215 6.999869 0.000000 4.391766 5.243821 5.139007 2.856016 6.684500 5.138734 2.448691 6.292978 2.452296 7.270780 7.684111 6.278133 1.415401 7.254969 1.412247 7.253697 0.000000 4.606398 3.854404 5.127612 5.958718 2.464984 6.268165 6.820479 4.906581 6.670110 1.412720 2.821648 7.063020 8.125341 5.889941 8.002411 6.903593 8.655773 0.000000 4.719871 3.863677 4.620477 6.193583 2.462678 5.349450 7.235684 4.375496 6.787457 2.818812 1.413549 5.799864 8.574837 4.919130 8.202045 5.610690 9.007050 2.443655 0.000000 5.178982 4.373019 5.338656 6.643324 2.852052 6.305600 7.578548 4.975921 7.328039 2.449462 2.451113 6.868139 8.928663 5.674003 8.719673 6.591457 9.443185 1.414808 1.414005 0.000000 1.108906 2.162397 2.144617 2.145886 2.690111 3.438812 2.694019 2.610419 3.370829 2.985252 3.759041 4.598943 4.064332 4.018296 4.544028 4.834788 4.827087 4.168930 4.755217 4.928488 0.000000 2.179980 1.107354 3.492492 2.698853 2.160154 4.216473 3.959888 4.447385 2.794904 2.715307 3.387642 5.542621 4.948670 5.723854 4.076383 6.188938 5.002158 4.094911 4.569250 4.856130 2.555710 0.000000 2.194696 1.106461 2.746826 2.929672 2.164305 2.998061 4.314654 3.845573 2.936223 3.426972 2.686129 4.191197 5.342951 4.838643 4.305828 4.985033 5.345385 4.606606 4.083827 4.872337 3.074504 1.783738 0.000000 2.772215 3.316651 2.179279 2.782545 4.388223 1.096682 3.619922 3.432995 2.949064 5.628368 4.580015 2.175504 4.404965 3.917567 3.870248 3.442559 4.515399 6.751587 5.904118 6.873118 3.803161 4.044612 2.791100 0.000000 2.720687 4.217373 3.143327 2.176596 5.134340 3.891244 1.097318 3.660478 3.429100 5.485024 6.072728 4.882945 2.174581 4.700261 3.912079 5.232207 3.441041 6.638126 7.133076 7.385725 2.521690 4.433541 4.791585 4.078626 0.000000 2.762049 3.618733 2.176287 4.019532 3.366564 3.433175 4.300185 1.096971 5.285838 3.717874 3.642852 3.915890 5.683633 2.177427 6.465109 3.441573 6.639134 4.273818 4.208663 4.499716 2.356897 4.451760 4.241099 4.340842 3.702547 0.000000 2.828196 2.611375 3.757798 2.184120 4.103174 3.738514 3.434708 5.124724 1.095241 5.009497 4.940533 5.078912 3.915186 6.175154 2.167998 6.161349 3.435809 6.374681 6.320508 6.938742 3.712195 2.384514 2.294382 2.987863 4.344043 5.547047 0.000000 3.351873 2.745484 4.442434 4.356475 2.179257 5.643620 5.164552 4.662961 5.007576 1.097881 3.433350 6.761646 6.337912 5.969480 6.213201 6.906535 6.800088 2.176556 3.916647 3.442068 2.816923 2.533606 3.760435 5.900625 5.137396 4.085804 4.861752 0.000000 3.614070 2.768906 3.296788 4.898232 2.175879 3.579163 6.077701 3.587308 5.278738 3.432191 1.096617 4.092636 7.307356 4.104708 6.658050 4.337990 7.562864 3.918248 2.177912 3.443003 4.142327 3.707290 2.467560 3.963523 6.194164 3.948522 4.736502 4.340281 0.000000 4.747102 5.329414 3.451256 5.060365 5.925671 2.176127 5.551746 3.915174 5.422146 7.193439 5.582678 1.096236 6.303293 3.437519 6.188445 2.180301 6.597994 8.015109 6.604295 7.760614 5.566642 6.264185 4.788261 2.501488 5.668551 5.012114 5.464069 7.702222 4.752031 0.000000 4.720104 6.003623 5.237826 3.455011 7.211857 5.506780 2.175253 5.998411 3.916128 7.599815 8.218307 6.452285 1.096034 6.876283 3.436035 7.083929 2.181182 8.864214 9.401745 9.695971 4.770453 5.935124 6.367955 5.276644 2.500508 6.181177 5.011212 7.088628 8.218789 6.929360 0.000000 4.743045 5.533172 3.450993 5.829586 5.230424 3.917086 6.006439 2.177408 6.974594 5.834927 4.866308 3.438568 7.241904 1.096017 8.066228 2.179646 8.190041 6.092906 5.170611 5.786951 4.697505 6.543594 5.768691 5.013553 5.389074 2.502714 7.195397 6.427764 4.763596 4.346745 7.623681 0.000000 4.773351 4.998294 5.614157 3.452330 6.508970 5.382162 3.910972 6.975724 2.177247 7.258604 7.408761 6.582679 3.436276 7.942202 1.096202 7.777463 2.177812 8.662791 8.789549 9.351151 5.487233 4.605355 4.767966 4.468143 5.008263 7.423631 2.487762 6.889264 7.169557 6.742458 4.345488 8.977028 0.000000 5.483443 6.195583 3.946219 6.233136 6.272868 3.444944 6.511622 3.444549 7.037297 7.289597 5.717420 2.183437 7.505971 2.181822 7.967695 1.095939 8.184800 7.760775 6.303530 7.318122 5.909209 7.257809 5.986834 4.347846 6.197412 4.348007 7.173131 7.924277 5.121006 2.514692 7.950965 2.515147 8.714199 0.000000 5.487473 6.308653 6.196718 3.951803 7.760596 6.111005 3.443017 7.334841 3.446562 8.325118 8.762273 7.175464 2.184008 8.244319 2.181469 8.178781 1.095789 9.714201 10.092760 10.525129 5.899358 6.012484 6.369626 5.438800 4.347298 7.689349 4.339527 7.811507 8.617977 7.400068 2.517099 9.171632 2.513467 9.063093 0.000000 5.383455 4.726487 6.008755 6.647821 3.454864 7.224503 7.393875 5.720641 7.388536 2.177926 3.917810 8.041645 8.660853 6.724232 8.659599 7.826758 9.236981 1.096189 3.438541 2.180354 4.788261 4.803401 5.560845 7.708636 7.151364 4.952976 7.153609 2.503610 5.014419 9.022549 9.333804 6.834270 9.331719 8.676695 10.267352 0.000000 5.553271 4.739468 5.222442 7.017389 3.451583 5.759404 8.062717 4.889548 7.575436 3.914810 2.177000 5.976487 9.397744 5.146745 8.984904 5.693670 9.814648 3.438586 1.096012 2.179602 5.674824 5.512473 4.779375 6.349532 7.950577 4.847589 7.067641 5.012645 2.503926 6.683610 10.223819 5.306526 9.540068 6.225753 10.896022 4.346890 0.000000 6.238120 5.468950 6.324325 7.713382 3.947985 7.279453 8.604072 5.823057 8.422081 3.443683 3.445185 7.732782 9.965668 6.382335 9.811882 7.329596 10.517102 2.182727 2.182303 1.095937 5.931662 5.930763 5.948498 7.894780 8.350662 5.293699 8.031187 4.347983 4.349044 8.615075 10.700744 6.340584 10.444593 7.960381 11.599283 2.514666 2.514417 0.000000 0.4894318 0.2357360 0.1813197 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= 231 232 232 232 233 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 11030 LenP2D= 35817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.64D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 231 231 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -771.525809423883 -771.654598816056 -0.128789392173 -771.838380575942 -0.183781759886 -771.833379808785 0.005000767156 -771.841463980943 -0.008084172157 -771.841799764083 -0.000335783141 -771.841824597349 -0.000024833265 -771.841818833712 0.000005763637 -771.841818953736 -0.000000120024 -771.841819199213 -0.000000245476 -771.841819331493 -0.000000132281 -771.841819341558 -0.000000010065 -771.841819341914 -0.000000000355 -771.841819341926 -0.000000000012 -771.841819341967 -0.000000000041 -771.841819342 15 7.689585333612e+02 -4.590867063910e+03 1.650471705417e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.47665452e-02 -1.09674938e-02 -6.62678074e-03 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 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 -0.000219552 0.007148429 -0.009338689 0.010579952 0.004432586 0.006538298 0.004150871 0.047589145 -0.001370175 -0.050549249 -0.010432123 0.006899090 0.011666932 -0.004744911 0.004678920 0.009843084 -0.019217133 0.017040278 0.014996149 0.000800944 -0.016675119 -0.013065011 -0.013625839 -0.012976364 0.017171732 0.007492405 0.018753825 -0.000676805 0.007950000 -0.006423398 -0.005942819 -0.008359071 0.004989133 0.006166643 -0.007006011 0.008123124 0.006969907 -0.001171670 -0.012072421 -0.009095419 -0.007136228 -0.007351631 0.006657215 0.004239576 0.011122807 -0.001444877 -0.014318113 0.000131634 0.013364432 0.004428755 0.001613941 -0.003432278 0.008957244 -0.006977049 -0.006712520 -0.008543813 0.003035261 -0.013432938 -0.000253548 -0.003802775 -0.005450607 0.000138291 -0.003475694 0.006515021 0.004147562 -0.001876423 0.002502973 -0.005160772 0.003449584 0.004724924 0.007999009 0.000405612 -0.005102828 -0.002617379 -0.004523623 -0.002671240 0.005752381 -0.002736309 -0.007001107 -0.000077879 0.003071825 0.005633870 0.004426927 -0.000362463 0.004384831 -0.003741207 0.003048195 0.004196676 -0.003940842 0.003959547 0.004201613 0.000169286 -0.005626091 -0.004554386 -0.003607307 -0.003839474 0.003270802 0.002369210 0.005795140 -0.000386826 -0.006909911 0.000009505 0.006486269 0.002172514 0.000116027 -0.002697526 0.005352117 -0.003490493 -0.004297650 -0.004983604 0.001895619 -0.006750253 0.000280980 -0.001759173 0.050549249 0.009701429 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -771.859969517388 -771.860010993299 -0.000041475910 -771.860011052228 -0.000000058929 -771.860011120330 -0.000000068103 -771.860011155015 -0.000000034684 -771.860011156644 -0.000000001629 -771.860011156713 -0.000000000070 -771.860011156751 -0.000000000037 -771.860011156757 -0.000000000006 -771.860011157 9 7.675983791833e+02 -4.552152592599e+03 1.631919977127e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 1 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 1.17430 0.81389 0.71769 0.70019 0.86334 0.86403 0.90445 0.06676 0.06498 0.20863 1.17426 0.81408 0.71858 0.73474 0.86517 0.91770 0.89010 0.09523 0.23927 0.17544 1.17442 0.81389 0.75548 0.40374 0.82358 0.89049 0.85882 0.03501 -0.15578 -0.11468 1.17442 0.81390 0.75343 0.42874 0.89160 0.77858 0.90157 -0.13533 0.15026 -0.22165 1.17441 0.81389 0.75457 0.41082 0.89518 0.85805 0.82194 -0.15663 -0.09155 0.00253 1.17438 0.81399 0.75025 0.56223 0.83259 0.91828 0.86486 0.21779 0.04313 0.22032 1.17439 0.81403 0.75164 0.55838 0.91336 0.78552 0.91385 0.06938 0.22872 0.19376 1.17440 0.81402 0.75278 0.55970 0.82176 0.92221 0.86768 0.20099 0.10293 0.22464 1.17437 0.81402 0.74912 0.56446 0.91954 0.78791 0.91168 0.04389 0.23653 0.19760 1.17439 0.81403 0.75024 0.55810 0.91505 0.86888 0.82848 0.10293 0.21170 0.19972 1.17440 0.81401 0.75307 0.55969 0.91218 0.86225 0.83479 0.06782 0.18829 0.24833 1.17442 0.81413 0.75489 0.52651 0.81925 0.91939 0.86512 0.17423 0.03404 0.14879 1.17442 0.81413 0.75533 0.52550 0.91554 0.77481 0.91288 0.04894 0.21127 0.09826 1.17442 0.81414 0.75526 0.52258 0.82257 0.91573 0.86511 0.20372 0.01469 0.13823 1.17441 0.81411 0.75311 0.53662 0.91088 0.77826 0.91504 0.02557 0.23675 0.10931 1.17442 0.81417 0.75436 0.53764 0.81586 0.93378 0.85327 0.14878 0.14281 0.07331 1.17442 0.81416 0.75467 0.53709 0.92884 0.77993 0.89467 0.14419 0.21945 -0.00424 1.17442 0.81414 0.75490 0.52219 0.90924 0.86355 0.83031 0.01873 0.14320 0.20401 1.17442 0.81414 0.75538 0.52123 0.91377 0.86505 0.82382 0.05188 0.16073 0.15100 1.17442 0.81417 0.75432 0.53598 0.92720 0.85261 0.82302 0.14557 0.07497 0.14202 0.51456 0.24954 0.51194 0.26800 0.51418 0.26867 0.51608 0.23879 0.51597 0.24874 0.51609 0.24784 0.51912 0.23481 0.51643 0.25040 0.51581 0.24398 0.51633 0.26130 0.51620 0.25962 0.51636 0.25897 0.51651 0.26002 0.51612 0.25776 0.51600 0.25644 0.51639 0.26112 0.51628 0.25963 0.51609 0.25771 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 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 -0.378240 -0.624563 0.515034 0.464487 0.516788 -0.397805 -0.403020 -0.441110 -0.399127 -0.423522 -0.414827 -0.230762 -0.231069 -0.226448 -0.254064 -0.248396 -0.243181 -0.234683 -0.231410 -0.244286 0.235895 0.220063 0.217150 0.245129 0.235298 0.236066 0.246069 0.233169 0.240211 0.222366 0.224174 0.224677 0.223469 0.226124 0.227567 0.222493 0.224089 0.226193 0.00000 2.52892198e-02 -1.59838967e-02 -2.62193867e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0643 -0.0406 -0.0666 0.1011 -110.4080 -114.2923 -111.5379 3.7573 4.6429 -2.2602 1.6714 -2.2129 0.5415 3.7573 4.6429 -2.2602 5.4153 -38.8569 -3.2135 -11.2354 10.7652 -14.4391 14.2408 -0.5885 0.8982 12.4181 -4865.2693 -2291.0238 -676.4530 13.3985 39.7867 -137.8612 -68.9518 23.5477 -41.8264 -1326.8013 -975.5054 -505.1492 -54.1515 91.1661 -15.3189 0 -771.8600112 3.782E-9 2.618E-5 1.2426638,-1.6452268,0.402563,2.7934407,3.4518675,-1.6804304 C01 [X(C20H18)] 0.0252892 -0.0159839 -0.0262194 @ 0.000069028 -0.000033589 -0.000044323 -0.000031997 0.000013456 0.000006155 0.000056580 0.000056173 0.000107171 -0.000107923 0.000012079 0.000005072 0.000005673 -0.000007995 0.000016010 -0.000030916 -0.000029164 -0.000015689 0.000049596 0.000023217 0.000007648 -0.000051653 -0.000084197 -0.000028676 0.000079201 -0.000000681 0.000008828 -0.000011694 -0.000009719 -0.000023441 -0.000013985 0.000024588 0.000004706 -0.000030857 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240.21399999999988 AuxInfo=1/0/N:20,16,17,18,19,12,14,13,15,10,11,6,8,7,9,2,5,3,4,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3/rA:38CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s3;s4;s5;s5;s6;s7;s8;s9;s12s14;s13s15;s10;s11;s18s19;s1;s2;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000137054 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C20H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.21399999999988 0 1 AuxInfo=1/0/N:20,16,17,18,19,12,14,13,15,10,11,6,8,7,9,2,5,3,4,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3/rA:38CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s3;s4;s5;s5;s6;s7;s8;s9;s12s14;s13s15;s10;s11;s18s19;s1;s2;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29348.inp" -scrdir="/scratch/" chk=000137054-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 000137054 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000220 0.000050 0.085233 0.028022 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.301639e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1380.7742482995 236 552 236 69 69 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 38 38 38 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 0 240.21399999999988 AuxInfo=1/0/N:20,16,17,18,19,12,14,13,15,10,11,6,8,7,9,2,5,3,4,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3/rA:38CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s3;s4;s5;s5;s6;s7;s8;s9;s12s14;s13s15;s10;s11;s18s19;s1;s2;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.568853 0.000000 1.537581 2.558676 0.000000 1.536636 2.590995 2.542108 0.000000 2.576943 1.521130 3.143986 3.929782 0.000000 2.572185 3.305294 1.419293 3.035209 4.077424 0.000000 2.545037 3.880618 3.216323 1.420360 5.055507 3.729709 0.000000 2.566627 3.487178 1.416764 3.728655 3.502837 2.438090 4.104778 0.000000 2.598319 2.974162 3.553212 1.417774 4.486086 3.626536 2.434672 4.892675 0.000000 3.345865 2.549381 4.127447 4.611923 1.419878 5.271319 5.541671 4.225380 5.275532 0.000000 3.499975 2.563933 3.478873 4.910582 1.417854 4.139668 6.043651 3.596473 5.422548 2.437639 0.000000 3.872986 4.558027 2.461295 4.390731 5.061829 1.411968 4.885665 2.818963 4.982424 6.257935 4.790613 0.000000 3.856676 5.037116 4.498254 2.466354 6.328134 4.738167 1.410752 5.437914 2.820119 6.808190 7.336963 5.819234 0.000000 3.871678 4.695404 2.462242 4.897963 4.615020 2.821088 5.178198 1.414014 5.970727 5.408631 4.333910 2.442902 6.402451 0.000000 3.893301 4.377261 4.746386 2.464190 5.884625 4.657074 2.814792 6.057455 1.414814 6.595761 6.835653 5.900726 2.440621 7.061393 0.000000 4.387518 5.139202 2.850285 5.171023 5.294153 2.451249 5.512578 2.449984 6.013165 6.322394 4.881483 1.415343 6.573337 1.413215 6.999869 0.000000 4.391766 5.243821 5.139007 2.856016 6.684499 5.138734 2.448691 6.292978 2.452296 7.270780 7.684111 6.278132 1.415400 7.254969 1.412247 7.253697 0.000000 4.606398 3.854404 5.127612 5.958719 2.464985 6.268165 6.820479 4.906581 6.670111 1.412719 2.821647 7.063020 8.125341 5.889941 8.002411 6.903593 8.655772 0.000000 4.719870 3.863677 4.620477 6.193583 2.462678 5.349450 7.235684 4.375495 6.787457 2.818811 1.413549 5.799864 8.574837 4.919129 8.202045 5.610690 9.007049 2.443655 0.000000 5.178983 4.373019 5.338657 6.643325 2.852053 6.305600 7.578549 4.975922 7.328040 2.449462 2.451114 6.868139 8.928664 5.674003 8.719673 6.591457 9.443185 1.414809 1.414005 0.000000 1.108907 2.162398 2.144618 2.145886 2.690111 3.438812 2.694020 2.610420 3.370830 2.985252 3.759041 4.598943 4.064333 4.018296 4.544029 4.834788 4.827087 4.168930 4.755217 4.928489 0.000000 2.179979 1.107354 3.492492 2.698853 2.160153 4.216473 3.959888 4.447384 2.794904 2.715308 3.387641 5.542620 4.948670 5.723853 4.076383 6.188938 5.002157 4.094911 4.569250 4.856130 2.555710 0.000000 2.194695 1.106461 2.746826 2.929673 2.164305 2.998061 4.314654 3.845573 2.936224 3.426972 2.686130 4.191196 5.342951 4.838642 4.305828 4.985032 5.345384 4.606606 4.083827 4.872338 3.074504 1.783738 0.000000 2.772215 3.316651 2.179279 2.782546 4.388222 1.096682 3.619923 3.432995 2.949064 5.628368 4.580015 2.175503 4.404965 3.917567 3.870249 3.442559 4.515399 6.751587 5.904118 6.873119 3.803162 4.044611 2.791100 0.000000 2.720687 4.217374 3.143326 2.176596 5.134340 3.891244 1.097319 3.660478 3.429100 5.485024 6.072727 4.882944 2.174582 4.700260 3.912080 5.232207 3.441041 6.638126 7.133075 7.385725 2.521690 4.433540 4.791585 4.078626 0.000000 2.762049 3.618733 2.176287 4.019532 3.366564 3.433174 4.300185 1.096971 5.285837 3.717874 3.642852 3.915889 5.683633 2.177426 6.465109 3.441573 6.639134 4.273818 4.208663 4.499717 2.356897 4.451759 4.241099 4.340842 3.702546 0.000000 2.828196 2.611376 3.757798 2.184121 4.103173 3.738514 3.434708 5.124724 1.095241 5.009497 4.940533 5.078912 3.915186 6.175154 2.167998 6.161349 3.435809 6.374681 6.320508 6.938742 3.712196 2.384513 2.294382 2.987863 4.344044 5.547047 0.000000 3.351873 2.745484 4.442434 4.356475 2.179257 5.643620 5.164551 4.662961 5.007576 1.097882 3.433350 6.761645 6.337912 5.969480 6.213201 6.906535 6.800088 2.176556 3.916647 3.442069 2.816922 2.533606 3.760435 5.900625 5.137396 4.085804 4.861752 0.000000 3.614070 2.768906 3.296789 4.898233 2.175880 3.579163 6.077701 3.587308 5.278738 3.432191 1.096617 4.092635 7.307357 4.104708 6.658050 4.337990 7.562864 3.918248 2.177912 3.443003 4.142328 3.707290 2.467560 3.963523 6.194164 3.948522 4.736502 4.340281 0.000000 4.747102 5.329415 3.451256 5.060365 5.925671 2.176127 5.551747 3.915175 5.422146 7.193440 5.582678 1.096237 6.303293 3.437519 6.188445 2.180301 6.597994 8.015109 6.604295 7.760615 5.566643 6.264185 4.788260 2.501488 5.668550 5.012114 5.464069 7.702222 4.752032 0.000000 4.720104 6.003623 5.237825 3.455010 7.211856 5.506780 2.175252 5.998411 3.916127 7.599815 8.218306 6.452284 1.096033 6.876283 3.436035 7.083929 2.181182 8.864213 9.401744 9.695971 4.770453 5.935124 6.367954 5.276644 2.500508 6.181177 5.011212 7.088627 8.218789 6.929359 0.000000 4.743044 5.533172 3.450993 5.829585 5.230425 3.917085 6.006439 2.177408 6.974593 5.834926 4.866308 3.438567 7.241904 1.096016 8.066228 2.179646 8.190040 6.092906 5.170610 5.786952 4.697505 6.543594 5.768690 5.013553 5.389073 2.502714 7.195396 6.427764 4.763596 4.346745 7.623680 0.000000 4.773350 4.998294 5.614157 3.452330 6.508969 5.382162 3.910972 6.975723 2.177246 7.258604 7.408761 6.582678 3.436276 7.942202 1.096202 7.777463 2.177812 8.662790 8.789548 9.351152 5.487233 4.605355 4.767966 4.468143 5.008263 7.423630 2.487762 6.889264 7.169557 6.742457 4.345488 8.977028 0.000000 5.483443 6.195583 3.946219 6.233136 6.272869 3.444944 6.511623 3.444549 7.037297 7.289598 5.717421 2.183437 7.505971 2.181823 7.967696 1.095939 8.184800 7.760776 6.303530 7.318123 5.909210 7.257809 5.986834 4.347846 6.197411 4.348007 7.173131 7.924278 5.121006 2.514693 7.950965 2.515148 8.714199 0.000000 5.487472 6.308653 6.196717 3.951803 7.760595 6.111005 3.443017 7.334841 3.446561 8.325118 8.762272 7.175463 2.184007 8.244319 2.181469 8.178780 1.095788 9.714201 10.092759 10.525129 5.899358 6.012483 6.369626 5.438800 4.347298 7.689349 4.339526 7.811506 8.617976 7.400067 2.517099 9.171631 2.513467 9.063092 0.000000 5.383456 4.726487 6.008755 6.647821 3.454865 7.224503 7.393876 5.720641 7.388536 2.177925 3.917810 8.041644 8.660853 6.724231 8.659599 7.826758 9.236981 1.096189 3.438541 2.180354 4.788261 4.803401 5.560846 7.708636 7.151364 4.952976 7.153609 2.503610 5.014420 9.022549 9.333804 6.834270 9.331719 8.676695 10.267352 0.000000 5.553271 4.739468 5.222442 7.017389 3.451583 5.759403 8.062717 4.889548 7.575436 3.914809 2.177000 5.976487 9.397745 5.146745 8.984904 5.693670 9.814648 3.438586 1.096012 2.179601 5.674824 5.512473 4.779375 6.349532 7.950577 4.847589 7.067641 5.012645 2.503926 6.683611 10.223818 5.306526 9.540067 6.225754 10.896021 4.346889 0.000000 6.238120 5.468950 6.324325 7.713383 3.947986 7.279453 8.604072 5.823057 8.422082 3.443682 3.445184 7.732781 9.965669 6.382335 9.811882 7.329596 10.517101 2.182727 2.182303 1.095937 5.931662 5.930763 5.948498 7.894780 8.350662 5.293699 8.031187 4.347983 4.349044 8.615075 10.700743 6.340584 10.444593 7.960381 11.599282 2.514666 2.514417 0.000000 C20H18 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 0 240.21399999999988 AuxInfo=1/0/N:20,16,17,18,19,12,14,13,15,10,11,6,8,7,9,2,5,3,4,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3/rA:38CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s3;s4;s5;s5;s6;s7;s8;s9;s12s14;s13s15;s10;s11;s18s19;s1;s2;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4894318 0.2357360 0.1813197 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= 12246 NPrTT= 62602 LenC2= 11030 LenP2D= 35817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.64D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 230 230 230 231 231 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -771.577060117671 -771.691692046660 -0.114631928989 -771.857313413024 -0.165621366365 -771.854175365475 0.003138047549 -771.859749093678 -0.005573728203 -771.860006115543 -0.000257021865 -771.860038505388 -0.000032389844 -771.860060114396 -0.000021609009 -771.860059838338 0.000000276058 -771.860060455265 -0.000000616927 -771.860060520094 -0.000000064830 -771.860060541616 -0.000000021521 -771.860060542674 -0.000000001058 -771.860060542868 -0.000000000194 -771.860060542828 0.000000000040 -771.860060543 15 7.675981016176e+02 -4.552152172209e+03 1.631919761749e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 402653184 MDV= 11401686 LenX= 11401686 LenY= 11345549 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729665. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 4.25D+02 7.17D+00. AX will form 114 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 8.14D+01 1.37D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 3.20D-01 4.46D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 7.21D-05 6.21D-04. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 72 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 2.26D-08 2.11D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 6 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 2.34D-12 1.02D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 1.21D-15 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 537 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.740 -20.175 188.172 -19.636 -9.257 165.543 430.533 -49.445 340.118 -59.544 -28.156 357.965 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4621.100S 2017-07-12T05:48:52.000+02:00 -9.91552 -9.91411 -9.91069 -9.91041 -9.90516 -9.90471 -9.90392 -9.90309 -9.90266 -9.90209 -9.90194 -9.90174 -9.90164 -9.90143 -9.90132 -9.90131 -9.90068 -9.89897 -9.89865 -9.89856 -0.78605 -0.77219 -0.76827 -0.72802 -0.68707 -0.67256 -0.66971 -0.66883 -0.66690 -0.63309 -0.58314 -0.54701 -0.54187 -0.53951 -0.53417 -0.52156 -0.50304 -0.46418 -0.45311 -0.45159 -0.41997 -0.41205 -0.40374 -0.39913 -0.39810 -0.39122 -0.37838 -0.37281 -0.36981 -0.36800 -0.36551 -0.35455 -0.34068 -0.32436 -0.32097 -0.31583 -0.31168 -0.30490 -0.29776 -0.29398 -0.29095 -0.28692 -0.28136 -0.22678 -0.22427 -0.22358 -0.21803 -0.21249 -0.20845 -0.04133 -0.03778 -0.03611 -0.03249 -0.03030 -0.02588 0.08524 0.08617 0.09182 0.09583 0.10039 0.10096 0.11156 0.11347 0.12893 0.13291 0.13546 0.13845 0.13955 0.14368 0.14580 0.14652 0.15102 0.15952 0.16871 0.17185 0.17876 0.18437 0.20173 0.20231 0.20615 0.21445 0.22405 0.23171 0.23816 0.24140 0.24597 0.24836 0.26475 0.27284 0.27726 0.28105 0.28249 0.28602 0.29180 0.29901 0.31539 0.31785 0.31913 0.33263 0.33714 0.34409 0.34669 0.35145 0.35804 0.36090 0.36243 0.36380 0.37047 0.37242 0.37644 0.37829 0.38226 0.38933 0.39419 0.39583 0.40418 0.40656 0.41418 0.41834 0.42477 0.42803 0.43149 0.43636 0.44209 0.44564 0.45513 0.46195 0.46851 0.47573 0.48066 0.48826 0.50097 0.51190 0.51630 0.53775 0.55195 0.56266 0.58162 0.59352 0.59823 0.60509 0.61677 0.62244 0.62653 0.63357 0.63976 0.64525 0.65339 0.65814 0.67511 0.68683 0.70516 0.70906 0.72958 0.75310 0.76366 0.76450 0.78535 0.84153 0.85051 0.89418 0.91667 0.91747 0.92194 0.92583 0.93112 0.93808 0.95127 0.97859 0.98278 0.99357 1.02617 1.03719 1.04520 1.05828 1.07698 1.09693 1.11141 1.12701 1.13970 1.14892 1.16474 1.17977 1.19941 1.21116 1.24866 1.27006 1.28746 1.31899 1.35062 1.36956 1.42397 1.45524 1.48809 1.50331 1.54311 22.28290 22.36202 22.39605 22.54035 22.54832 22.55860 22.56049 22.56809 22.57867 22.63525 22.65058 22.65919 22.68390 22.68950 22.69677 22.70665 22.73490 22.77816 22.78721 22.79328 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 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 -0.377828 -0.624740 0.514874 0.464107 0.516963 -0.397718 -0.403005 -0.441009 -0.399138 -0.423706 -0.414819 -0.230767 -0.231057 -0.226463 -0.253978 -0.248381 -0.243186 -0.234689 -0.231406 -0.244277 0.235877 0.220084 0.217181 0.245145 0.235365 0.235980 0.246077 0.233200 0.240190 0.222366 0.224188 0.224659 0.223443 0.226119 0.227580 0.222496 0.224084 0.226189 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 C C C C C C C C C C C C C C C C C C C C -0.141950 -0.187475 0.514874 0.464107 0.516963 -0.152573 -0.167640 -0.205029 -0.153061 -0.190507 -0.174629 -0.008401 -0.006868 -0.001804 -0.030536 -0.022261 -0.015606 -0.012193 -0.007321 -0.018089 0.00000 2.40286292e-02 1.90558592e-02 2.51965311e-02 2.51740101e+02 -2.01749923e+01 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