Gaussian 09 GINC-KIMIK2124 CBGUSER 000052963 EM64L-G09RevD.01 18-May-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 234.18799999999987 0 1 AuxInfo=1/0/N:10,19,17,18,13,9,15,12,16,5,6,4,7,8,11,3,14,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3/rA:38ONC3CCCC3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s2s5;s3s5;s3;s7;s2;s8;s8;s9s12;s1s11;s11;s14;s15;s16s17;s1;s4;s4;s5;s5;s6;s6;s9;s10;s10;s10;s12;s13;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12564.inp" -scrdir="/scratch/" chk=000052963.chk nprocshared=8 mem=31GB #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 000052963 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 2 3 3 3 4 4 5 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 19 19 19 14 19 4 6 10 4 7 8 20 21 6 7 22 23 24 25 9 11 12 13 26 27 28 29 14 15 13 30 31 16 17 32 18 33 18 34 35 36 37 38 1.3636 1.4256 1.4736 1.4681 1.4624 1.5116 1.4054 1.4015 1.0985 1.0955 1.532 1.5065 1.0975 1.0965 1.097 1.0985 1.4009 1.4516 1.3946 1.3945 1.087 1.0956 1.0957 1.096 1.3936 1.3937 1.3931 1.0876 1.0862 1.3948 1.3949 1.0874 1.3949 1.0866 1.3949 1.0861 1.086 1.0948 1.0935 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 4 4 6 4 4 7 2 2 2 3 3 20 6 6 6 7 7 22 2 2 2 5 5 24 3 3 5 3 3 11 7 7 13 2 2 2 27 27 28 8 8 14 8 8 13 9 9 12 1 1 11 11 11 17 14 14 18 15 15 18 16 16 17 1 1 1 36 36 37 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 6 10 10 7 8 8 3 20 21 20 21 21 7 22 23 22 23 23 5 24 25 24 25 25 5 9 9 11 12 12 13 26 26 27 28 29 28 29 29 14 15 15 13 30 30 12 31 31 11 16 16 17 32 32 18 33 33 18 34 34 17 35 35 36 37 38 37 38 38 116.9845 110.2071 110.3847 110.7944 120.515 119.9017 119.512 113.3161 110.4882 106.836 108.0618 109.6614 108.3784 112.8531 109.4605 108.7678 108.0604 109.8114 107.7625 109.862 110.6174 110.8053 108.0709 110.2339 107.181 120.2265 119.6569 120.0547 121.9336 120.3896 117.6748 120.3455 120.316 119.3385 110.4903 110.5712 112.2653 106.6233 108.3111 108.3803 120.7673 119.0643 120.1684 120.0383 121.1597 118.8019 120.0369 119.9616 120.0015 121.318 118.763 119.919 119.9169 121.0708 119.0123 120.0022 120.4306 119.5671 119.9963 120.0104 119.9932 119.9971 120.0099 119.993 112.6639 108.4344 108.9 108.9121 109.1297 108.7275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 14 14 14 6 6 6 10 10 10 4 4 4 10 10 10 4 4 4 6 6 6 7 7 7 8 8 8 4 4 8 8 4 4 7 7 7 7 7 22 22 22 23 23 23 6 6 22 22 23 23 3 3 5 5 3 3 12 12 3 3 11 11 7 7 26 26 8 8 15 15 8 8 14 14 8 8 30 30 1 1 11 11 11 11 32 32 14 14 33 33 15 15 34 34 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 14 19 19 19 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 4 4 4 4 4 4 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 11 16 36 37 38 3 20 21 3 20 21 5 24 25 5 24 25 27 28 29 27 28 29 2 20 21 2 20 21 5 9 5 9 11 12 11 12 2 24 25 2 24 25 2 24 25 3 9 3 9 3 9 13 26 13 26 14 15 14 15 13 30 13 30 12 31 12 31 1 16 1 16 17 32 17 32 9 31 9 31 18 33 18 33 18 34 18 34 17 35 17 35 16 35 16 35 89.993 -90.0692 -22.3798 -143.0052 98.8409 51.4724 -69.9574 172.3503 174.1795 52.7497 -64.9426 -65.9422 174.8295 56.1067 171.5915 52.3632 -66.3597 176.8935 59.0896 -62.0812 -60.7436 -178.5476 60.2816 -20.5898 102.1926 -139.8587 162.4941 -74.7236 43.2252 4.1531 -178.7081 -178.9188 -1.78 -1.2022 178.2748 -178.1494 1.3276 48.1157 168.8924 -74.2726 -72.264 48.5127 165.3478 170.2333 -68.99 47.845 -17.7978 165.0749 103.3803 -73.747 -139.3268 43.5459 1.2377 -178.7331 178.3814 -1.5894 89.5003 -90.5042 -89.9903 90.0052 -0.3137 179.5688 179.1851 -0.9324 -0.221 179.7891 179.75 -0.2399 -0.0692 179.9937 179.9353 -0.0018 -179.9944 0.0488 0.0011 -179.9556 -0.2457 179.7442 179.8691 -0.141 -179.9398 0.0056 -0.0011 179.9443 0.0025 -179.9827 179.9601 -0.0251 0.0046 179.9772 -179.9413 0.0313 -0.0053 -179.9779 179.9799 0.0072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 228 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= 11628 NPrTT= 59109 LenC2= 10698 LenP2D= 34962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.76D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00384 0.00656 0.00853 0.00970 0.01328 0.01386 0.01538 0.01638 0.01959 0.02026 0.02072 0.02126 0.02153 0.02157 0.02158 0.02161 0.02165 0.02168 0.02171 0.02182 0.02194 0.02234 0.02549 0.03303 0.04096 0.04569 0.04748 0.05544 0.06098 0.06600 0.07085 0.07523 0.08259 0.08843 0.09290 0.10081 0.10112 0.10160 0.10751 0.12105 0.14839 0.15386 0.15882 0.15977 0.15994 0.15999 0.16000 0.16001 0.16007 0.16013 0.16058 0.16123 0.16190 0.16269 0.17378 0.19935 0.21478 0.22004 0.22185 0.22742 0.23306 0.23946 0.24473 0.24586 0.25018 0.25821 0.28317 0.30599 0.30869 0.32788 0.33170 0.33532 0.33921 0.33992 0.34030 0.34074 0.34118 0.34172 0.34198 0.34255 0.34299 0.34423 0.34557 0.34991 0.35109 0.35147 0.35181 0.35250 0.35268 0.35275 0.35897 0.36082 0.38142 0.40752 0.41164 0.42376 0.42676 0.44343 0.45512 0.46127 0.46392 0.46544 0.46629 0.47293 0.49399 0.50321 0.53916 RFO step: Lambda=-1.57430256D-08. 1 2 0.00057337 0.00000021 0.00000013 0.00000005 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 A67 A68 A69 A70 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 2.68377 2.79100 2.80078 2.79493 2.78615 2.88015 2.68845 2.70140 2.11656 2.09162 2.90574 2.87922 2.09307 2.09331 2.08926 2.12064 2.67782 2.83648 2.68145 2.66303 2.07373 2.08753 2.08836 2.11707 2.69471 2.68649 2.66685 2.07127 2.07034 2.67041 2.66832 2.07137 2.66750 2.06891 2.67204 2.06994 2.07042 2.08849 2.08028 2.09295 2.01465 1.93949 1.94077 1.97386 2.10044 2.09896 2.08374 1.97407 1.94433 1.88906 1.88892 1.90944 1.85410 1.95695 1.88936 1.92415 1.90185 1.91915 1.86994 1.90144 1.89663 1.94920 1.92061 1.92156 1.87417 2.10436 2.09226 2.08631 2.13371 2.08757 2.06102 2.10964 2.07827 2.09524 1.91539 1.91316 1.97889 1.88557 1.88824 1.88007 2.15562 2.07951 2.04804 2.10902 2.07644 2.09759 2.08371 2.10168 2.09778 2.13001 2.03676 2.11572 2.12563 2.06371 2.09343 2.09859 2.06274 2.12185 2.09054 2.09268 2.09990 2.08722 2.09413 2.10180 1.94679 1.84086 1.92370 1.91808 1.91588 1.91732 1.21875 -1.96257 -1.04364 -3.12532 1.08926 0.86571 -1.26661 2.98435 3.08109 0.94877 -1.08346 -1.18002 3.01056 0.94632 2.90605 0.81345 -1.25079 3.07424 1.00607 -1.09541 -1.01251 -3.08069 1.10102 -0.27479 1.88822 -2.38189 2.85692 -1.26326 0.74982 0.00683 3.12392 -3.12497 -0.00788 -0.00836 -3.10356 3.12345 0.02825 0.87080 2.94849 -1.27223 -1.22770 0.84999 2.91246 3.01525 -1.19024 0.87223 -0.30680 2.85921 1.78442 -1.33276 -2.45407 0.71194 -0.01415 3.13651 3.10320 -0.02933 1.10520 -2.04192 -2.08211 1.05396 -0.02728 3.13205 -3.12441 0.03493 0.01544 -3.13279 -3.13530 -0.00035 -0.00972 -3.10981 3.13731 0.03721 3.11821 0.00746 -0.02857 -3.13931 0.00544 -3.12952 3.12908 -0.00588 -3.12042 0.02617 -0.01820 3.12839 0.00073 -3.12872 3.11095 -0.01849 -0.01087 3.13894 3.12555 -0.00782 0.01947 -3.13038 -3.13432 -0.00098 -0.00003 -0.00004 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 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 0.00001 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 -0.00013 -0.00010 0.00002 -0.00009 -0.00010 0.00008 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00003 -0.00001 0.00003 0.00004 0.00000 0.00003 0.00003 0.00003 -0.00001 0.00003 -0.00003 0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00003 0.00001 0.00004 0.00000 0.00001 0.00000 0.00001 0.00002 0.00028 0.00011 -0.00004 0.00010 0.00006 -0.00012 0.00006 0.00008 -0.00006 -0.00003 -0.00001 -0.00005 0.00006 -0.00001 -0.00007 -0.00002 0.00001 0.00003 0.00006 0.00005 -0.00001 0.00009 -0.00007 -0.00005 -0.00002 -0.00007 -0.00002 0.00009 0.00003 -0.00006 0.00002 -0.00002 0.00006 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0.00001 0.00000 -0.00002 0.00001 -0.00017 -0.00018 0.00022 0.00023 0.00022 -0.00019 -0.00020 -0.00018 -0.00013 -0.00014 -0.00012 0.00000 0.00000 0.00000 -0.00005 -0.00006 -0.00005 0.00005 0.00001 0.00005 0.00013 0.00009 0.00013 0.00022 0.00027 0.00020 0.00013 0.00018 0.00012 -0.00002 -0.00001 0.00007 0.00008 -0.00001 0.00002 -0.00010 -0.00006 0.00017 0.00014 0.00018 0.00018 0.00014 0.00018 0.00019 0.00015 0.00019 -0.00019 -0.00020 -0.00020 -0.00021 -0.00021 -0.00022 0.00000 -0.00005 0.00001 -0.00004 0.00004 0.00004 0.00001 0.00001 -0.00004 0.00001 0.00000 0.00005 -0.00010 -0.00002 -0.00004 0.00004 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 0.00004 -0.00003 0.00004 0.00012 0.00004 0.00007 -0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00010 0.00005 0.00003 -0.00002 0.00005 -0.00004 0.00009 0.00000 -0.00011 -0.00002 -0.00006 0.00003 -0.00014 -0.00013 0.00003 -0.00012 -0.00010 0.00004 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00004 -0.00003 0.00002 0.00003 0.00003 0.00000 0.00002 0.00002 0.00004 0.00002 0.00003 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00004 0.00000 0.00001 0.00000 0.00000 0.00003 0.00028 0.00017 -0.00003 0.00011 0.00007 -0.00011 0.00004 0.00010 -0.00001 -0.00002 -0.00004 -0.00006 0.00002 -0.00004 -0.00007 0.00001 0.00002 0.00004 0.00004 0.00000 -0.00004 0.00011 -0.00003 -0.00003 -0.00002 -0.00008 -0.00001 0.00009 0.00002 -0.00005 0.00002 -0.00001 0.00004 -0.00003 0.00005 0.00002 0.00002 -0.00003 -0.00002 -0.00004 0.00004 -0.00005 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00005 -0.00002 -0.00002 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00009 0.00001 0.00001 -0.00005 -0.00003 -0.00003 -0.00084 -0.00091 0.00100 0.00101 0.00103 -0.00070 -0.00071 -0.00072 -0.00046 -0.00046 -0.00047 0.00022 0.00027 0.00025 0.00004 0.00010 0.00008 0.00015 0.00014 0.00016 0.00043 0.00042 0.00044 0.00059 0.00061 0.00058 0.00055 0.00057 0.00055 0.00008 0.00007 0.00011 0.00010 -0.00012 -0.00001 -0.00015 -0.00005 0.00042 0.00036 0.00031 0.00046 0.00040 0.00035 0.00046 0.00040 0.00034 -0.00056 -0.00055 -0.00065 -0.00064 -0.00057 -0.00056 -0.00005 -0.00004 -0.00006 -0.00005 0.00000 0.00012 -0.00011 0.00002 -0.00006 0.00001 0.00004 0.00012 -0.00005 -0.00001 -0.00007 -0.00003 0.00011 0.00019 -0.00001 0.00006 -0.00021 -0.00014 -0.00009 -0.00002 0.00011 0.00007 0.00004 -0.00001 0.00005 0.00007 -0.00001 0.00000 0.00007 0.00004 0.00000 -0.00003 -0.00001 -0.00005 -0.00002 -0.00006 -0.00002 0.00002 0.00002 0.00006 2.68363 2.79088 2.80081 2.79482 2.78605 2.88019 2.68847 2.70141 2.11656 2.09163 2.90576 2.87920 2.09308 2.09330 2.08928 2.12068 2.67780 2.83650 2.68148 2.66307 2.07374 2.08755 2.08838 2.11711 2.69473 2.68653 2.66683 2.07128 2.07035 2.67043 2.66830 2.07137 2.66748 2.06891 2.67208 2.06995 2.07043 2.08850 2.08029 2.09298 2.01493 1.93966 1.94074 1.97397 2.10051 2.09885 2.08378 1.97417 1.94432 1.88904 1.88888 1.90938 1.85412 1.95691 1.88928 1.92416 1.90188 1.91920 1.86998 1.90144 1.89659 1.94930 1.92058 1.92153 1.87415 2.10427 2.09225 2.08640 2.13373 2.08752 2.06104 2.10963 2.07831 2.09521 1.91544 1.91318 1.97890 1.88554 1.88821 1.88003 2.15566 2.07946 2.04806 2.10903 2.07643 2.09759 2.08373 2.10165 2.09778 2.13006 2.03674 2.11569 2.12564 2.06368 2.09346 2.09859 2.06273 2.12185 2.09052 2.09270 2.09990 2.08724 2.09412 2.10180 1.94687 1.84087 1.92371 1.91803 1.91585 1.91729 1.21791 -1.96348 -1.04264 -3.12431 1.09029 0.86501 -1.26732 2.98363 3.08063 0.94830 -1.08394 -1.17980 3.01084 0.94657 2.90609 0.81355 -1.25072 3.07439 1.00621 -1.09524 -1.01209 -3.08027 1.10147 -0.27420 1.88883 -2.38131 2.85747 -1.26268 0.75037 0.00691 3.12399 -3.12486 -0.00777 -0.00848 -3.10357 3.12330 0.02820 0.87122 2.94885 -1.27192 -1.22724 0.85039 2.91281 3.01571 -1.18985 0.87257 -0.30735 2.85867 1.78377 -1.33340 -2.45464 0.71138 -0.01420 3.13647 3.10314 -0.02938 1.10520 -2.04179 -2.08222 1.05398 -0.02734 3.13207 -3.12437 0.03505 0.01539 -3.13281 -3.13537 -0.00038 -0.00960 -3.10962 3.13730 0.03728 3.11800 0.00732 -0.02866 -3.13934 0.00556 -3.12945 3.12911 -0.00589 -3.12037 0.02624 -0.01822 3.12839 0.00080 -3.12869 3.11096 -0.01853 -0.01088 3.13890 3.12553 -0.00788 0.01945 -3.13036 -3.13430 -0.00093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.002945 0.000573 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.769580e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 19 19 19 14 19 4 6 10 4 7 8 20 21 6 7 22 23 24 25 9 11 12 13 26 27 28 29 14 15 13 30 31 16 17 32 18 33 18 34 35 36 37 38 1.4202 1.4769 1.4821 1.479 1.4744 1.5241 1.4227 1.4295 1.12 1.1068 1.5377 1.5236 1.1076 1.1077 1.1056 1.1222 1.417 1.501 1.419 1.4092 1.0974 1.1047 1.1051 1.1203 1.426 1.4216 1.4112 1.0961 1.0956 1.4131 1.412 1.0961 1.4116 1.0948 1.414 1.0954 1.0956 1.1052 1.1008 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 4 4 6 4 4 7 2 2 2 3 3 20 6 6 6 7 7 22 2 2 2 5 5 24 3 3 5 3 3 11 7 7 13 2 2 2 27 27 28 8 8 14 8 8 13 9 9 12 1 1 11 11 11 17 14 14 18 15 15 18 16 16 17 1 1 1 36 36 37 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 6 10 10 7 8 8 3 20 21 20 21 21 7 22 23 22 23 23 5 24 25 24 25 25 5 9 9 11 12 12 13 26 26 27 28 29 28 29 29 14 15 15 13 30 30 12 31 31 11 16 16 17 32 32 18 33 33 18 34 34 17 35 35 36 37 38 37 38 38 115.431 111.1249 111.1982 113.0939 120.3464 120.2617 119.3896 113.1058 111.402 108.2351 108.2272 109.4028 106.2319 112.1249 108.2521 110.2458 108.9681 109.9593 107.1395 108.9445 108.6686 111.6807 110.043 110.0971 107.382 120.5707 119.8778 119.5367 122.2523 119.6087 118.0875 120.8735 119.0762 120.0483 109.7439 109.6161 113.3818 108.035 108.1881 107.7199 123.5077 119.1473 117.3443 120.8378 118.9715 120.1829 119.388 120.4171 120.1938 122.0406 116.6979 121.2216 121.7899 118.2417 119.9448 120.2401 118.1863 121.5729 119.7791 119.9018 120.3154 119.5889 119.9849 120.4244 111.5426 105.4737 110.2197 109.8978 109.7717 109.8542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 14 14 14 6 6 6 10 10 10 4 4 4 10 10 10 4 4 4 6 6 6 7 7 7 8 8 8 4 4 8 8 4 4 7 7 7 7 7 22 22 22 23 23 23 6 6 22 22 23 23 3 3 5 5 3 3 12 12 3 3 11 11 7 7 26 26 8 8 15 15 8 8 14 14 8 8 30 30 1 1 11 11 11 11 32 32 14 14 33 33 15 15 34 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 14 14 19 19 19 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 4 4 4 4 4 4 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 11 16 36 37 38 3 20 21 3 20 21 5 24 25 5 24 25 27 28 29 27 28 29 2 20 21 2 20 21 5 9 5 9 11 12 11 12 2 24 25 2 24 25 2 24 25 3 9 3 9 3 9 13 26 13 26 14 15 14 15 13 30 13 30 12 31 12 31 1 16 1 16 17 32 17 32 9 31 9 31 18 33 18 33 18 34 18 34 17 35 17 35 16 35 16 69.8291 -112.4467 -59.796 -179.0676 62.4098 49.6015 -72.5713 170.9905 176.5332 54.3604 -62.0778 -67.6101 172.4925 54.2203 166.5044 46.607 -71.6652 176.1409 57.6434 -62.7622 -58.0128 -176.5103 63.084 -15.7443 108.1868 -136.4725 163.6897 -72.3792 42.9615 0.3913 178.9876 -179.0475 -0.4512 -0.4788 -177.8208 178.9606 1.6185 49.8929 168.9359 -72.8932 -70.3421 48.7009 166.8717 172.761 -68.196 49.9749 -17.5781 163.8208 102.2397 -76.3613 -140.608 40.7909 -0.8106 179.7086 177.8003 -1.6805 63.3232 -116.9933 -119.2962 60.3874 -1.5632 179.4534 -179.0154 2.0013 0.8849 -179.4959 -179.6394 -0.0201 -0.5566 -178.179 179.7545 2.1322 178.6602 0.4277 -1.6369 -179.8694 0.3119 -179.3082 179.283 -0.3371 -178.7869 1.4992 -1.0428 179.2434 0.0416 -179.2626 178.2446 -1.0596 -0.6228 179.8483 179.0811 -0.4478 1.1157 -179.3576 -179.5831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.18799999999987 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AuxInfo=1/0/N:10,19,17,18,13,9,15,12,16,5,6,4,7,8,11,3,14,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3/rA:38ONC3CCCC3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s2s5;s3s5;s3;s7;s2;s8;s8;s9s12;s1s11;s11;s14;s15;s16s17;s1;s4;s4;s5;s5;s6;s6;s9;s10;s10;s10;s12;s13;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.499644 0.000000 3.311991 2.508479 0.000000 3.163256 1.482108 1.524109 0.000000 5.390139 2.455304 2.559351 2.967617 0.000000 5.000124 1.479016 2.861950 2.442166 1.537652 0.000000 4.481074 2.849869 1.422668 2.556924 1.523615 2.539781 0.000000 3.008446 3.821108 1.429519 2.561716 3.865823 4.282274 2.462437 0.000000 5.214767 4.256679 2.457748 3.856579 2.541285 3.843115 1.417042 2.830167 0.000000 4.980164 1.474368 3.811978 2.439405 3.785001 2.464120 4.305078 4.990292 5.718718 0.000000 2.489806 4.438779 2.566445 2.998989 5.125596 5.219338 3.856387 1.501001 4.330043 5.282786 0.000000 4.049964 4.951154 2.461985 3.860428 4.352077 5.152620 2.828981 1.418961 2.435018 6.244859 2.504401 0.000000 5.049360 5.133942 2.849031 4.372916 3.845010 4.985416 2.458314 2.461308 1.409216 6.556576 3.814158 1.411238 0.000000 1.420190 4.738655 3.300550 3.275157 5.740228 5.514282 4.641018 2.578688 5.276792 5.287474 1.425980 3.630034 4.877917 0.000000 3.755917 5.333063 3.620131 4.010837 6.097036 6.275257 4.819561 2.520451 5.148177 6.112940 1.421632 3.124225 4.456486 2.432449 0.000000 2.411883 5.774026 4.620415 4.378623 7.053810 6.705986 6.000214 3.869476 6.644021 6.071259 2.473732 4.837511 6.164032 1.413118 2.812377 0.000000 4.239968 6.280250 4.859055 4.962061 7.352374 7.352447 6.143001 3.833400 6.542964 6.813548 2.475846 4.468522 5.834251 2.821498 1.412017 2.441928 0.000000 3.717528 6.467841 5.266846 5.111697 7.768209 7.537226 6.644299 4.363305 7.189801 6.787598 2.863268 5.182812 6.572251 2.449217 2.444659 1.411582 1.413983 0.000000 1.476936 5.315720 3.732405 4.055742 5.587292 5.458817 4.580995 3.287236 4.990682 6.000767 3.166960 3.872843 4.697084 2.449436 4.455922 3.448366 5.078970 4.672631 0.000000 2.383934 2.159312 2.155289 1.120033 3.582108 2.829145 3.190479 2.931595 4.420799 2.679922 3.115177 4.246602 4.854245 2.900530 4.314775 3.968654 5.104577 4.957788 3.343087 0.000000 3.357149 2.109117 2.160746 1.106835 3.872734 3.383787 3.357228 2.747990 4.538683 2.686702 2.724681 4.110001 4.845389 3.055904 3.427652 3.909371 4.216566 4.416303 4.487006 1.781183 0.000000 6.232261 2.768618 3.152639 3.503162 1.107603 2.158235 2.155282 4.393971 2.945496 4.030817 5.633470 4.808571 4.231406 6.403150 6.407654 7.661631 7.670216 8.224873 6.534132 4.320255 4.200285 0.000000 5.954261 3.418643 3.383501 3.908445 1.107732 2.184100 2.168113 4.572002 2.724336 4.627418 5.907915 4.845153 4.101641 6.460640 6.952137 7.819780 8.235160 8.615946 5.914161 4.336566 4.888062 1.782415 0.000000 6.010618 2.111076 3.923389 3.388613 2.179902 1.105589 3.485735 5.351657 4.695435 2.607404 6.265702 6.194261 5.930934 6.542058 7.262873 7.676487 8.307727 8.487865 6.500105 3.764825 4.204908 2.422060 2.578082 0.000000 4.543217 2.161743 3.104234 2.684566 2.193062 1.122192 2.909140 4.408180 4.124823 2.854341 5.271119 5.285997 5.178126 5.323670 6.487174 6.521948 7.510128 7.522178 4.860221 2.615681 3.733652 3.087034 2.470277 1.795252 0.000000 6.203326 4.871854 3.446478 4.728696 2.726401 4.198013 2.173392 3.927489 1.097373 6.321090 5.427392 3.432097 2.176880 6.351884 6.217565 7.729143 7.619421 8.286790 5.884435 5.294674 5.471523 2.972276 2.539748 4.869840 4.505017 0.000000 6.050923 2.120016 4.623091 3.396812 4.025533 2.706829 4.857734 5.891680 6.240244 1.104674 6.300761 7.064733 7.220117 6.378270 7.085064 7.168464 7.815011 7.845630 7.005215 3.717816 3.669631 4.077773 4.772524 2.377239 3.237669 6.693258 0.000000 5.057386 2.118733 4.113934 2.669074 4.557221 3.412455 4.843410 5.088195 6.222230 1.105113 5.117380 6.409749 6.898184 5.117454 5.742066 5.697355 6.276447 6.247462 6.258622 2.977517 2.439727 4.694547 5.503154 3.626284 3.847375 6.923123 1.788152 0.000000 4.638829 2.177122 4.173950 2.773564 4.264241 2.808420 4.735915 5.281725 6.140647 1.120307 5.470541 6.569921 6.939191 5.194633 6.443975 5.925069 7.058028 6.818948 5.633636 2.537016 3.144929 4.733901 4.955696 2.996443 2.747510 6.761437 1.802216 1.797223 0.000000 4.380951 5.926449 3.450046 4.732334 5.448133 6.213581 3.925011 2.172900 3.431438 7.152527 2.681860 1.096070 2.179065 3.763047 2.966547 4.766499 4.161492 4.936637 4.111862 5.030802 4.828458 5.882019 5.921324 7.266418 6.304521 4.342571 8.021387 7.220590 7.443843 0.000000 5.950521 6.196343 3.944608 5.468459 4.719565 5.965510 3.451334 3.452869 2.179338 7.632398 4.682775 2.178774 1.095578 5.751254 5.174227 6.979786 6.508597 7.311206 5.433167 5.929849 5.918543 5.028812 4.818432 6.863570 6.143827 2.513390 8.263107 7.980854 8.018379 2.513302 0.000000 4.647757 5.535889 3.755627 4.364770 6.034911 6.427741 4.738500 2.693616 4.886176 6.452731 2.167313 2.957670 4.133709 3.423261 1.096119 3.908362 2.177252 3.438266 5.221633 4.890109 3.812550 6.189409 6.891608 7.376706 6.785362 5.889042 7.332576 6.102508 6.935833 2.778021 4.748378 0.000000 2.586382 6.266557 5.347017 4.944049 7.651210 7.145636 6.702299 4.734614 7.410980 6.381148 3.449244 5.724213 7.001610 2.158020 3.906730 1.094817 3.445854 2.193058 3.579768 4.323170 4.561977 8.335049 8.363211 8.075578 6.825827 8.472953 7.474942 6.033248 6.053197 5.677653 7.823201 5.002660 0.000000 5.335286 7.091003 5.725338 5.854285 8.151782 8.213892 6.944774 4.696252 7.266595 7.606837 3.461828 5.178569 6.496348 3.916827 2.176166 3.437806 1.095367 2.182373 6.144823 6.097434 5.032223 8.363162 9.062489 9.133483 8.457776 8.312219 8.558810 6.985905 7.935028 4.770846 7.080679 2.505280 4.360136 0.000000 4.587845 7.385690 6.335716 6.079579 8.812561 8.507225 7.723835 5.458765 8.284830 7.565589 3.958839 6.253548 7.650111 3.441124 3.440855 2.176878 2.183747 1.095619 5.539474 5.877412 5.329262 9.255442 9.672953 9.424181 8.476648 9.381692 8.608876 6.939840 7.553179 5.944122 8.361118 4.348157 2.532432 2.521704 0.000000 2.145110 5.135149 3.180409 3.903228 4.989906 5.153856 3.837749 2.639905 4.027480 6.062179 2.944233 2.945926 3.649982 2.754685 4.231842 3.968462 5.108598 5.005932 1.105184 3.449058 4.424846 5.907416 5.265135 6.231153 4.667817 4.906865 7.015473 6.382142 5.860276 3.253733 4.345612 4.802405 4.347798 6.126847 5.973186 0.000000 2.064155 5.404763 4.185475 4.346925 5.617884 5.342553 4.853356 4.064097 5.346674 5.978329 4.116811 4.671962 5.280082 3.340430 5.461899 4.275911 6.085104 5.591122 1.100838 3.482302 4.943812 6.648606 5.805662 6.303584 4.555452 6.123197 6.916701 6.378151 5.452152 5.037652 6.016348 6.214890 4.213042 7.166065 6.407695 1.805941 0.000000 2.130422 6.349186 4.666214 5.025939 6.641670 6.556659 5.548397 3.971641 5.813840 6.991291 3.583282 4.374376 5.305322 2.754865 4.663865 3.394196 5.071155 4.542456 1.107542 4.329994 5.316498 7.564144 6.959710 7.602411 5.966157 6.711838 8.023525 7.158903 6.606478 4.340664 5.909925 5.484864 3.405000 6.086192 5.288679 1.810026 1.807390 0.000000 0.5441499 0.2945457 0.2437550 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= 225 225 225 225 225 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 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= 11628 NPrTT= 59109 LenC2= 10711 LenP2D= 34925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.13D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 225 225 225 225 225 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -787.784514665125 -787.895364901513 -0.110850236389 -788.064627285841 -0.169262384328 -788.067171347777 -0.002544061936 -788.075722141519 -0.008550793742 -788.076314341778 -0.000592200260 -788.076333477395 -0.000019135617 -788.076342409820 -0.000008932425 -788.076340403183 0.000002006637 -788.076340875444 -0.000000472261 -788.076340858510 0.000000016935 -788.076341028231 -0.000000169721 -788.076341036669 -0.000000008438 -788.076341036967 -0.000000000298 -788.076341037036 -0.000000000069 -788.076341037060 -0.000000000024 -788.076341037 16 7.852625798440e+02 -4.675344775898e+03 1.681184270018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956821. IVT= 177770 IEndB= 177770 NGot= 4160749568 MDV= 3819797128 LenX= 3819797128 LenY= 3819744703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.44969149e-01 -2.67138524e-01 -2.36396912e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025577698 0.008918669 -0.021822992 0.004428462 -0.000340530 0.002976317 0.005631445 0.006430998 -0.004230081 0.004836402 -0.000468259 0.011954893 -0.000139735 0.001451609 -0.003493061 0.005837166 -0.006589680 0.010091656 0.005664509 0.003678501 0.001786094 0.006242093 -0.009724504 -0.001825093 0.003735623 -0.004429037 -0.000607690 0.001854631 0.004387605 0.009504745 0.003968441 0.003669169 0.006610141 -0.002476076 -0.010858702 0.002617864 0.003204046 -0.011823876 0.002603928 -0.018055415 0.010791699 0.009232785 -0.005056144 0.006323572 0.010148846 -0.011635171 0.005315200 -0.005117501 -0.004763987 0.005269870 0.011925137 -0.009127674 0.006029585 -0.000829638 -0.004521656 -0.016127825 -0.008531038 -0.007381949 0.002688088 -0.012945838 -0.006636700 0.002819721 0.001057774 0.004664728 0.002159717 0.004402566 0.005181131 -0.004788240 -0.002617675 0.003181517 0.006121177 0.000909483 -0.003220724 -0.002384461 -0.014186271 0.006721220 -0.002324397 -0.000733225 0.006176227 0.001050215 0.000462954 -0.005550466 0.002157315 0.002718894 -0.003525167 0.002953213 -0.014365984 -0.006346101 0.000420672 0.001126760 -0.000149495 -0.006713528 0.001451711 0.005401035 -0.002327458 0.002624792 -0.001056163 -0.000756505 -0.006609618 -0.002363264 0.002565472 0.005688547 -0.005828746 0.003462624 -0.000340617 -0.001142002 -0.003490625 0.006365772 0.005118366 -0.002699641 -0.002685503 -0.008448105 -0.002817423 -0.005319837 0.025577698 0.006892486 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -788.095896403900 -788.095902225957 -0.000005822058 -788.095902002473 0.000000223484 -788.095902318030 -0.000000315556 -788.095902327915 -0.000000009885 -788.095902332217 -0.000000004301 -788.095902332395 -0.000000000179 -788.095902332422 -0.000000000026 -788.095902332 8 7.839976679640e+02 -4.650160945963e+03 1.669376308218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956821. IVT= 177770 IEndB= 177770 NGot= 4160749568 MDV= 3819797128 LenX= 3819797128 LenY= 3819744703 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= 26106 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 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 -18.774012 -13.980546 -9.958002 -9.938217 -9.916918 -9.912734 -9.911955 -9.908621 -9.908489 -9.907938 -9.906885 -9.906652 -9.905255 -9.904704 -9.902954 -9.899771 -9.898732 -9.897237 -9.892267 -0.947655 -0.836437 -0.784595 -0.767206 -0.713540 -0.694519 -0.678855 -0.674366 -0.647752 -0.622409 -0.613861 -0.572970 -0.560397 -0.548459 -0.535656 -0.514274 -0.483300 -0.468086 -0.445931 -0.430568 -0.427182 -0.420013 -0.413082 -0.402988 -0.394246 -0.392672 -0.382420 -0.377998 -0.374585 -0.367893 -0.359408 -0.347461 -0.340525 -0.332698 -0.331696 -0.322555 -0.317600 -0.316181 -0.304039 -0.296639 -0.285592 -0.280156 -0.275740 -0.235707 -0.227475 -0.209357 -0.207557 -0.201684 -0.153196 -0.050747 -0.037964 -0.025474 -0.020480 0.049534 0.080821 0.089730 0.096616 0.101025 0.101636 0.107963 0.115949 0.124104 0.130050 0.133869 0.138195 0.143626 0.146785 0.153108 0.155825 0.161651 0.166213 0.168527 0.170994 0.172799 0.177036 0.179498 0.190000 0.200098 0.204481 0.208640 0.210892 0.219887 0.228646 0.232680 0.235254 0.242539 0.246038 0.254134 0.259320 0.267680 0.276801 0.281804 0.288810 0.297645 0.304439 0.307733 0.314217 0.321150 0.329489 0.337347 0.340482 0.349903 0.355813 0.366496 0.370778 0.374353 0.377235 0.379703 0.387921 0.391676 0.398163 0.401930 0.404495 0.416888 0.419081 0.424343 0.426812 0.433693 0.438720 0.443195 0.450575 0.469879 0.476723 0.479975 0.493217 0.505483 0.515545 0.526024 0.547401 0.550185 0.561972 0.573353 0.582056 0.610161 0.614044 0.616448 0.628302 0.634949 0.642304 0.658457 0.675842 0.683557 0.720026 0.731581 0.758028 0.760737 0.806775 0.815205 0.825366 0.861614 0.872114 0.891157 0.894771 0.905098 0.926444 0.932872 0.941129 0.952982 0.966797 0.976022 0.983276 0.998568 1.012854 1.031125 1.040087 1.065109 1.080907 1.098713 1.106269 1.123401 1.129565 1.150375 1.156638 1.160180 1.175239 1.194093 1.201722 1.215976 1.224097 1.249237 1.273663 1.290295 1.305496 1.306747 1.387720 1.464451 1.487498 1.496542 1.614271 1.788238 22.300076 22.451581 22.528040 22.542802 22.554619 22.581660 22.593117 22.603469 22.631607 22.661106 22.667582 22.686856 22.697092 22.731608 22.741452 22.784416 22.823635 31.559986 41.584235 29.117195 22.049188 15.955714 15.958554 15.953205 15.958242 15.953682 15.955922 15.953356 15.956055 15.954298 15.954473 15.955899 15.954241 15.957453 15.955342 15.954457 15.954412 15.956111 2.508437 1.695536 1.534000 1.519194 1.518091 1.558302 1.634009 1.594124 1.615344 1.578138 1.598220 1.487027 1.462812 1.498342 1.511142 1.514281 1.446864 1.268110 1.280251 1.249435 1.317331 1.262888 1.146223 1.201200 1.248798 1.320647 1.243680 1.270715 1.238510 1.117699 1.304905 1.092129 1.276387 1.305580 1.240362 1.136110 1.229049 1.327298 1.396099 1.182396 1.663897 1.516041 1.503619 1.478442 1.514028 1.557377 1.203572 1.550493 1.673900 1.450105 1.432685 1.462538 1.492046 1.906101 1.184998 1.547764 1.479523 1.330438 1.425520 1.282269 1.255106 1.320986 1.248644 1.141084 1.146404 1.175939 1.285597 1.191372 1.248483 1.230017 1.163644 1.413051 1.178794 1.170335 1.654943 1.267205 1.383597 1.446889 1.221738 1.364742 1.372272 1.149165 1.179835 1.329196 1.438472 1.402690 1.344811 1.398118 1.291900 1.580883 1.574674 1.890219 1.348152 1.560994 1.457084 1.914758 1.765025 1.523637 1.513727 1.632597 1.569465 1.626399 1.806024 1.731609 1.913469 1.912218 1.586071 1.651574 1.847344 2.361936 1.656392 1.974400 1.797040 1.736261 2.202290 2.271389 1.738563 1.725445 1.810513 2.227674 2.179851 2.232959 1.906645 1.818150 1.930023 2.017177 1.919860 2.320710 1.744208 1.963646 1.806419 1.963087 2.101143 2.270990 3.202351 2.045848 1.841875 2.361116 2.997155 2.434367 2.308265 2.306473 2.292040 2.485608 2.482727 2.356297 2.312564 2.513622 2.410058 2.884525 2.647659 2.884068 2.710595 2.850707 2.804974 2.926562 2.847996 3.028947 2.911354 3.045813 2.862300 2.950819 2.671181 2.946319 2.885308 2.700484 2.617016 2.650982 2.639404 2.686334 2.818127 2.663356 2.722019 2.702868 2.601228 2.733053 2.602902 2.790530 2.877228 2.668222 3.117776 3.007527 2.823214 2.896189 3.226782 2.904515 2.922337 2.940718 3.797752 5.460309 57.409154 57.406292 57.392466 57.404928 57.404195 57.405298 57.402777 57.405152 57.404474 57.398024 57.396165 57.405015 57.393114 57.392997 57.398314 57.383088 57.390330 80.071619 105.840117 7.839976679640D+02 PT4166.500S 2017-05-18T02:55:23.000+02:00 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 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.278500 -0.062416 0.054349 -0.504138 -0.537780 -0.413913 0.303384 0.250961 -0.423140 -0.644235 0.122766 -0.435679 -0.256986 0.195438 -0.374724 -0.376816 -0.250230 -0.218162 -0.524321 0.223818 0.252781 0.239765 0.209713 0.223210 0.196781 0.239753 0.233941 0.228685 0.192265 0.251845 0.230445 0.260843 0.249706 0.232976 0.231296 0.217243 0.240450 0.218624 0.00000 -9.91273 -9.91196 -9.90862 -9.90849 -9.90794 -9.90688 -9.90665 -9.90525 -9.90470 -9.90295 -9.89977 -9.89873 -9.89724 -9.89227 -0.94766 -0.83644 -0.78460 -0.76721 -0.71354 -0.69452 -0.67886 -0.67437 -0.64775 -0.62241 -0.61386 -0.57297 -0.56040 -0.54846 -0.53566 -0.51427 -0.48330 -0.46809 -0.44593 -0.43057 -0.42718 -0.42001 -0.41308 -0.40299 -0.39425 -0.39267 -0.38242 -0.37800 -0.37458 -0.36789 -0.35941 -0.34746 -0.34052 -0.33270 -0.33170 -0.32256 -0.31760 -0.31618 -0.30404 -0.29664 -0.28559 -0.28016 -0.27574 -0.23571 -0.22748 -0.20936 -0.20756 -0.20168 -0.15320 -0.05075 -0.03796 -0.02547 -0.02048 0.04953 0.08082 0.08973 0.09662 0.10103 0.10164 0.10796 0.11595 0.12410 0.13005 0.13387 0.13820 0.14363 0.14678 0.15311 0.15583 0.16165 0.16621 0.16853 0.17099 0.17280 0.17704 0.17950 0.19000 0.20010 0.20448 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|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 1.13232 0.85942 0.93726 0.92660 1.29731 1.05580 1.07604 0.45389 0.28725 0.28670 1.15940 0.83087 0.83177 0.74635 0.92380 0.89636 1.19037 0.07862 0.05170 0.37184 1.17438 0.81365 0.74966 0.47443 0.91096 0.88858 0.78170 -0.03491 -0.00415 0.17826 1.17427 0.81404 0.72486 0.69915 0.82564 0.87852 0.95072 0.07289 0.12430 0.23481 1.17424 0.81413 0.72359 0.65075 0.88355 0.89155 0.90776 0.17212 0.13047 0.17720 1.17434 0.81420 0.73022 0.63597 0.87885 0.86419 0.88444 0.15436 0.09117 0.17462 1.17439 0.81381 0.75292 0.42185 0.90059 0.90057 0.78075 -0.11420 -0.10482 0.16958 1.17433 0.81381 0.74632 0.47303 0.89528 0.90231 0.80781 -0.14269 -0.09151 0.20970 1.17438 0.81401 0.74992 0.56818 0.92723 0.90396 0.78539 0.16533 0.09787 0.22492 1.17429 0.81430 0.73486 0.68286 0.94657 0.81446 0.91461 0.23186 0.10727 0.20538 1.17433 0.81378 0.74709 0.47477 0.87703 0.82057 0.90925 -0.01765 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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 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.312573 -0.081076 0.067440 -0.499190 -0.525388 -0.402354 0.304554 0.211616 -0.411181 -0.626448 0.203820 -0.422728 -0.253029 0.141986 -0.378022 -0.355223 -0.251564 -0.218215 -0.526490 0.244984 0.240230 0.235270 0.206060 0.215760 0.188460 0.233063 0.226562 0.225437 0.187912 0.251120 0.226203 0.251040 0.251041 0.228062 0.229172 0.245519 0.230342 0.217830 0.00000 -1.23091591e-01 -3.91621393e-01 -3.19064635e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3129 -0.9954 -0.8110 1.3215 -102.0448 -107.5806 -109.8214 -2.0598 -4.2951 -0.1893 4.4375 -1.0984 -3.3392 -2.0598 -4.2951 -0.1893 -4.5058 -22.2530 -4.3399 2.9901 8.8483 -5.3348 -19.2762 -13.1026 0.5984 -12.8287 -3722.4975 -1699.8072 -1013.7440 -49.2479 109.2506 80.1327 118.3916 114.0713 206.6139 -897.4900 -802.8784 -471.2929 52.1540 52.6717 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000052963 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:10,19,17,18,13,9,15,12,16,5,6,4,7,8,11,3,14,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3/rA:38ONC3CCCC3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s2s5;s3s5;s3;s7;s2;s8;s8;s9s12;s1s11;s11;s14;s15;s16s17;s1;s4;s4;s5;s5;s6;s6;s9;s10;s10;s10;s12;s13;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14019.inp" -scrdir="/scratch/" chk=000052963-Freq.chk nprocshared=8 mem=31GB #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 000052963 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000268 0.000070 0.087563 0.017925 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.246721e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1408.6910977497 228 532 228 68 68 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 0 234.18799999999987 AuxInfo=1/0/N:10,19,17,18,13,9,15,12,16,5,6,4,7,8,11,3,14,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3/rA:38ONC3CCCC3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s2s5;s3s5;s3;s7;s2;s8;s8;s9s12;s1s11;s11;s14;s15;s16s17;s1;s4;s4;s5;s5;s6;s6;s9;s10;s10;s10;s12;s13;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.499644 0.000000 3.311990 2.508479 0.000000 3.163256 1.482108 1.524108 0.000000 5.390139 2.455304 2.559350 2.967617 0.000000 5.000124 1.479016 2.861949 2.442166 1.537652 0.000000 4.481074 2.849870 1.422669 2.556924 1.523615 2.539781 0.000000 3.008446 3.821107 1.429519 2.561715 3.865822 4.282273 2.462436 0.000000 5.214767 4.256679 2.457748 3.856579 2.541284 3.843114 1.417041 2.830166 0.000000 4.980164 1.474367 3.811977 2.439406 3.785001 2.464120 4.305078 4.990291 5.718717 0.000000 2.489805 4.438779 2.566445 2.998989 5.125595 5.219337 3.856386 1.501001 4.330043 5.282785 0.000000 4.049964 4.951154 2.461985 3.860428 4.352076 5.152619 2.828980 1.418962 2.435018 6.244859 2.504400 0.000000 5.049360 5.133942 2.849031 4.372916 3.845009 4.985416 2.458314 2.461308 1.409216 6.556576 3.814157 1.411238 0.000000 1.420189 4.738655 3.300550 3.275157 5.740227 5.514281 4.641017 2.578688 5.276791 5.287474 1.425980 3.630034 4.877917 0.000000 3.755917 5.333062 3.620131 4.010836 6.097036 6.275257 4.819561 2.520451 5.148177 6.112939 1.421632 3.124226 4.456486 2.432449 0.000000 2.411883 5.774026 4.620415 4.378623 7.053810 6.705986 6.000214 3.869476 6.644021 6.071260 2.473732 4.837511 6.164032 1.413119 2.812377 0.000000 4.239967 6.280249 4.859054 4.962060 7.352373 7.352446 6.143001 3.833400 6.542963 6.813548 2.475846 4.468522 5.834250 2.821498 1.412016 2.441928 0.000000 3.717528 6.467841 5.266846 5.111697 7.768209 7.537226 6.644299 4.363306 7.189801 6.787599 2.863268 5.182812 6.572250 2.449217 2.444659 1.411582 1.413983 0.000000 1.476936 5.315720 3.732406 4.055742 5.587292 5.458818 4.580995 3.287236 4.990683 6.000768 3.166960 3.872843 4.697084 2.449436 4.455923 3.448366 5.078970 4.672632 0.000000 2.383935 2.159311 2.155288 1.120033 3.582107 2.829145 3.190479 2.931596 4.420800 2.679922 3.115177 4.246602 4.854245 2.900530 4.314775 3.968654 5.104577 4.957789 3.343088 0.000000 3.357150 2.109117 2.160746 1.106836 3.872734 3.383786 3.357229 2.747990 4.538683 2.686701 2.724681 4.110001 4.845389 3.055904 3.427652 3.909372 4.216566 4.416304 4.487007 1.781183 0.000000 6.232261 2.768618 3.152639 3.503162 1.107603 2.158235 2.155282 4.393970 2.945496 4.030817 5.633470 4.808571 4.231406 6.403150 6.407653 7.661631 7.670216 8.224873 6.534132 4.320255 4.200285 0.000000 5.954261 3.418643 3.383501 3.908445 1.107732 2.184100 2.168113 4.572002 2.724336 4.627418 5.907914 4.845153 4.101642 6.460639 6.952137 7.819781 8.235159 8.615946 5.914161 4.336565 4.888062 1.782416 0.000000 6.010618 2.111077 3.923388 3.388614 2.179902 1.105589 3.485736 5.351657 4.695435 2.607405 6.265702 6.194261 5.930933 6.542058 7.262872 7.676487 8.307727 8.487866 6.500105 3.764825 4.204908 2.422060 2.578081 0.000000 4.543216 2.161743 3.104234 2.684566 2.193062 1.122193 2.909141 4.408180 4.124823 2.854341 5.271118 5.285997 5.178126 5.323669 6.487173 6.521948 7.510127 7.522178 4.860221 2.615680 3.733652 3.087034 2.470277 1.795252 0.000000 6.203326 4.871855 3.446478 4.728696 2.726401 4.198013 2.173392 3.927489 1.097373 6.321091 5.427392 3.432097 2.176880 6.351884 6.217566 7.729143 7.619421 8.286790 5.884435 5.294674 5.471524 2.972276 2.539749 4.869840 4.505017 0.000000 6.050924 2.120016 4.623090 3.396812 4.025533 2.706829 4.857734 5.891679 6.240243 1.104674 6.300761 7.064733 7.220117 6.378270 7.085064 7.168464 7.815011 7.845630 7.005216 3.717815 3.669631 4.077774 4.772524 2.377240 3.237669 6.693259 0.000000 5.057387 2.118733 4.113935 2.669075 4.557221 3.412455 4.843411 5.088195 6.222230 1.105113 5.117380 6.409749 6.898184 5.117455 5.742066 5.697356 6.276447 6.247462 6.258623 2.977518 2.439727 4.694547 5.503154 3.626285 3.847375 6.923124 1.788152 0.000000 4.638829 2.177122 4.173950 2.773565 4.264241 2.808420 4.735916 5.281725 6.140646 1.120307 5.470541 6.569921 6.939191 5.194633 6.443974 5.925069 7.058027 6.818948 5.633637 2.537015 3.144929 4.733901 4.955696 2.996443 2.747510 6.761437 1.802215 1.797223 0.000000 4.380950 5.926449 3.450046 4.732334 5.448132 6.213581 3.925011 2.172901 3.431438 7.152527 2.681860 1.096070 2.179065 3.763047 2.966547 4.766499 4.161492 4.936636 4.111861 5.030802 4.828459 5.882019 5.921324 7.266418 6.304521 4.342571 8.021387 7.220591 7.443843 0.000000 5.950521 6.196343 3.944608 5.468459 4.719564 5.965510 3.451333 3.452868 2.179338 7.632398 4.682774 2.178774 1.095578 5.751254 5.174227 6.979786 6.508596 7.311206 5.433168 5.929849 5.918543 5.028811 4.818432 6.863570 6.143827 2.513390 8.263107 7.980854 8.018379 2.513302 0.000000 4.647756 5.535888 3.755627 4.364769 6.034910 6.427740 4.738499 2.693615 4.886176 6.452731 2.167313 2.957670 4.133708 3.423261 1.096120 3.908362 2.177252 3.438266 5.221633 4.890109 3.812550 6.189408 6.891607 7.376705 6.785362 5.889042 7.332576 6.102509 6.935833 2.778021 4.748377 0.000000 2.586382 6.266557 5.347016 4.944048 7.651210 7.145635 6.702299 4.734614 7.410980 6.381148 3.449244 5.724213 7.001610 2.158020 3.906730 1.094817 3.445854 2.193059 3.579768 4.323170 4.561977 8.335048 8.363210 8.075578 6.825827 8.472953 7.474942 6.033249 6.053197 5.677653 7.823201 5.002660 0.000000 5.335286 7.091003 5.725338 5.854285 8.151781 8.213892 6.944773 4.696252 7.266595 7.606837 3.461829 5.178569 6.496348 3.916828 2.176166 3.437806 1.095367 2.182373 6.144824 6.097434 5.032223 8.363162 9.062489 9.133484 8.457776 8.312219 8.558809 6.985906 7.935028 4.770846 7.080679 2.505280 4.360137 0.000000 4.587845 7.385689 6.335716 6.079579 8.812560 8.507224 7.723834 5.458765 8.284829 7.565589 3.958839 6.253547 7.650110 3.441124 3.440855 2.176877 2.183747 1.095619 5.539474 5.877412 5.329261 9.255442 9.672952 9.424181 8.476647 9.381692 8.608876 6.939840 7.553178 5.944122 8.361117 4.348156 2.532432 2.521704 0.000000 2.145110 5.135149 3.180409 3.903228 4.989906 5.153856 3.837749 2.639905 4.027481 6.062179 2.944232 2.945926 3.649982 2.754684 4.231842 3.968461 5.108598 5.005932 1.105184 3.449058 4.424846 5.907416 5.265135 6.231153 4.667817 4.906865 7.015473 6.382142 5.860275 3.253733 4.345613 4.802405 4.347798 6.126847 5.973185 0.000000 2.064155 5.404764 4.185475 4.346925 5.617884 5.342553 4.853356 4.064097 5.346674 5.978329 4.116811 4.671962 5.280082 3.340430 5.461899 4.275911 6.085104 5.591122 1.100839 3.482303 4.943813 6.648606 5.805662 6.303584 4.555451 6.123197 6.916701 6.378152 5.452152 5.037652 6.016348 6.214890 4.213042 7.166065 6.407695 1.805941 0.000000 2.130422 6.349187 4.666214 5.025939 6.641670 6.556659 5.548398 3.971641 5.813840 6.991291 3.583282 4.374376 5.305322 2.754864 4.663865 3.394195 5.071155 4.542456 1.107542 4.329995 5.316499 7.564144 6.959710 7.602412 5.966157 6.711838 8.023526 7.158904 6.606479 4.340663 5.909925 5.484864 3.405000 6.086192 5.288678 1.810026 1.807390 0.000000 C17H19NO 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 0 234.18799999999987 AuxInfo=1/0/N:10,19,17,18,13,9,15,12,16,5,6,4,7,8,11,3,14,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3/rA:38ONC3CCCC3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s2s5;s3s5;s3;s7;s2;s8;s8;s9s12;s1s11;s11;s14;s15;s16s17;s1;s4;s4;s5;s5;s6;s6;s9;s10;s10;s10;s12;s13;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5441499 0.2945457 0.2437551 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= 11628 NPrTT= 59109 LenC2= 10711 LenP2D= 34925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.13D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 226 226 226 226 226 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -787.832762352829 -787.929795548412 -0.097033195583 -788.073428156401 -0.143632607988 -788.080815324136 -0.007387167735 -788.094937201661 -0.014121877525 -788.095974135583 -0.001036933922 -788.096003152668 -0.000029017085 -788.096015747569 -0.000012594900 -788.095938575166 0.000077172403 -788.095939159864 -0.000000584697 -788.095939129124 0.000000030739 -788.095939466568 -0.000000337444 -788.095939483488 -0.000000016920 -788.095939484330 -0.000000000842 -788.095939484444 -0.000000000115 -788.095939484444 0.000000000000 -788.095939484504 -0.000000000060 -788.095939485 17 7.839974684937e+02 -4.650160512099e+03 1.669376006371e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346957201. IVT= 178150 IEndB= 178150 NGot= 4160749568 MDV= 3819796748 LenX= 3819796748 LenY= 3819744323 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= 26106 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= 4160748956 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790196. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 4.00D+02 7.79D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 6.87D+01 1.35D+00. 114 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 3.16D-01 5.11D-02. 114 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 9.72D-05 6.78D-04. 71 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 1.56D-08 1.14D-05. 5 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.99D-12 1.01D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 8.80D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 7.81D-15 Solved reduced A of dimension 535 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.089 19.775 189.100 17.356 -7.433 144.912 406.547 46.696 346.793 40.073 -31.313 266.764 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2462S 2017-05-18T03:00:44.000+02:00 -18.77401 -13.98056 -9.95800 -9.93821 -9.91692 -9.91273 -9.91196 -9.90862 -9.90849 -9.90795 -9.90689 -9.90665 -9.90526 -9.90470 -9.90296 -9.89978 -9.89874 -9.89725 -9.89226 -0.94765 -0.83644 -0.78460 -0.76721 -0.71354 -0.69452 -0.67886 -0.67437 -0.64775 -0.62241 -0.61386 -0.57297 -0.56040 -0.54846 -0.53566 -0.51428 -0.48330 -0.46809 -0.44593 -0.43057 -0.42718 -0.42001 -0.41308 -0.40299 -0.39425 -0.39267 -0.38242 -0.37800 -0.37458 -0.36790 -0.35941 -0.34747 -0.34053 -0.33270 -0.33170 -0.32256 -0.31760 -0.31618 -0.30404 -0.29665 -0.28559 -0.28016 -0.27574 -0.23571 -0.22747 -0.20936 -0.20756 -0.20169 -0.15321 -0.05075 -0.03797 -0.02548 -0.02048 0.04953 0.08081 0.08972 0.09662 0.10103 0.10163 0.10797 0.11594 0.12411 0.13005 0.13387 0.13819 0.14362 0.14677 0.15308 0.15582 0.16162 0.16621 0.16852 0.17098 0.17280 0.17703 0.17949 0.19000 0.20010 0.20447 0.20863 0.21089 0.21989 0.22866 0.23267 0.23525 0.24252 0.24603 0.25412 0.25930 0.26768 0.27680 0.28179 0.28881 0.29764 0.30443 0.30773 0.31421 0.32114 0.32945 0.33734 0.34045 0.34991 0.35582 0.36650 0.37078 0.37434 0.37724 0.37968 0.38794 0.39167 0.39816 0.40191 0.40449 0.41686 0.41905 0.42434 0.42684 0.43370 0.43871 0.44319 0.45059 0.46986 0.47670 0.47998 0.49323 0.50548 0.51554 0.52602 0.54737 0.55016 0.56198 0.57335 0.58203 0.61016 0.61404 0.61644 0.62828 0.63495 0.64229 0.65844 0.67585 0.68353 0.72003 0.73159 0.75803 0.76070 0.80676 0.81520 0.82536 0.86160 0.87212 0.89116 0.89477 0.90511 0.92643 0.93288 0.94114 0.95299 0.96679 0.97601 0.98327 0.99856 1.01287 1.03110 1.04007 1.06510 1.08090 1.09870 1.10627 1.12338 1.12957 1.15037 1.15664 1.16015 1.17525 1.19412 1.20173 1.21597 1.22412 1.24924 1.27366 1.29033 1.30553 1.30673 1.38772 1.46444 1.48749 1.49653 1.61426 1.78821 22.30007 22.45158 22.52805 22.54280 22.55462 22.58166 22.59311 22.60347 22.63160 22.66110 22.66758 22.68685 22.69709 22.73160 22.74145 22.78441 22.82363 31.55997 41.58424 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 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.312566 -0.081091 0.067389 -0.499338 -0.525298 -0.402413 0.304304 0.211579 -0.411090 -0.626436 0.203874 -0.422562 -0.253025 0.142013 -0.378106 -0.355247 -0.251551 -0.218245 -0.526534 0.245100 0.240251 0.235273 0.206063 0.215780 0.188481 0.233050 0.226566 0.225422 0.187935 0.251121 0.226213 0.251097 0.251056 0.228053 0.229193 0.245520 0.230336 0.217833 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 O N C C C C C C C C C C C C C C C C C -0.312566 -0.081091 0.067389 -0.013987 -0.083962 0.001849 0.304304 0.211579 -0.178040 0.013486 0.203874 -0.171441 -0.026812 0.142013 -0.127009 -0.104191 -0.023498 0.010948 0.167156 0.00000 -7.93507373e-02 2.43673284e-01 4.52026629e-01 2.34088958e+02 1.97745326e+01 1.89100085e+02 1.73562429e+01 -7.43349918e+00 1.44911789e+02 -2.4059 -0.0006 -0.0006 0.0004 8.4379 9.6612 41.7152 56.4778 59.9232 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.6794 56.4438 59.8968 81.4134 84.9040 126.2388 129.3566 153.1429 199.0036 214.9097 229.1358 248.2168 251.5958 286.8114 316.3745 342.6627 347.8298 385.3289 424.9125 441.4848 478.2714 490.5382 504.1120 545.7679 549.4268 581.8264 605.1791 625.7360 668.8322 728.5813 745.1817 758.1600 771.7809 775.2821 798.7261 817.8340 849.2818 873.9671 908.7993 941.6670 949.6097 957.8572 970.5540 983.2683 986.4139 990.4042 1032.5946 1040.8468 1060.2187 1069.7406 1083.7454 1106.5045 1110.7764 1117.7805 1144.6017 1150.1307 1166.8355 1175.2147 1189.4923 1193.0010 1199.5320 1207.1298 1240.5374 1253.6005 1265.5441 1288.8847 1291.5179 1337.1054 1346.5572 1357.8382 1363.8517 1384.0055 1416.4835 1432.1868 1435.2602 1439.3848 1450.2056 1452.1074 1459.2879 1463.3658 1469.2980 1473.2521 1478.4472 1483.2908 1485.1231 1571.4299 1593.2412 1597.3554 1605.8828 2832.1275 2852.6281 2859.4698 2964.1903 2977.5813 3006.2110 3017.3427 3029.3373 3035.0106 3059.4049 3075.9707 3113.8478 3116.4212 3126.7111 3128.6534 3137.6916 3153.5109 3154.1374 3168.1384 4.3598 3.0319 3.1672 3.5380 3.1156 2.9875 1.8418 1.6224 2.6081 3.3426 1.8851 3.0584 1.8464 3.4864 2.3459 3.5975 2.5742 4.8225 3.4745 4.5709 3.3936 4.7764 3.6173 3.5858 3.9042 3.6581 5.4742 4.5092 4.9273 2.7275 2.5326 4.2319 1.7518 1.9507 1.9413 3.4832 3.1893 1.4654 1.3979 2.7767 1.4923 5.3513 1.4545 1.3176 1.6509 2.3019 2.4105 2.0801 2.3073 2.3322 1.9959 1.6437 1.3766 1.3597 1.8807 1.3429 1.0708 1.3244 2.1816 1.9161 1.4756 1.8128 1.9361 1.5874 1.5761 1.7219 1.7957 1.9261 1.8852 5.3176 2.1669 1.9384 1.7289 1.2218 1.4577 1.4349 2.0211 1.6027 1.0532 1.0743 1.1851 1.0662 1.6652 1.2431 1.3208 6.4545 6.8366 6.4466 6.7905 1.0703 1.0651 1.0619 1.0321 1.0599 1.0865 1.0724 1.0944 1.0946 1.1029 1.1010 1.0869 1.1016 1.0862 1.0894 1.0901 1.0981 1.0957 1.1003 0.0045 0.0057 0.0067 0.0138 0.0132 0.0281 0.0182 0.0224 0.0609 0.0910 0.0583 0.1110 0.0689 0.1690 0.1383 0.2489 0.1835 0.4219 0.3696 0.5249 0.4574 0.6772 0.5416 0.6293 0.6944 0.7296 1.1812 1.0402 1.2987 0.8530 0.8286 1.4332 0.6148 0.6908 0.7297 1.3726 1.3553 0.6595 0.6802 1.4507 0.7929 2.8928 0.8072 0.7505 0.9464 1.3304 1.5143 1.3277 1.5281 1.5724 1.3811 1.1857 1.0007 1.0009 1.4517 1.0466 0.8589 1.0777 1.8187 1.6068 1.2510 1.5564 1.7554 1.4698 1.4873 1.6853 1.7647 2.0289 2.0140 5.7765 2.3748 2.1876 2.0438 1.4765 1.7692 1.7515 2.5044 1.9911 1.3214 1.3554 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