Gaussian 09 GINC-KIMIK2073 CBGUSER 000202645 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 260.1607999999998 0 1 AuxInfo=1/0/N:20,11,12,19,14,17,8,7,13,10,15,16,9,18,6,5,3,1,4,2/E:(2,3)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:40O1OOO1NNCCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s6s8;s6;s5;s5;s10;s10;;s3s13s15;s14s15;s2s4s15;s2;s19;s7;s7;s8;s8;s6;s11;s11;s11;s12;s12;s12;s13;s14;s17;s19;s19;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31868.inp" -scrdir="/scratch/" chk=000202645.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000202645 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 16 16 16 16 14 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 17 19 19 19 20 20 20 9 18 19 16 37 18 7 11 12 9 10 25 8 21 22 9 23 24 13 14 26 27 28 29 30 31 16 32 17 33 16 17 18 34 20 35 36 38 39 40 1.2112 1.3645 1.4763 1.3483 1.0382 1.2305 1.4978 1.4927 1.493 1.4275 1.4203 1.0256 1.542 1.1113 1.113 1.5103 1.1131 1.11 1.4038 1.4179 1.0998 1.1024 1.1023 1.1009 1.1024 1.1002 1.4047 1.0866 1.382 1.0953 1.4204 1.4126 1.4526 1.0956 1.5121 1.1036 1.1036 1.0969 1.0991 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 16 7 7 11 9 9 10 5 5 5 8 8 21 7 7 7 9 9 23 1 1 6 6 6 13 5 5 5 26 26 27 5 5 5 29 29 30 10 10 16 10 10 17 16 16 17 3 3 13 14 14 15 2 2 4 2 2 2 20 20 35 19 19 19 38 38 39 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 20 20 20 20 20 20 19 37 11 12 12 10 25 25 8 21 22 21 22 22 9 23 24 23 24 24 6 8 8 13 14 14 26 27 28 27 28 28 29 30 31 30 31 31 16 32 32 17 33 33 17 18 18 13 15 15 15 34 34 4 15 15 20 35 36 35 36 36 38 39 40 39 40 40 116.3698 112.8673 110.9884 111.1373 110.3964 126.6935 117.8969 115.4085 107.4407 113.9491 110.6276 109.9687 109.0224 105.7712 110.5311 108.761 109.9059 111.457 110.8949 105.1406 121.8973 125.086 113.0163 116.9803 122.3787 120.641 115.0066 108.9375 109.0323 108.1936 108.512 106.8557 109.3868 108.7652 114.9189 107.0369 108.263 108.1849 118.7362 122.8369 118.4269 119.7584 119.9043 120.3373 118.1572 119.1596 122.6832 115.6769 122.9191 121.404 121.3032 120.3893 118.3075 120.8905 113.8199 125.2896 103.4612 107.5139 107.5389 113.8665 113.8637 110.0077 111.1738 111.4929 111.4879 107.926 107.9226 106.6256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 18 18 18 37 37 11 11 11 12 12 12 7 7 7 12 12 12 7 7 7 11 11 11 10 10 25 25 9 9 25 25 5 5 5 21 21 21 22 22 22 7 7 23 23 24 24 6 6 14 14 6 6 13 13 10 10 32 32 10 10 33 33 17 17 18 18 16 16 18 18 16 16 17 17 2 2 2 35 35 35 36 36 36 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 18 18 19 19 19 16 16 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 4 15 20 35 36 13 15 8 21 22 8 21 22 26 27 28 26 27 28 29 30 31 29 30 31 1 8 1 8 13 14 13 14 9 23 24 9 23 24 9 23 24 1 6 1 6 1 6 16 32 16 32 17 33 17 33 3 15 3 15 15 34 15 34 3 13 3 13 14 34 14 34 2 4 2 4 38 39 40 38 39 40 38 39 40 -0.0176 179.9875 -179.794 59.4225 -59.0021 -179.9803 0.0356 146.4056 -91.5062 27.5041 -90.3287 31.7595 150.7698 60.8747 -177.5053 -61.2328 -62.8158 58.8042 175.0766 57.4521 174.0415 -64.5402 -178.9435 -62.3541 59.0642 -0.1611 179.6285 179.4505 -0.7599 179.9546 -0.1271 0.3346 -179.7471 -175.9874 -53.3215 61.2842 59.4816 -177.8525 -63.2468 -56.0594 66.6065 -178.7878 -3.1477 177.0706 -124.2259 55.9924 119.002 -60.7797 179.9054 -0.134 -0.0144 179.9462 -179.91 0.1414 0.0053 -179.9432 -179.9816 0.0027 0.056 -179.9596 0.0158 -179.9864 179.9641 -0.0381 -179.9993 0.0175 -0.0194 179.9974 -0.0269 179.9753 179.994 -0.0038 -179.9795 0.0258 -0.0005 -179.9953 179.9823 -59.5359 59.5082 -63.6407 56.8411 175.8852 63.5768 -175.9414 -56.8974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 240 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 9885 LenP2D= 30943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.59D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00237 0.00265 0.00345 0.00475 0.00526 0.00611 0.01145 0.01375 0.01475 0.01537 0.01739 0.01888 0.01926 0.02011 0.02028 0.02041 0.02095 0.02121 0.02136 0.02161 0.02167 0.03797 0.04497 0.04856 0.05251 0.05428 0.05495 0.05606 0.05689 0.05832 0.05893 0.06835 0.06849 0.07235 0.07309 0.08508 0.09136 0.09404 0.11144 0.12346 0.12642 0.13454 0.15384 0.15719 0.15976 0.15996 0.15999 0.16002 0.16007 0.16008 0.16040 0.16054 0.16064 0.16092 0.16298 0.18155 0.18456 0.20765 0.21160 0.22057 0.22411 0.22821 0.23162 0.23682 0.24592 0.24787 0.24983 0.25149 0.25391 0.25855 0.28111 0.29270 0.30143 0.31176 0.31299 0.32277 0.32418 0.32543 0.32672 0.33252 0.33263 0.33298 0.33355 0.33413 0.33490 0.33518 0.33630 0.33670 0.33779 0.33797 0.34020 0.34067 0.34182 0.34688 0.35187 0.35543 0.35939 0.36898 0.39541 0.40865 0.41160 0.42019 0.42585 0.43480 0.44315 0.45128 0.48175 0.51324 0.51989 0.58403 0.74454 0.79259 0.93938 RFO step: Lambda=-1.83586705D-08. 1 2 0.00093111 0.00000040 0.00000020 0.00000002 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 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 2.39006 2.61007 2.83131 2.60641 1.93502 2.42479 2.79736 2.79406 2.79179 2.64932 2.68198 1.93335 2.91670 2.11914 2.08656 2.89906 2.09478 2.09164 2.67430 2.70202 2.11614 2.08785 2.08647 2.08601 2.08705 2.11822 2.66464 2.07031 2.64518 2.05961 2.72027 2.68722 2.76754 2.06711 2.88050 2.08745 2.08749 2.08853 2.08483 2.08492 2.03065 1.87786 1.95137 1.97936 1.94807 2.25585 2.01671 2.01054 1.95788 1.95741 1.89404 1.91142 1.87114 1.86761 1.94487 1.87102 1.94787 1.88900 1.93452 1.87298 2.15582 2.13901 1.98812 2.04068 2.14116 2.10134 1.98065 1.91219 1.91365 1.88311 1.88603 1.88569 1.92904 1.90960 1.97427 1.87652 1.88675 1.88464 2.10236 2.12376 2.05707 2.07391 2.08520 2.12408 2.07080 2.06598 2.14640 2.06071 2.13262 2.08986 2.12810 2.09266 2.06243 2.12305 2.00797 2.15217 1.86039 1.88739 1.88765 1.96835 1.96782 1.88904 1.91269 1.93728 1.93767 1.89084 1.89058 1.89353 0.00028 -3.14055 3.13567 1.01482 -1.02715 3.14137 -0.00023 2.85948 -1.26399 0.79542 -1.20243 0.95729 3.01671 1.13172 -3.04561 -0.97892 -1.10631 0.99955 3.06623 1.05245 3.11558 -1.06588 -3.00773 -0.94460 1.15713 0.02987 -3.08853 -3.12604 0.03875 3.13072 -0.01156 0.00340 -3.13887 -2.86073 -0.79681 1.24938 1.23725 -2.98202 -0.93583 -0.78316 1.28075 -2.95624 0.61298 -2.55156 -1.44011 1.67854 2.79354 -0.37099 3.14010 -0.00169 -0.00083 3.14057 -3.14034 0.00018 0.00054 3.14107 -3.14141 0.00019 0.00037 -3.14121 0.00039 3.14147 -3.14012 0.00097 -3.14088 0.00071 0.00166 -3.13994 -0.00101 3.14108 3.13960 -0.00150 3.13974 -0.00109 -0.00086 3.14150 -3.13979 -1.05199 1.05566 -1.07124 1.01656 3.12422 1.07481 -3.12057 -1.01291 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 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 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 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 0.00001 0.00000 -0.00001 0.00001 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 0.00000 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 -0.00001 0.00000 -0.00001 -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 -0.00001 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 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0.00023 0.00019 0.00022 0.00022 0.00019 0.00021 2.39004 2.61008 2.83131 2.60646 1.93504 2.42480 2.79736 2.79409 2.79185 2.64932 2.68198 1.93335 2.91661 2.11911 2.08656 2.89904 2.09481 2.09164 2.67431 2.70204 2.11614 2.08784 2.08648 2.08600 2.08705 2.11821 2.66463 2.07030 2.64517 2.05960 2.72028 2.68723 2.76750 2.06711 2.88049 2.08746 2.08748 2.08853 2.08483 2.08491 2.03062 1.87802 1.95128 1.97936 1.94808 2.25590 2.01668 2.01053 1.95786 1.95741 1.89396 1.91152 1.87112 1.86762 1.94486 1.87109 1.94796 1.88899 1.93444 1.87293 2.15590 2.13898 1.98806 2.04064 2.14121 2.10133 1.98065 1.91215 1.91370 1.88310 1.88603 1.88569 1.92906 1.90958 1.97424 1.87652 1.88675 1.88465 2.10237 2.12374 2.05707 2.07391 2.08521 2.12407 2.07079 2.06600 2.14639 2.06068 2.13264 2.08986 2.12811 2.09265 2.06243 2.12306 2.00797 2.15216 1.86038 1.88733 1.88771 1.96831 1.96787 1.88903 1.91268 1.93728 1.93769 1.89083 1.89059 1.89355 0.00025 -3.14065 3.13696 1.01619 -1.02577 3.14140 -0.00019 2.85919 -1.26416 0.79522 -1.20278 0.95706 3.01644 1.13173 -3.04563 -0.97894 -1.10623 0.99959 3.06628 1.05242 3.11557 -1.06591 -3.00787 -0.94473 1.15698 0.02985 -3.08865 -3.12613 0.03856 3.13050 -0.01161 0.00325 -3.13886 -2.86042 -0.79649 1.24973 1.23748 -2.98177 -0.93555 -0.78298 1.28095 -2.95601 0.61188 -2.55256 -1.44127 1.67747 2.79249 -0.37195 3.14024 -0.00156 -0.00085 3.14054 -3.14047 0.00001 0.00059 3.14106 -3.14140 0.00018 0.00039 -3.14121 0.00033 3.14147 -3.14011 0.00102 -3.14089 0.00071 0.00166 -3.13993 -0.00098 3.14106 3.13961 -0.00153 3.13977 -0.00111 -0.00082 3.14148 -3.13947 -1.05170 1.05598 -1.07102 1.01676 3.12443 1.07504 -3.12037 -1.01270 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.003745 0.000931 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.420879e-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 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 17 19 19 19 20 20 20 9 18 19 16 37 18 7 11 12 9 10 25 8 21 22 9 23 24 13 14 26 27 28 29 30 31 16 32 17 33 16 17 18 34 20 35 36 38 39 40 1.2648 1.3812 1.4983 1.3793 1.024 1.2831 1.4803 1.4786 1.4774 1.402 1.4192 1.0231 1.5434 1.1214 1.1042 1.5341 1.1085 1.1069 1.4152 1.4298 1.1198 1.1048 1.1041 1.1039 1.1044 1.1209 1.4101 1.0956 1.3998 1.0899 1.4395 1.422 1.4645 1.0939 1.5243 1.1046 1.1047 1.1052 1.1032 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 16 7 7 11 9 9 10 5 5 5 8 8 21 7 7 7 9 9 23 1 1 6 6 6 13 5 5 5 26 26 27 5 5 5 29 29 30 10 10 16 10 10 17 16 16 17 3 3 13 14 14 15 2 2 4 2 2 2 20 20 35 19 19 19 38 38 39 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 20 20 20 20 20 20 19 37 11 12 12 10 25 25 8 21 22 21 22 22 9 23 24 23 24 24 6 8 8 13 14 14 26 27 28 27 28 28 29 30 31 30 31 31 16 32 32 17 33 33 17 18 18 13 15 15 15 34 34 4 15 15 20 35 36 35 36 36 38 39 40 39 40 40 116.3477 107.5933 111.8055 113.409 111.6164 129.2508 115.5491 115.1956 112.1782 112.1511 108.5205 109.5161 107.2085 107.0063 111.4327 107.2018 111.6049 108.232 110.8397 107.314 123.5193 122.5561 113.9107 116.9225 122.6794 120.3981 113.483 109.5602 109.6439 107.8944 108.0616 108.0418 110.5258 109.4118 113.1176 107.5165 108.1026 107.9818 120.4563 121.6825 117.8612 118.8262 119.4732 121.7007 118.6479 118.3722 122.9799 118.0698 122.1899 119.7403 121.9312 119.9005 118.1684 121.6415 115.048 123.3105 106.5924 108.1392 108.1546 112.7784 112.7478 108.2338 109.5893 110.9978 111.0205 108.3374 108.3221 108.4916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 18 18 18 37 37 11 11 11 12 12 12 7 7 7 12 12 12 7 7 7 11 11 11 10 10 25 25 9 9 25 25 5 5 5 21 21 21 22 22 22 7 7 23 23 24 24 6 6 14 14 6 6 13 13 10 10 32 32 10 10 33 33 17 17 18 18 16 16 18 18 16 16 17 17 2 2 2 35 35 35 36 36 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 18 18 19 19 19 16 16 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 15 20 35 36 13 15 8 21 22 8 21 22 26 27 28 26 27 28 29 30 31 29 30 31 1 8 1 8 13 14 13 14 9 23 24 9 23 24 9 23 24 1 6 1 6 1 6 16 32 16 32 17 33 17 33 3 15 3 15 15 34 15 34 3 13 3 13 14 34 14 34 2 4 2 4 38 39 40 38 39 40 38 39 0.0163 -179.9405 179.6608 58.145 -58.8513 179.9872 -0.0131 163.836 -72.4213 45.5745 -68.8939 54.8489 172.8446 64.843 -174.5004 -56.088 -63.3868 57.2698 175.6822 60.3008 178.5096 -61.0704 -172.3303 -54.1215 66.2984 1.7115 -176.9598 -179.1088 2.2199 179.3771 -0.6621 0.195 -179.8442 -163.9075 -45.6539 71.5842 70.8891 -170.8572 -53.6192 -44.872 73.3816 -169.3803 35.1209 -146.1934 -82.5123 96.1734 160.0579 -21.2564 179.9142 -0.097 -0.0475 179.9413 -179.9284 0.0106 0.031 179.97 -179.9893 0.011 0.0215 -179.9782 0.0221 179.9932 -179.9154 0.0557 -179.9592 0.0405 0.0949 -179.9054 -0.0577 179.9708 179.8856 -0.086 179.8939 -0.0622 -0.0495 179.9945 -179.8969 -60.2744 60.4851 -61.3777 58.2449 179.0044 61.5822 -178.7952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.1607999999998 AuxInfo=1/0/N:20,11,12,19,14,17,8,7,13,10,15,16,9,18,6,5,3,1,4,2/E:(2,3)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:40O1OOO1NNCCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s6s8;s6;s5;s5;s10;s10;;s3s13s15;s14s15;s2s4s15;s2;s19;s7;s7;s8;s8;s6;s11;s11;s11;s12;s12;s12;s13;s14;s17;s19;s19;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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0.22212 0.51365 0.25671 0.51358 0.25667 0.43445 0.16759 0.51086 0.27536 0.51019 0.25645 0.51017 0.25639 -1.6828 -0.5461 0.5953 1.8667 -91.7399 -120.3544 -119.6989 -15.1844 -0.7225 1.9354 18.8578 -9.7567 -9.1011 -15.1844 -0.7225 1.9354 37.5861 0.6085 23.8902 11.7392 -83.4289 38.6400 8.4568 0.8449 9.6710 -4.6078 -12117.5900 -1375.7565 -309.3497 -112.6684 88.4633 48.7526 73.7123 187.0671 71.8604 -2461.4659 -2298.3271 -279.3389 85.1346 72.2895 48.2382 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.1607999999998 AuxInfo=1/0/N:20,11,12,19,14,17,8,7,13,10,15,16,9,18,6,5,3,1,4,2/E:(2,3)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:40O1OOO1NNCCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s6s8;s6;s5;s5;s10;s10;;s3s13s15;s14s15;s2s4s15;s2;s19;s7;s7;s8;s8;s6;s11;s11;s11;s12;s12;s12;s13;s14;s17;s19;s19;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.052438 0.000000 6.686532 4.249272 0.000000 7.772684 2.326718 2.584463 0.000000 4.258347 11.115049 9.662491 11.401856 0.000000 2.350198 6.472524 4.806316 6.479627 4.942725 0.000000 2.901083 9.716216 8.482927 10.085864 1.480301 3.725067 0.000000 2.457920 8.774792 7.198256 8.937447 2.509676 2.462205 1.543449 0.000000 1.264763 7.294690 6.155182 7.629740 3.843246 1.401957 2.542870 1.534114 0.000000 2.998863 5.071964 3.694185 5.103066 6.304839 1.419244 5.013650 3.845731 2.549037 0.000000 5.043725 12.040687 10.922608 12.519627 1.478553 6.156806 2.450189 3.810450 4.931550 7.447893 0.000000 5.252069 11.739704 9.789774 11.759140 1.477354 5.354868 2.472158 3.083368 4.551843 6.760065 2.445012 0.000000 4.388613 4.865676 2.391843 4.268993 7.309977 2.415741 6.110016 4.833072 3.767694 1.415179 8.550691 7.546259 0.000000 2.915496 4.223716 4.232155 4.886264 6.895432 2.500024 5.513226 4.586941 3.080597 1.429850 7.853546 7.581456 2.468805 0.000000 5.357244 2.401102 2.467777 2.419771 9.106587 4.259654 7.761090 6.673935 5.289430 2.841647 10.172208 9.587043 2.464611 2.467188 0.000000 5.395184 3.716293 1.379255 2.859846 8.654547 3.720469 7.402306 6.175763 4.988704 2.452341 9.849194 8.937454 1.410066 2.853483 1.439506 0.000000 4.268193 2.823954 3.740317 3.714019 8.293427 3.755492 6.903554 5.968893 4.475001 2.435947 9.237909 8.952557 2.820847 1.399767 1.422015 2.461112 0.000000 6.736132 1.381188 2.872772 1.283145 10.563850 5.722728 9.206340 8.137506 6.741180 4.305593 11.607535 11.045635 3.788362 3.820783 1.464519 2.494113 2.536576 0.000000 8.539905 1.498265 5.168319 2.730773 12.612501 7.944898 11.210708 10.267738 8.791907 6.535157 13.531018 13.225050 6.205193 5.721976 3.772836 4.941170 4.322217 2.447312 0.000000 8.940186 2.423346 6.551966 4.221535 13.139572 8.725884 11.719627 10.908282 9.388559 7.364403 13.933559 13.882753 7.277803 6.325451 4.815536 6.135532 4.975067 3.710374 1.524296 0.000000 3.225859 9.674163 8.430506 10.016682 2.168097 3.885739 1.121399 2.190025 2.883027 5.085234 2.848859 2.737854 6.123639 5.582123 7.740293 7.378229 6.921248 9.158535 11.149035 11.667642 0.000000 2.484213 9.506692 8.757747 10.123978 2.109226 3.996335 1.104162 2.147043 2.631572 5.127627 2.575679 3.405526 6.374968 5.346445 7.733795 7.572950 6.716915 9.144738 10.993561 11.369517 1.789134 0.000000 2.917846 9.167087 7.589864 9.330162 2.622282 3.006611 2.150115 1.108508 2.155551 4.321852 3.929248 3.282086 5.269067 5.032593 7.090284 6.592379 6.389248 8.538482 10.651048 11.280696 3.081016 2.534933 0.000000 3.329247 9.006339 6.922610 8.895416 2.888915 2.544028 2.205767 1.106850 2.187874 3.949003 4.297705 2.902330 4.659635 4.956598 6.769926 6.058326 6.272758 8.225107 10.476646 11.244740 2.508860 3.081051 1.784435 0.000000 3.220252 7.087702 4.779797 6.778881 4.921867 1.023085 3.894967 2.511568 2.061404 2.072975 6.259016 5.059312 2.518080 3.381401 4.757188 3.925792 4.508866 6.186692 8.520071 9.419041 4.038744 4.409262 3.012518 2.160790 0.000000 5.379127 12.219929 11.147984 12.712711 2.181653 6.478765 2.804908 4.292655 5.300845 7.723541 1.119811 2.788091 8.810895 8.102419 10.387898 10.082291 9.457267 11.802788 13.695466 14.082430 2.752244 2.979158 4.655332 4.672324 6.589689 0.000000 6.025254 13.036218 11.777048 13.457637 2.121469 7.028768 3.401949 4.601877 5.845552 8.361356 1.104843 2.673762 9.415426 8.828637 11.125514 10.744626 10.221844 12.571574 14.530708 14.952021 3.852178 3.589828 4.544786 4.990113 7.042369 1.798599 0.000000 4.737687 11.770269 11.019311 12.436505 2.121975 6.221252 2.670874 4.004216 4.885434 7.419087 1.104111 3.398092 8.629311 7.639307 10.043177 9.864267 8.999360 11.449922 13.249021 13.546340 3.203862 2.317684 4.032253 4.724759 6.485200 1.799917 1.787555 0.000000 5.156703 11.280641 9.036844 11.126122 2.131832 4.816209 2.745430 2.755843 4.245409 6.223907 3.402712 1.103866 6.866229 7.195902 9.040934 8.273997 8.534126 10.492719 12.752063 13.504273 3.084031 3.767829 2.881519 2.275665 4.356371 3.823700 3.652075 4.231100 0.000000 6.208749 12.777756 10.769362 12.780997 2.118224 6.365115 3.417119 4.045069 5.547539 7.780377 2.646503 1.104420 8.545349 8.605264 10.617290 9.945815 9.983033 12.078618 14.265477 14.919023 3.759030 4.216959 4.033573 3.887947 6.036032 3.072880 2.395703 3.646080 1.781049 0.000000 5.555669 11.848031 9.882516 11.843290 2.177009 5.601000 2.798414 3.561410 4.874499 6.951122 2.806256 1.120915 7.695226 7.768799 9.712529 9.057954 9.106129 11.149380 13.316915 13.981074 2.593039 3.759546 4.041977 3.252262 5.300305 2.687153 3.146721 3.819849 1.801084 1.800153 0.000000 4.916630 5.824793 2.583037 4.902880 7.221669 2.654181 6.159349 4.810402 4.052440 2.198083 8.550595 7.252788 1.095559 3.472178 3.445412 2.152304 3.916170 4.645397 7.091442 8.247835 6.169584 6.597819 5.220324 4.403024 2.306731 8.820351 9.342910 8.756922 6.464406 8.209246 7.394247 0.000000 2.198574 4.883971 5.321554 5.855791 6.411320 2.743428 5.014691 4.312459 2.787622 2.183084 7.223669 7.271437 3.449751 1.089898 3.460914 3.943183 2.179582 4.713410 6.360691 6.745906 5.132473 4.658932 4.741176 4.898111 3.748456 7.476191 8.220179 6.893550 7.026091 8.273851 7.484396 4.368420 0.000000 4.716430 2.465518 4.624963 4.027887 8.903676 4.656132 7.494438 6.696352 5.167699 3.432857 9.729912 9.678977 3.914603 2.163895 2.165008 3.445482 1.093867 2.748325 3.890917 4.238779 7.512237 7.167027 7.095971 7.115143 5.488080 9.930476 10.735383 9.386967 9.343204 10.703218 9.830963 5.009799 2.517863 0.000000 8.999067 2.120263 5.134225 2.661800 12.968637 8.260407 11.551563 10.625955 9.177253 6.852394 13.900653 13.494523 6.395980 6.156329 4.071436 5.085015 4.783094 2.700046 1.104631 2.201704 11.394691 11.404165 11.093449 10.747694 8.769872 13.995449 14.915303 13.683190 13.012209 14.555842 13.505304 7.208858 6.858309 4.473255 0.000000 9.002219 2.120479 5.143366 2.671410 13.021051 8.265453 11.664085 10.617006 9.178744 6.856879 14.006063 13.606592 6.402507 6.158121 4.075574 5.091944 4.783945 2.705350 1.104652 2.201344 11.678556 11.476194 10.912524 10.797690 8.775700 14.240713 14.970100 13.734259 13.066856 14.620976 13.762988 7.216508 6.858839 4.470848 1.789993 0.000000 7.334965 3.663562 1.023969 1.667703 10.541899 5.631877 9.315868 8.066717 6.930961 4.402176 11.763859 10.730358 3.234622 4.666464 2.467534 1.950545 3.877992 2.305697 4.365819 5.818358 9.250382 9.518369 8.456307 7.856180 5.707750 11.975499 12.645806 11.806979 10.005892 11.723377 10.813747 3.578500 5.742832 4.580223 4.269482 4.278951 0.000000 10.045356 3.395725 7.330278 4.857998 14.242054 9.794713 12.820872 12.001252 10.484583 8.419792 15.036658 14.973625 8.257065 7.415630 5.794127 7.052996 6.053304 4.573984 2.162080 1.105200 12.757454 12.473463 12.370034 12.319200 10.462060 15.177252 16.056611 14.646935 14.583386 16.012233 15.062272 9.191248 7.850813 5.341944 2.549423 2.550290 6.512623 0.000000 8.657588 2.677046 6.813206 4.645694 12.845168 8.603359 11.397566 10.706940 9.178945 7.286621 13.560340 13.609620 7.323714 6.172733 4.916074 6.275460 4.889763 3.985589 2.178489 1.103243 11.268552 11.018742 11.159577 11.068107 9.343495 13.634773 14.606365 13.164278 13.302768 14.661605 13.642497 8.325663 6.496283 4.069543 2.550256 3.115132 6.157307 1.790482 0.000000 8.664035 2.679172 6.821271 4.651780 12.901122 8.610895 11.514662 10.700953 9.183387 7.293437 13.671539 13.723646 7.331531 6.177451 4.921601 6.282864 4.893423 3.990648 2.178811 1.103291 11.558578 11.096465 10.982587 11.119393 9.351462 13.889594 14.665451 13.220588 13.358985 14.729165 13.900535 8.334218 6.500039 4.070122 3.115643 2.548903 6.164710 1.790349 1.790670 0.000000 0.9616062 0.0940911 0.0863452 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= 223 223 223 223 223 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 9833 LenP2D= 30759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.93D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 222 222 222 222 222 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -954.261823850900 -954.402177247112 -0.140353396212 -954.525169110807 -0.122991863695 -953.822941408797 0.702227702010 -954.626084884866 -0.803143476069 -954.688519096100 -0.062434211234 -954.690197782184 -0.001678686084 -954.690350132670 -0.000152350487 -954.690376654881 -0.000026522211 -954.690381318521 -0.000004663640 -954.690496299659 -0.000114981138 -954.690498618834 -0.000002319176 -954.690497986090 0.000000632744 -954.690498751949 -0.000000765859 -954.690498764444 -0.000000012495 -954.690498764986 -0.000000000542 -954.690498765064 -0.000000000078 -954.690498765020 0.000000000045 -954.690498765 18 9.508742869184e+02 -5.176170177871e+03 1.797491896409e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.62073517e-01 -2.14836694e-01 2.34227966e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 7 7 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 1 0.008467936 -0.073267334 0.012615342 -0.006866090 -0.013486192 0.002695177 0.035224393 0.026887956 -0.006075329 0.039449074 0.056227410 -0.011619177 -0.005927915 -0.017375377 0.008117283 -0.002078790 -0.005584027 0.000630648 -0.000264525 0.007978274 -0.007770042 -0.008306932 0.000790683 -0.001249898 0.004949903 0.078769442 -0.012632770 -0.014336086 0.005942806 -0.000610341 0.001741637 0.013373698 -0.006875042 0.002137681 0.010967443 -0.012294409 0.002360273 -0.006566256 0.001077500 -0.011623732 -0.015874893 0.003281603 -0.002314334 -0.003687078 0.000758062 -0.006655208 -0.002973000 0.000760977 0.010286960 -0.005941128 0.000856457 -0.034617983 -0.033707838 0.007318018 -0.002336004 -0.001239908 0.000292494 0.004773871 -0.008020473 0.001336318 -0.002279499 -0.000052931 0.001285831 -0.002769781 0.005070830 0.002304728 0.000999664 -0.003526704 0.002439618 0.001687716 -0.001446186 0.000347049 -0.001666286 -0.003166300 0.000696293 -0.000426004 -0.008023726 0.006674267 -0.002103863 0.000779689 0.000673158 0.001188036 -0.001182256 -0.000858195 0.001784772 0.001255670 0.001664007 -0.001740978 0.000603764 0.000018727 -0.000467763 -0.009384957 0.004889530 -0.001923395 0.004651347 -0.000769369 0.002428245 0.004741208 -0.000912344 -0.000945775 0.001303965 -0.000220976 0.004100505 -0.000372776 -0.001166620 0.004133761 0.000004019 0.000995673 -0.020071060 -0.005473096 0.001636319 0.005607695 -0.000777802 -0.000026980 -0.000695153 0.001577343 0.003593025 -0.000904965 0.000204693 -0.003876609 0.078769442 0.014295353 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -954.707503890864 -954.707512483513 -0.000008592649 -954.707512339127 0.000000144386 -954.707512525427 -0.000000186300 -954.707512541060 -0.000000015632 -954.707512542736 -0.000000001677 -954.707512542922 -0.000000000186 -954.707512542935 -0.000000000013 -954.707512542957 -0.000000000022 -954.707512543 9 9.501583248150e+02 -5.148093399805e+03 1.783685439796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814556 -18.779924 -18.771808 -18.750236 -14.056981 -13.992790 -10.039087 -10.019278 -9.983059 -9.972994 -9.964074 -9.927373 -9.923134 -9.920242 -9.916771 -9.914611 -9.913853 -9.910666 -9.905078 -9.901020 -1.017663 -0.970240 -0.964211 -0.932717 -0.877230 -0.838448 -0.785066 -0.727554 -0.710378 -0.691895 -0.682295 -0.638555 -0.630394 -0.597665 -0.578174 -0.575734 -0.534687 -0.529621 -0.519438 -0.504328 -0.483616 -0.459271 -0.443219 -0.440904 -0.434479 -0.429992 -0.415126 -0.405188 -0.401678 -0.398893 -0.394456 -0.391407 -0.377216 -0.372504 -0.360889 -0.356557 -0.353987 -0.353120 -0.346392 -0.342172 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0.745606 0.772653 0.792902 0.803334 0.820517 0.828523 0.830631 0.842032 0.846979 0.859407 0.890805 0.909410 0.918963 0.937764 0.942749 0.951574 0.964954 0.976207 0.984039 1.001915 1.003532 1.008647 1.016385 1.040562 1.051667 1.059705 1.064580 1.072709 1.075090 1.076136 1.097748 1.105242 1.129008 1.144743 1.170844 1.178826 1.192877 1.214722 1.250401 1.265584 1.275012 1.317311 1.335337 1.377450 1.417800 1.457976 1.493881 1.650874 1.712076 1.751765 1.762154 22.263695 22.427120 22.486682 22.494894 22.526900 22.557722 22.575892 22.590505 22.592730 22.613213 22.653859 22.672116 22.717183 22.773759 31.487374 31.522134 41.504866 41.544131 41.547363 41.550841 29.115511 29.116029 29.117424 29.117077 22.044453 22.050234 15.956198 15.957868 15.956058 15.957161 15.959689 15.952463 15.958592 15.954288 15.955341 15.953075 15.957726 15.957766 15.953976 15.956502 2.457753 2.537564 2.459152 2.826923 2.108503 1.747543 1.620618 1.620043 1.531275 1.603099 1.735204 1.419560 1.624157 1.633884 1.592542 1.523828 1.758045 1.625854 1.525429 1.591585 1.494136 1.463584 1.153056 1.495108 1.115827 1.821909 1.782434 1.189232 1.370253 1.328632 1.449851 1.335614 1.411780 1.298302 1.681134 1.309441 1.390157 1.738832 1.093518 1.669185 1.236942 1.178146 1.320541 1.446994 2.110179 1.443604 1.995122 1.504970 1.688588 2.138699 2.534279 2.386040 1.666940 1.689905 1.656239 1.954087 1.996588 1.766733 1.995677 1.288424 2.219745 1.174784 1.356715 1.616112 1.415500 1.295872 1.302669 1.373952 1.741388 1.557832 1.267764 1.629349 1.335726 1.166123 1.189264 1.290466 1.130182 1.623031 1.614587 1.732869 1.252813 1.471154 1.359330 1.188399 1.813049 1.301072 1.665242 1.687443 1.887312 1.460296 1.755965 1.261776 1.111810 1.514854 1.507240 1.665142 1.564934 1.326580 1.440123 1.455220 1.669743 1.659697 1.326038 1.699972 1.408383 1.774594 1.310514 1.278958 1.314018 1.444555 2.020738 1.976233 1.965724 1.735658 2.034515 2.061188 2.493909 2.388817 2.233667 1.645845 2.023455 1.965968 2.009375 2.116545 2.355198 2.155337 1.485636 2.508278 2.349705 1.732446 2.205684 2.292284 2.873722 1.768894 2.235958 1.949533 2.488288 2.328188 2.083584 2.893982 2.418720 2.422822 2.400676 2.367482 2.459209 2.394338 2.616055 2.477203 2.550919 2.508715 2.301390 2.429028 2.592214 2.703834 2.749297 2.673493 2.829566 2.987279 2.959739 2.638904 2.751178 2.887703 2.766264 2.852246 2.899723 2.895599 2.912525 2.919133 2.935253 2.937336 2.687893 2.666566 2.638744 2.760028 2.464731 2.721247 2.614904 2.644906 2.622063 2.905141 2.733703 2.589935 2.784903 2.803726 2.961553 2.753999 2.847893 2.847336 2.678067 2.731303 2.872984 2.821807 3.195380 3.588474 3.462348 3.579652 5.098374 5.081123 5.403594 5.089094 57.410266 57.405865 57.405947 57.405855 57.387041 57.404582 57.402618 57.403135 57.398522 57.382796 57.381939 57.395867 57.399310 57.382902 80.072111 80.072484 105.848710 105.845672 105.840258 105.844758 9.501583248150D+02 PT7765S Tue Nov 7 14:18:58 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N N 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 H -0.210339 -0.267452 -0.424741 -0.312961 -0.099806 -0.486144 -0.349458 -0.571878 0.231405 0.546340 -0.632228 -0.631570 -0.626473 -0.363138 0.045245 0.208021 -0.328671 0.233940 -0.222383 -0.683131 0.218919 0.231966 0.259942 0.241506 0.313001 0.201249 0.222776 0.231656 0.219347 0.229804 0.203907 0.258157 0.308897 0.266361 0.229640 0.229749 0.397960 0.213784 0.233358 0.233442 0.00000 -13.99279 -10.03909 -10.01928 -9.98306 -9.97299 -9.96407 -9.92737 -9.92313 -9.92024 -9.91677 -9.91461 -9.91385 -9.91067 -9.90508 -9.90102 -1.01766 -0.97024 -0.96421 -0.93272 -0.87723 -0.83845 -0.78507 -0.72755 -0.71038 -0.69190 -0.68230 -0.63856 -0.63039 -0.59767 -0.57817 -0.57573 -0.53469 -0.52962 -0.51944 -0.50433 -0.48362 -0.45927 -0.44322 -0.44090 -0.43448 -0.42999 -0.41513 -0.40519 -0.40168 -0.39889 -0.39446 -0.39141 -0.37722 -0.37250 -0.36089 -0.35656 -0.35399 -0.35312 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153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81456 -18.77992 -18.77181 -18.75024 -14.05698 -13.99279 -10.03909 -10.01928 -9.98306 -9.97299 -9.96407 -9.92737 -9.92313 -9.92024 -9.91677 -9.91461 -9.91385 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0.27876 0.50848 0.25927 0.50848 0.25919 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N N 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 H -0.244972 -0.272384 -0.414246 -0.344342 -0.084325 -0.463898 -0.337681 -0.563043 0.210111 0.552339 -0.614103 -0.619881 -0.610693 -0.368931 0.074126 0.198613 -0.326797 0.242665 -0.220125 -0.671603 0.183898 0.261883 0.262535 0.218849 0.312419 0.188792 0.221586 0.231869 0.226738 0.224678 0.187673 0.250164 0.310737 0.265924 0.232610 0.232554 0.387401 0.214290 0.232243 0.232327 0.00000 -3.47584808e-01 -3.11377117e-02 3.09477136e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8835 -0.0791 0.7866 1.1856 -90.7007 -121.8433 -122.5545 -22.6829 -7.3394 -1.3766 20.9988 -10.1438 -10.8550 -22.6829 -7.3394 -1.3766 88.6304 9.0672 13.6563 3.1342 -65.1625 31.6290 26.5684 6.5810 2.0980 -0.2164 -12235.6015 -1449.4909 -207.1930 -320.1652 -194.6687 57.7309 -64.7494 36.6780 -63.8664 -2502.3477 -2441.0525 -276.9375 -28.1511 11.0000 50.1612 0 -954.7075125 4.193E-9 8.398E-6 15.6121129,-7.5416982,-8.0704147,-16.8641444,-5.4566304,-1.0234719 C01 [X(C14H20N2O4)] -0.3475848 -0.0311377 0.3094771 @ -0.000025315 -0.000001325 0.000005583 0.000000324 -0.000006089 0.000005949 -0.000001318 0.000007477 -0.000000249 -0.000004686 0.000003342 -0.000006921 0.000003438 0.000007592 -0.000006805 -0.000008263 0.000005703 -0.000000233 0.000016889 0.000008397 0.000013782 -0.000019124 -0.000030674 0.000019810 0.000017853 0.000009929 -0.000016860 -0.000006261 -0.000010020 0.000013630 0.000008804 -0.000013565 0.000000728 -0.000001407 0.000011085 0.000006172 0.000004085 0.000010502 -0.000007514 0.000010170 -0.000004716 -0.000001745 0.000020433 0.000007394 -0.000004712 -0.000023611 -0.000015561 -0.000008159 -0.000004634 -0.000003811 0.000002539 -0.000012741 -0.000005552 0.000011115 0.000001447 0.000001082 -0.000012525 -0.000003506 0.000002671 0.000002677 -0.000006094 -0.000002900 -0.000003761 -0.000004469 0.000001802 -0.000002680 0.000003809 0.000008023 -0.000010263 0.000006692 0.000000185 -0.000010883 -0.000000209 0.000000351 -0.000001589 -0.000001297 -0.000000229 0.000002241 0.000003376 0.000000917 0.000001555 -0.000003162 -0.000007541 0.000001455 -0.000001020 0.000003341 -0.000001649 0.000001849 -0.000000775 -0.000003767 0.000001527 -0.000000835 -0.000006594 -0.000001560 -0.000002680 -0.000003875 0.000003062 0.000001740 0.000002798 -0.000000735 -0.000000357 0.000001251 -0.000000386 -0.000000206 0.000004087 0.000000895 0.000000809 0.000004216 0.000022072 0.000014190 -0.000001649 0.000000951 0.000000069 0.000005634 0.000000619 0.000000575 0.000003944 0.000001500 -0.000000339 0.000003264 260.1607999999998 AuxInfo=1/0/N:20,11,12,19,14,17,8,7,13,10,15,16,9,18,6,5,3,1,4,2/E:(2,3)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:40O1OOO1NNCCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s6s8;s6;s5;s5;s10;s10;;s3s13s15;s14s15;s2s4s15;s2;s19;s7;s7;s8;s8;s6;s11;s11;s11;s12;s12;s12;s13;s14;s17;s19;s19;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000202645 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H20N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.1607999999998 0 1 AuxInfo=1/0/N:20,11,12,19,14,17,8,7,13,10,15,16,9,18,6,5,3,1,4,2/E:(2,3)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:40O1OOO1NNCCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s6s8;s6;s5;s5;s10;s10;;s3s13s15;s14s15;s2s4s15;s2;s19;s7;s7;s8;s8;s6;s11;s11;s11;s12;s12;s12;s13;s14;s17;s19;s19;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-532.inp" -scrdir="/scratch/" chk=000202645-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 000202645 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 16 16 16 16 14 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000267 0.000046 0.095874 0.027207 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.487566e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1459.5421492911 240 560 240 75 75 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.1607999999998 AuxInfo=1/0/N:20,11,12,19,14,17,8,7,13,10,15,16,9,18,6,5,3,1,4,2/E:(2,3)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:40O1OOO1NNCCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s6s8;s6;s5;s5;s10;s10;;s3s13s15;s14s15;s2s4s15;s2;s19;s7;s7;s8;s8;s6;s11;s11;s11;s12;s12;s12;s13;s14;s17;s19;s19;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.052438 0.000000 6.686531 4.249271 0.000000 7.772684 2.326717 2.584463 0.000000 4.258347 11.115049 9.662492 11.401856 0.000000 2.350198 6.472523 4.806316 6.479627 4.942725 0.000000 2.901083 9.716215 8.482927 10.085864 1.480301 3.725066 0.000000 2.457920 8.774791 7.198256 8.937447 2.509676 2.462205 1.543449 0.000000 1.264763 7.294689 6.155182 7.629740 3.843246 1.401957 2.542870 1.534114 0.000000 2.998862 5.071963 3.694185 5.103066 6.304839 1.419244 5.013649 3.845731 2.549037 0.000000 5.043726 12.040687 10.922609 12.519628 1.478554 6.156806 2.450190 3.810451 4.931551 7.447894 0.000000 5.252069 11.739704 9.789774 11.759140 1.477354 5.354868 2.472158 3.083368 4.551843 6.760064 2.445012 0.000000 4.388612 4.865676 2.391843 4.268994 7.309977 2.415741 6.110016 4.833071 3.767693 1.415179 8.550692 7.546258 0.000000 2.915496 4.223716 4.232155 4.886264 6.895432 2.500023 5.513226 4.586940 3.080597 1.429849 7.853547 7.581456 2.468805 0.000000 5.357243 2.401102 2.467776 2.419771 9.106587 4.259653 7.761089 6.673934 5.289430 2.841647 10.172208 9.587042 2.464611 2.467187 0.000000 5.395183 3.716292 1.379256 2.859846 8.654547 3.720469 7.402305 6.175763 4.988704 2.452341 9.849194 8.937454 1.410067 2.853482 1.439505 0.000000 4.268193 2.823953 3.740317 3.714019 8.293427 3.755492 6.903554 5.968892 4.475001 2.435947 9.237910 8.952557 2.820847 1.399767 1.422016 2.461112 0.000000 6.736131 1.381188 2.872772 1.283145 10.563851 5.722728 9.206340 8.137506 6.741180 4.305593 11.607536 11.045635 3.788362 3.820783 1.464520 2.494113 2.536576 0.000000 8.539905 1.498265 5.168319 2.730773 12.612501 7.944898 11.210708 10.267738 8.791907 6.535158 13.531019 13.225049 6.205193 5.721976 3.772837 4.941170 4.322217 2.447312 0.000000 8.940186 2.423347 6.551966 4.221535 13.139572 8.725884 11.719627 10.908282 9.388559 7.364403 13.933559 13.882752 7.277803 6.325451 4.815536 6.135532 4.975067 3.710374 1.524296 0.000000 3.225859 9.674162 8.430507 10.016682 2.168097 3.885740 1.121400 2.190026 2.883027 5.085234 2.848860 2.737854 6.123639 5.582123 7.740293 7.378229 6.921248 9.158535 11.149035 11.667642 0.000000 2.484213 9.506692 8.757748 10.123978 2.109226 3.996336 1.104162 2.147043 2.631573 5.127627 2.575679 3.405525 6.374968 5.346445 7.733795 7.572950 6.716915 9.144739 10.993561 11.369517 1.789134 0.000000 2.917846 9.167087 7.589865 9.330162 2.622282 3.006611 2.150114 1.108508 2.155551 4.321852 3.929249 3.282086 5.269067 5.032593 7.090284 6.592379 6.389248 8.538482 10.651048 11.280696 3.081017 2.534933 0.000000 3.329247 9.006338 6.922610 8.895416 2.888916 2.544028 2.205767 1.106851 2.187874 3.949003 4.297706 2.902330 4.659635 4.956597 6.769926 6.058326 6.272758 8.225106 10.476646 11.244740 2.508861 3.081051 1.784435 0.000000 3.220251 7.087702 4.779797 6.778881 4.921867 1.023085 3.894967 2.511568 2.061403 2.072974 6.259017 5.059312 2.518079 3.381401 4.757187 3.925791 4.508865 6.186692 8.520071 9.419040 4.038745 4.409262 3.012518 2.160790 0.000000 5.379127 12.219928 11.147984 12.712711 2.181653 6.478764 2.804907 4.292655 5.300845 7.723541 1.119810 2.788091 8.810895 8.102418 10.387898 10.082290 9.457267 11.802788 13.695466 14.082430 2.752243 2.979157 4.655331 4.672324 6.589689 0.000000 6.025254 13.036218 11.777048 13.457638 2.121469 7.028769 3.401949 4.601878 5.845553 8.361356 1.104844 2.673762 9.415427 8.828637 11.125514 10.744626 10.221845 12.571574 14.530709 14.952022 3.852179 3.589828 4.544786 4.990113 7.042369 1.798599 0.000000 4.737688 11.770269 11.019312 12.436505 2.121975 6.221252 2.670874 4.004216 4.885434 7.419087 1.104111 3.398092 8.629310 7.639307 10.043177 9.864267 8.999361 11.449922 13.249022 13.546340 3.203863 2.317684 4.032252 4.724759 6.485200 1.799917 1.787556 0.000000 5.156703 11.280641 9.036844 11.126121 2.131832 4.816209 2.745429 2.755844 4.245409 6.223907 3.402713 1.103867 6.866229 7.195901 9.040934 8.273997 8.534126 10.492719 12.752063 13.504273 3.084031 3.767829 2.881519 2.275665 4.356371 3.823699 3.652076 4.231099 0.000000 6.208749 12.777756 10.769363 12.780998 2.118225 6.365116 3.417119 4.045070 5.547539 7.780377 2.646503 1.104421 8.545349 8.605265 10.617290 9.945816 9.983033 12.078618 14.265477 14.919023 3.759031 4.216959 4.033574 3.887948 6.036032 3.072879 2.395703 3.646080 1.781049 0.000000 5.555670 11.848031 9.882517 11.843291 2.177010 5.601001 2.798415 3.561411 4.874499 6.951122 2.806256 1.120915 7.695226 7.768800 9.712530 9.057955 9.106130 11.149380 13.316916 13.981075 2.593040 3.759547 4.041977 3.252263 5.300305 2.687153 3.146721 3.819849 1.801084 1.800152 0.000000 4.916630 5.824793 2.583037 4.902880 7.221670 2.654181 6.159349 4.810402 4.052439 2.198084 8.550595 7.252788 1.095559 3.472177 3.445411 2.152304 3.916170 4.645397 7.091442 8.247835 6.169584 6.597819 5.220324 4.403024 2.306731 8.820350 9.342911 8.756922 6.464406 8.209246 7.394248 0.000000 2.198574 4.883971 5.321554 5.855791 6.411320 2.743428 5.014691 4.312459 2.787622 2.183083 7.223669 7.271437 3.449751 1.089899 3.460913 3.943183 2.179582 4.713411 6.360690 6.745906 5.132473 4.658933 4.741176 4.898111 3.748456 7.476191 8.220180 6.893550 7.026091 8.273851 7.484397 4.368420 0.000000 4.716430 2.465517 4.624963 4.027887 8.903677 4.656132 7.494438 6.696352 5.167699 3.432857 9.729913 9.678977 3.914603 2.163895 2.165008 3.445482 1.093866 2.748325 3.890916 4.238779 7.512237 7.167028 7.095971 7.115144 5.488080 9.930476 10.735384 9.386968 9.343204 10.703219 9.830964 5.009799 2.517863 0.000000 8.999066 2.120263 5.134224 2.661799 12.968636 8.260406 11.551562 10.625954 9.177253 6.852393 13.900652 13.494522 6.395980 6.156328 4.071436 5.085014 4.783093 2.700045 1.104630 2.201704 11.394691 11.404165 11.093449 10.747693 8.769871 13.995449 14.915303 13.683190 13.012208 14.555842 13.505304 7.208857 6.858308 4.473254 0.000000 9.002218 2.120479 5.143365 2.671409 13.021051 8.265452 11.664084 10.617006 9.178743 6.856878 14.006063 13.606592 6.402507 6.158120 4.075574 5.091944 4.783945 2.705349 1.104652 2.201344 11.678555 11.476194 10.912523 10.797689 8.775699 14.240712 14.970101 13.734259 13.066855 14.620976 13.762989 7.216508 6.858839 4.470847 1.789992 0.000000 7.334964 3.663561 1.023969 1.667702 10.541900 5.631877 9.315867 8.066717 6.930961 4.402176 11.763859 10.730358 3.234623 4.666464 2.467533 1.950546 3.877992 2.305696 4.365818 5.818357 9.250382 9.518369 8.456307 7.856179 5.707750 11.975499 12.645806 11.806979 10.005892 11.723377 10.813748 3.578501 5.742832 4.580222 4.269481 4.278950 0.000000 10.045355 3.395726 7.330278 4.857998 14.242054 9.794713 12.820872 12.001252 10.484583 8.419792 15.036658 14.973625 8.257065 7.415630 5.794127 7.052996 6.053303 4.573984 2.162080 1.105200 12.757454 12.473463 12.370034 12.319200 10.462060 15.177251 16.056612 14.646935 14.583385 16.012233 15.062273 9.191248 7.850813 5.341944 2.549423 2.550291 6.512623 0.000000 8.657588 2.677047 6.813206 4.645694 12.845168 8.603359 11.397566 10.706940 9.178945 7.286621 13.560340 13.609620 7.323714 6.172733 4.916075 6.275460 4.889763 3.985590 2.178489 1.103243 11.268552 11.018743 11.159577 11.068107 9.343494 13.634773 14.606365 13.164278 13.302768 14.661606 13.642498 8.325663 6.496282 4.069543 2.550256 3.115132 6.157307 1.790483 0.000000 8.664034 2.679172 6.821271 4.651779 12.901122 8.610895 11.514661 10.700953 9.183387 7.293436 13.671539 13.723645 7.331531 6.177450 4.921601 6.282864 4.893423 3.990649 2.178811 1.103291 11.558578 11.096465 10.982587 11.119392 9.351462 13.889594 14.665452 13.220588 13.358984 14.729166 13.900535 8.334218 6.500039 4.070121 3.115643 2.548904 6.164710 1.790349 1.790671 0.000000 C14H20N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.1607999999998 AuxInfo=1/0/N:20,11,12,19,14,17,8,7,13,10,15,16,9,18,6,5,3,1,4,2/E:(2,3)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:40O1OOO1NNCCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s6s8;s6;s5;s5;s10;s10;;s3s13s15;s14s15;s2s4s15;s2;s19;s7;s7;s8;s8;s6;s11;s11;s11;s12;s12;s12;s13;s14;s17;s19;s19;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9616063 0.0940911 0.0863452 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= 12880 NPrTT= 65460 LenC2= 9833 LenP2D= 30759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.93D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 222 222 222 222 222 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -954.275953416115 -954.403837701900 -0.127884285785 -954.496887430803 -0.093049728903 -953.868702423995 0.628185006808 -954.660226302461 -0.791523878466 -954.703574171826 -0.043347869365 -954.706941428499 -0.003367256673 -954.707392627183 -0.000451198684 -954.707411776807 -0.000019149624 -954.707420446762 -0.000008669956 -954.707497263186 -0.000076816424 -954.707499305776 -0.000002042590 -954.707498763703 0.000000542073 -954.707499427912 -0.000000664209 -954.707499444953 -0.000000017040 -954.707499445764 -0.000000000811 -954.707499445791 -0.000000000027 -954.707499445849 -0.000000000058 -954.707499446 18 9.501583264846e+02 -5.148093291355e+03 1.783685316134e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194710 IEndB= 194710 NGot= 402653184 MDV= 402532955 LenX= 402532955 LenY= 402474914 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652540 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 6.39D+02 1.51D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.87D+02 2.16D+00. 120 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 6.44D-01 6.10D-02. 120 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 3.55D-04 1.61D-03. 75 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 4.44D-08 2.07D-05. 11 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 4.09D-12 3.21D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 1.65D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 568 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.971 1.995 184.024 5.944 1.599 103.292 490.467 32.384 393.447 17.647 8.151 164.967 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3088.400S Tue Nov 7 14:31:59 2017 -18.81456 -18.77992 -18.77181 -18.75023 -14.05698 -13.99279 -10.03909 -10.01927 -9.98306 -9.97299 -9.96407 -9.92738 -9.92314 -9.92024 -9.91677 -9.91461 -9.91384 -9.91067 -9.90508 -9.90102 -1.01767 -0.97024 -0.96421 -0.93272 -0.87723 -0.83845 -0.78507 -0.72756 -0.71038 -0.69190 -0.68230 -0.63855 -0.63040 -0.59767 -0.57817 -0.57573 -0.53469 -0.52962 -0.51944 -0.50433 -0.48362 -0.45927 -0.44322 -0.44090 -0.43448 -0.42999 -0.41513 -0.40519 -0.40167 -0.39889 -0.39446 -0.39141 -0.37722 -0.37250 -0.36089 -0.35656 -0.35399 -0.35312 -0.34639 -0.34217 -0.33002 -0.32510 -0.32266 -0.31912 -0.30995 -0.30745 -0.30213 -0.29928 -0.27309 -0.26440 -0.24088 -0.21609 -0.21504 -0.20365 -0.16419 -0.09138 -0.04077 -0.03549 0.01362 0.03467 0.04504 0.06986 0.08105 0.08467 0.09649 0.09973 0.10561 0.10966 0.11167 0.11807 0.12336 0.13496 0.14011 0.14489 0.14762 0.15532 0.15822 0.16149 0.16211 0.16807 0.17418 0.17725 0.18059 0.18404 0.18964 0.19177 0.20265 0.20592 0.21143 0.22467 0.23145 0.23526 0.23859 0.23970 0.24838 0.25873 0.26276 0.26361 0.26609 0.27117 0.28069 0.28173 0.28375 0.29309 0.29999 0.30729 0.31563 0.32398 0.32509 0.33242 0.34282 0.34972 0.35307 0.35663 0.36031 0.36353 0.37279 0.37858 0.38215 0.39240 0.39690 0.40957 0.41311 0.41523 0.42511 0.42702 0.43992 0.45047 0.45234 0.47308 0.47923 0.49563 0.50257 0.51133 0.52080 0.52607 0.54675 0.55187 0.58620 0.60972 0.62153 0.62812 0.67084 0.67602 0.68586 0.69768 0.70449 0.71623 0.73123 0.74562 0.77262 0.79291 0.80334 0.82053 0.82853 0.83063 0.84203 0.84700 0.85940 0.89079 0.90942 0.91896 0.93776 0.94275 0.95158 0.96495 0.97621 0.98404 1.00190 1.00353 1.00866 1.01640 1.04057 1.05167 1.05971 1.06460 1.07272 1.07509 1.07614 1.09772 1.10529 1.12901 1.14475 1.17085 1.17888 1.19290 1.21473 1.25040 1.26558 1.27501 1.31730 1.33533 1.37744 1.41778 1.45795 1.49386 1.65087 1.71209 1.75176 1.76214 22.26369 22.42712 22.48668 22.49489 22.52690 22.55772 22.57589 22.59050 22.59273 22.61322 22.65385 22.67212 22.71719 22.77376 31.48737 31.52213 41.50486 41.54413 41.54736 41.55084 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N N 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 H -0.245049 -0.272394 -0.414236 -0.344314 -0.084273 -0.463879 -0.337860 -0.563118 0.210257 0.552458 -0.614152 -0.619733 -0.610729 -0.369041 0.074206 0.198525 -0.326769 0.242557 -0.220128 -0.671545 0.183931 0.261927 0.262576 0.218862 0.312418 0.188802 0.221594 0.231876 0.226702 0.224646 0.187626 0.250191 0.310738 0.265939 0.232613 0.232557 0.387407 0.214282 0.232226 0.232305 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 O O O O N N C C C C C C C C C C C C C C -0.245049 -0.272394 -0.026830 -0.344314 -0.084273 -0.151461 0.107998 -0.081680 0.210257 0.552458 0.028120 0.019241 -0.360538 -0.058303 0.074206 0.198525 -0.060830 0.242557 0.245042 0.007268 0.00000 -3.48160170e-01 -7.93669928e-03 3.10211510e-01 3.22971307e+02 1.99456832e+00 1.84023594e+02 5.94423477e+00 1.59875330e+00 1.03292495e+02 -5.9260 -1.8493 -0.0007 0.0009 0.0012 4.8960 15.7612 25.1033 36.6895 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7502 25.0427 36.6809 41.8477 57.2664 73.0903 83.9094 103.9167 113.1981 124.6490 156.2447 165.2931 182.1819 227.5993 236.4048 241.7640 250.0362 263.2696 280.9488 303.0527 313.6393 325.4473 341.0867 390.3292 425.0551 447.8583 454.1773 466.4244 511.5912 568.4600 575.5745 615.4563 637.7937 674.2096 685.0701 700.7484 749.2252 771.9759 790.3638 797.5179 798.7038 833.0938 837.6385 854.0941 864.8594 875.6320 915.2685 973.9901 994.7080 1017.5268 1024.8351 1032.8910 1039.8499 1067.7620 1074.5417 1091.9161 1113.2489 1128.8552 1135.6529 1141.9400 1150.4146 1175.2872 1202.9167 1216.7480 1232.0012 1251.0265 1268.3286 1275.4332 1293.9347 1307.1585 1324.8202 1342.4476 1368.7472 1375.9806 1391.5389 1404.1131 1419.9018 1431.2378 1442.4278 1445.1377 1462.7766 1463.8281 1468.1092 1472.7551 1476.7760 1479.9465 1485.6727 1486.6142 1492.7482 1494.3827 1563.5812 1585.6680 1628.4310 1655.6190 2841.9142 2846.2769 2866.6069 2972.9146 2981.5013 2997.6374 3014.6950 3022.4327 3026.2784 3037.4164 3058.8364 3074.1080 3079.9883 3083.8106 3094.3434 3110.1414 3144.1613 3166.8739 3208.0340 3524.4149 4.4579 2.8149 2.6638 3.9294 5.0078 3.9636 3.4363 2.8580 3.1003 4.3840 3.8667 3.7465 4.4760 1.1758 2.3514 1.2529 1.7106 3.2951 4.1188 5.9359 4.8327 4.1567 2.4216 4.9814 2.9779 3.3927 2.9005 3.4939 5.1105 6.4220 3.8944 3.3898 4.9536 1.9424 2.3010 5.9445 3.4400 2.6036 4.0709 2.7661 1.1108 3.5532 3.4117 1.4920 1.2849 1.3821 5.3443 3.8388 1.3108 2.3146 2.4450 1.4896 1.9312 5.4290 2.4266 1.3993 2.2313 1.3791 1.4611 1.6662 1.7653 1.7502 1.6506 1.6724 1.8585 1.1325 2.6811 2.1453 1.3977 2.3042 1.6681 1.6658 2.0463 1.4575 3.3261 1.3844 1.1408 4.4246 1.1491 1.1077 1.0498 1.0399 1.0648 1.0658 1.0514 1.0822 1.1743 1.0605 2.0266 2.6649 4.9701 4.2899 4.4383 5.1789 1.0684 1.0580 1.0583 1.0691 1.0584 1.0359 1.0582 1.0728 1.0721 1.0952 1.0932 1.1066 1.1009 1.1007 1.0985 1.1030 1.0921 1.0907 1.0953 1.0764 0.0007 0.0010 0.0021 0.0041 0.0097 0.0125 0.0143 0.0182 0.0234 0.0401 0.0556 0.0603 0.0875 0.0359 0.0774 0.0431 0.0630 0.1346 0.1915 0.3212 0.2801 0.2594 0.1660 0.4472 0.3170 0.4009 0.3525 0.4478 0.7881 1.2227 0.7601 0.7565 1.1872 0.5202 0.6363 1.7198 1.1377 0.9142 1.4983 1.0366 0.4175 1.4530 1.4104 0.6413 0.5662 0.6244 2.6378 2.1456 0.7642 1.4120 1.5130 0.9363 1.2303 3.6469 1.6508 0.9829 1.6293 1.0354 1.1102 1.2801 1.3765 1.4243 1.4072 1.4588 1.6620 1.0443 2.5411 2.0561 1.3788 2.3196 1.7250 1.7687 2.2587 1.6259 3.7947 1.6081 1.3551 5.3401 1.4086 1.3630 1.3235 1.3128 1.3522 1.3620 1.3509 1.3966 1.5271 1.3809 2.6607 3.5064 7.1591 6.3551 6.9343 8.3638 5.0839 5.0502 5.1241 5.5670 5.5433 5.4845 5.6662 5.7743 5.7852 5.9533 6.0265 6.1616 6.1533 6.1671 6.1968 6.2862 6.3609 6.4447 6.6416 7.8775 0.2066 1.4600 0.2103 0.2789 0.9773 8.2298 2.0210 0.3356 0.7667 2.3832 2.2287 8.2897 1.5903 0.7460 0.7441 2.0868 0.3909 2.4876 5.5130 3.8894 6.6874 3.0150 8.3066 35.1935 7.4820 1.8796 7.4466 0.0609 9.4906 2.9038 4.6659 8.2514 5.4194 63.3535 0.7836 16.1686 0.2259 0.6236 3.9345 2.5837 3.6346 17.7774 12.2519 0.7569 240.1209 0.0225 14.9738 8.2055 1.2490 19.3585 83.1769 6.4406 44.3648 189.4017 142.9115 17.8713 2.5869 5.2648 5.7937 81.1906 67.2884 30.1279 167.4910 11.2101 123.3570 0.0100 11.0392 501.2439 45.7395 14.9659 22.8675 474.8406 208.9636 149.4809 43.5035 29.3429 2.8292 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