Gaussian 09 GINC-KIMIK2029 CBGUSER 000133152 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.15009999999984 0 1 AuxInfo=1/0/N:12,16,8,13,14,17,18,9,19,11,10,15,7,6,5,4,2,1,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1/rA:33O1O1O1ONNCCC3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s5s7;s2s6s7;s8;s9;s9;s3s5s6;s5;s13;s14;s4s17s18;s8;s8;s12;s12;s12;s6;s13;s14;s16;s16;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3058.inp" -scrdir="/scratch/" chk=000133152.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000133152 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 16 16 16 16 14 14 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 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 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 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 (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 1 2 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 12 12 12 13 13 14 14 16 16 16 17 17 18 18 10 11 15 19 33 10 15 16 11 15 25 8 9 10 11 12 20 21 13 14 22 23 24 17 26 18 27 28 29 30 19 31 19 32 1.2336 1.2307 1.2338 1.3611 0.9727 1.405 1.4062 1.4586 1.3834 1.3906 1.0163 1.5491 1.5461 1.538 1.5304 1.5134 1.0969 1.0982 1.3889 1.3889 1.0937 1.0925 1.0964 1.3949 1.0855 1.3948 1.0837 1.0944 1.0936 1.0938 1.3947 1.0868 1.395 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 10 10 15 11 11 15 8 8 8 9 9 10 7 7 7 12 12 20 7 7 13 1 1 5 2 2 6 8 8 8 22 22 23 9 9 17 9 9 18 3 3 5 5 5 5 28 28 29 13 13 19 14 14 19 4 4 17 4 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 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 33 15 16 16 15 25 25 9 10 11 10 11 11 12 20 21 20 21 21 13 14 14 5 7 7 6 7 7 22 23 24 23 24 24 17 26 26 18 27 27 5 6 6 28 29 30 29 30 30 19 31 31 19 32 32 17 18 18 108.9021 125.0659 117.5336 117.1616 127.4975 116.2946 115.9636 108.4933 106.8367 108.2034 111.8631 109.0554 112.2393 111.0839 111.8615 110.895 107.6999 109.1376 105.9685 119.5958 119.5406 120.8636 123.482 121.498 114.9362 122.0301 123.4149 114.4922 112.8881 113.8837 108.9776 107.9839 106.5198 106.124 119.5698 122.0183 118.4099 119.5652 123.6005 116.8335 124.1234 120.7308 115.0796 108.0763 111.107 110.5329 109.1159 108.7978 109.1636 119.9998 119.2922 120.7079 120.001 119.7021 120.2969 119.9762 120.0232 120.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 15 15 16 16 10 10 16 16 10 10 10 15 15 15 15 15 25 25 11 11 25 25 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 7 20 20 20 21 21 21 7 7 14 14 7 7 13 13 9 9 26 26 9 9 27 27 13 13 31 31 14 14 32 32 4 4 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 10 10 10 10 15 15 15 15 16 16 16 16 16 16 11 11 11 11 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 17 18 1 7 1 7 3 6 3 6 28 29 30 28 29 30 2 7 2 7 3 5 3 5 12 20 21 12 20 21 12 20 21 13 14 13 14 13 14 1 5 1 5 1 5 2 6 2 6 2 6 22 23 24 22 23 24 22 23 24 17 26 17 26 18 27 18 27 19 31 19 31 19 32 19 32 4 18 4 18 4 17 4 17 0.0234 179.9896 165.1283 -18.1609 -9.0788 167.632 -179.4978 -2.4474 -5.2712 171.7793 92.6912 -26.9948 -148.3486 -81.9811 158.3329 36.9791 -166.8323 15.9558 7.2195 -169.9924 -179.126 3.7145 6.8052 -170.3542 -178.6534 60.9634 -57.1009 -57.8918 -178.2751 63.6607 63.1574 -57.2258 -175.2901 -57.651 122.3205 -175.2505 4.7209 59.9962 -120.0324 -29.1059 154.1115 89.482 -87.3006 -147.5532 35.6642 30.7258 -152.106 -87.1041 90.0641 148.3631 -34.4687 -58.2544 65.3503 -176.3907 64.5624 -171.8329 -53.5739 179.171 -57.2242 61.0348 179.9811 -0.5325 0.01 179.4964 -179.9748 -0.295 -0.0038 179.6761 -0.0051 179.8703 -179.51 0.3654 -0.0074 179.9393 -179.7086 0.2382 179.9602 -0.006 0.0866 -179.8796 -179.9539 0.0123 0.0997 -179.9341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9301 LenP2D= 30909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.74D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00174 0.00279 0.00451 0.00534 0.01264 0.01460 0.01560 0.01668 0.01863 0.02123 0.02135 0.02149 0.02157 0.02174 0.02179 0.02189 0.02291 0.02347 0.02828 0.03404 0.03760 0.04055 0.04849 0.05495 0.05639 0.05849 0.07318 0.07640 0.07766 0.08073 0.08475 0.12024 0.14555 0.15072 0.15392 0.15658 0.15761 0.15894 0.16004 0.16030 0.16040 0.16178 0.16352 0.16730 0.17052 0.18398 0.21009 0.21617 0.22153 0.22906 0.23075 0.24031 0.24741 0.24936 0.25199 0.26266 0.27024 0.28718 0.29381 0.30022 0.31921 0.32897 0.33837 0.34062 0.34188 0.34361 0.34411 0.34622 0.34697 0.35060 0.35197 0.35275 0.35569 0.36021 0.37094 0.39244 0.40523 0.42845 0.44129 0.44406 0.45009 0.45504 0.46535 0.47002 0.48006 0.49136 0.50986 0.52770 0.54517 0.82110 0.88543 0.89904 RFO step: Lambda=-6.86917972D-08. 1 2 0.00086036 0.00000048 0.00000048 0.00000042 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 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 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 2.38076 2.37798 2.37573 2.65217 1.86971 2.67336 2.66899 2.80322 2.65056 2.66213 1.93778 2.95293 2.95965 2.92283 2.90182 2.91462 2.08686 2.08566 2.67656 2.68700 2.08774 2.08766 2.08743 2.66760 2.06758 2.65717 2.06944 2.08305 2.08099 2.07661 2.67210 2.07430 2.67188 2.06695 1.93914 2.16730 2.05197 2.06125 2.23410 2.04271 2.00539 1.90663 1.92080 1.91470 1.86137 1.89509 1.96375 1.99901 1.86494 1.87229 1.92145 1.91852 1.88338 2.13054 2.08356 2.06725 2.08666 2.13065 2.06301 2.09504 2.16179 2.02494 1.94793 1.94592 1.91629 1.90352 1.87308 1.87422 2.10976 2.10633 2.06684 2.11357 2.09175 2.07786 2.15788 2.11491 2.00964 1.92258 1.90890 1.88295 1.89360 1.92386 1.93207 2.09147 2.08850 2.10319 2.08993 2.11599 2.07727 2.14939 2.03945 2.09434 -0.00054 -3.13926 2.95727 -0.26399 -0.10429 2.95763 -3.12690 -0.02682 -0.06574 3.03435 1.12725 -0.95250 -3.05519 -1.93929 2.26415 0.16145 -3.01909 0.17749 0.07199 -3.01462 -3.10912 0.07286 0.08207 -3.01913 -3.12644 1.02401 -0.99206 -1.08837 3.06208 1.04601 1.08130 -1.05143 -3.06750 -1.81165 1.26397 2.39613 -0.81143 0.27594 -2.93163 -0.60157 2.62181 1.46457 -1.59523 -2.74263 0.48076 0.62273 -2.57619 -1.45980 1.62447 2.76722 -0.43170 -1.07178 1.06178 3.13667 1.02991 -3.11971 -1.04483 3.10235 -1.04728 1.02761 3.08756 -0.02950 0.01134 -3.10571 -3.08754 0.05389 -0.00952 3.13191 -0.00512 -3.13949 3.11248 -0.02189 0.00144 -3.14151 -3.13999 0.00025 3.14134 -0.00321 -0.00754 3.13110 -3.13934 0.00502 0.00357 -3.13525 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00010 -0.00009 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 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 0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 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 0.00003 0.00001 0.00000 0.00002 0.00000 0.00005 -0.00007 0.00001 -0.00002 0.00001 0.00000 -0.00007 0.00008 -0.00001 0.00005 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00004 -0.00003 -0.00005 0.00003 0.00001 0.00002 0.00015 0.00011 -0.00011 -0.00002 -0.00015 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00004 0.00009 -0.00010 -0.00003 0.00000 0.00006 -0.00007 0.00000 0.00001 -0.00002 -0.00004 -0.00001 -0.00003 0.00002 0.00001 0.00005 -0.00001 0.00003 -0.00002 0.00002 -0.00005 0.00003 -0.00002 0.00002 -0.00001 0.00001 -0.00006 -0.00004 -0.00004 0.00008 0.00006 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00004 -0.00012 -0.00035 -0.00014 -0.00036 0.00024 -0.00003 0.00026 -0.00001 0.00128 0.00136 0.00135 0.00126 0.00135 0.00134 0.00018 0.00031 -0.00002 0.00011 -0.00022 0.00005 -0.00003 0.00024 0.00033 0.00032 0.00036 0.00030 0.00028 0.00033 0.00028 0.00027 0.00031 0.00092 0.00039 0.00080 0.00026 0.00105 0.00052 0.00054 0.00078 0.00059 0.00082 0.00040 0.00064 -0.00065 -0.00078 -0.00072 -0.00086 -0.00048 -0.00062 0.00010 0.00009 0.00013 0.00013 0.00012 0.00017 0.00009 0.00008 0.00013 -0.00043 -0.00045 0.00010 0.00008 0.00043 0.00029 -0.00008 -0.00022 -0.00008 -0.00003 -0.00006 0.00000 0.00004 0.00000 0.00017 0.00014 0.00001 0.00004 -0.00004 -0.00002 0.00001 -0.00001 0.00005 0.00002 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00006 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00005 0.00000 0.00006 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00003 -0.00002 0.00001 -0.00004 -0.00005 0.00001 0.00004 -0.00002 0.00001 -0.00004 0.00001 0.00003 0.00003 0.00013 -0.00017 -0.00001 0.00004 -0.00004 -0.00010 0.00005 0.00013 -0.00010 0.00000 0.00000 0.00012 0.00005 0.00003 -0.00004 -0.00012 -0.00004 0.00002 -0.00002 0.00000 0.00003 -0.00004 0.00000 -0.00009 0.00004 0.00005 0.00003 0.00004 -0.00004 0.00000 -0.00004 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00007 0.00005 0.00014 0.00002 -0.00006 -0.00008 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00007 0.00022 0.00018 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-0.00003 -0.00008 0.00020 0.00024 -0.00021 -0.00002 -0.00015 0.00013 0.00007 0.00001 -0.00005 -0.00009 -0.00008 0.00011 -0.00012 -0.00002 0.00003 0.00002 -0.00007 -0.00009 0.00005 0.00003 -0.00001 0.00004 -0.00006 0.00003 -0.00004 0.00005 -0.00003 0.00004 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00006 -0.00001 0.00010 -0.00002 0.00002 -0.00002 0.00003 -0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00015 -0.00041 0.00008 -0.00019 0.00040 0.00023 0.00019 0.00001 -0.00012 -0.00004 -0.00007 0.00009 0.00016 0.00013 0.00026 0.00036 -0.00017 -0.00007 -0.00038 -0.00021 0.00004 0.00021 0.00034 0.00027 0.00032 0.00015 0.00008 0.00013 0.00027 0.00020 0.00025 0.00128 0.00068 0.00121 0.00060 0.00151 0.00091 0.00055 0.00083 0.00045 0.00073 0.00021 0.00048 -0.00068 -0.00079 -0.00071 -0.00083 -0.00035 -0.00047 0.00059 0.00064 0.00068 0.00073 0.00079 0.00083 0.00055 0.00060 0.00064 -0.00060 -0.00067 0.00001 -0.00006 0.00052 0.00054 -0.00006 -0.00004 0.00001 -0.00001 0.00008 0.00005 0.00009 0.00006 0.00007 0.00004 0.00000 0.00002 0.00002 0.00005 -0.00005 -0.00007 -0.00002 -0.00004 2.38079 2.37801 2.37571 2.65219 1.86970 2.67347 2.66891 2.80326 2.65054 2.66214 1.93778 2.95285 2.95978 2.92282 2.90192 2.91460 2.08689 2.08566 2.67658 2.68700 2.08774 2.08765 2.08745 2.66764 2.06756 2.65717 2.06940 2.08301 2.08100 2.07663 2.67205 2.07430 2.67181 2.06696 1.93915 2.16733 2.05213 2.06105 2.23404 2.04278 2.00536 1.90655 1.92100 1.91494 1.86116 1.89507 1.96360 1.99914 1.86501 1.87230 1.92140 1.91843 1.88330 2.13065 2.08344 2.06723 2.08669 2.13067 2.06294 2.09495 2.16184 2.02497 1.94791 1.94596 1.91623 1.90355 1.87304 1.87427 2.10972 2.10637 2.06683 2.11359 2.09173 2.07787 2.15786 2.11492 2.00964 1.92252 1.90889 1.88305 1.89358 1.92388 1.93205 2.09150 2.08847 2.10319 2.08994 2.11597 2.07728 2.14939 2.03945 2.09434 -0.00056 -3.13931 2.95712 -0.26441 -0.10421 2.95745 -3.12650 -0.02659 -0.06555 3.03436 1.12713 -0.95254 -3.05527 -1.93921 2.26430 0.16158 -3.01884 0.17785 0.07181 -3.01469 -3.10950 0.07266 0.08212 -3.01892 -3.12610 1.02428 -0.99174 -1.08822 3.06216 1.04615 1.08157 -1.05123 -3.06725 -1.81037 1.26465 2.39734 -0.81083 0.27745 -2.93072 -0.60101 2.62265 1.46502 -1.59451 -2.74242 0.48124 0.62206 -2.57698 -1.46051 1.62364 2.76686 -0.43217 -1.07119 1.06242 3.13736 1.03064 -3.11893 -1.04399 3.10289 -1.04668 1.02826 3.08696 -0.03016 0.01135 -3.10577 -3.08702 0.05443 -0.00958 3.13187 -0.00511 -3.13950 3.11256 -0.02184 0.00153 -3.14145 -3.13992 0.00029 3.14134 -0.00319 -0.00751 3.13115 -3.13940 0.00495 0.00355 -3.13528 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000016 0.003137 0.000860 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.717181e-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 1 2 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 12 12 12 13 13 14 14 16 16 16 17 17 18 18 10 11 15 19 33 10 15 16 11 15 25 8 9 10 11 12 20 21 13 14 22 23 24 17 26 18 27 28 29 30 19 31 19 32 1.2598 1.2584 1.2572 1.4035 0.9894 1.4147 1.4124 1.4834 1.4026 1.4087 1.0254 1.5626 1.5662 1.5467 1.5356 1.5424 1.1043 1.1037 1.4164 1.4219 1.1048 1.1047 1.1046 1.4116 1.0941 1.4061 1.0951 1.1023 1.1012 1.0989 1.414 1.0977 1.4139 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 10 10 15 11 11 15 8 8 8 9 9 10 7 7 7 12 12 20 7 7 13 1 1 5 2 2 6 8 8 8 22 22 23 9 9 17 9 9 18 3 3 5 5 5 5 28 28 29 13 13 19 14 14 19 4 4 17 4 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 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 33 15 16 16 15 25 25 9 10 11 10 11 11 12 20 21 20 21 21 13 14 14 5 7 7 6 7 7 22 23 24 23 24 24 17 26 26 18 27 27 5 6 6 28 29 30 29 30 30 19 31 31 19 32 32 17 18 18 111.1046 124.1772 117.569 118.1012 128.0043 117.0387 114.9004 109.2416 110.0537 109.7044 106.6487 108.5808 112.5145 114.5348 106.8531 107.2743 110.0909 109.9232 107.91 122.0711 119.3794 118.4448 119.5566 122.0773 118.2015 120.0371 123.8612 116.0205 111.608 111.4929 109.7955 109.0636 107.3196 107.3847 120.8803 120.6839 118.4214 121.0985 119.8487 119.0528 123.6373 121.1754 115.1439 110.1556 109.3718 107.8853 108.4956 110.2293 110.6995 119.8322 119.6624 120.5041 119.744 121.2371 119.0189 123.151 116.8519 119.997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 33 33 15 15 16 16 10 10 16 16 10 10 10 15 15 15 15 15 25 25 11 11 25 25 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 7 20 20 20 21 21 21 7 7 14 14 7 7 13 13 9 9 26 26 9 9 27 27 13 13 31 31 14 14 32 4 4 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 19 19 10 10 10 10 15 15 15 15 16 16 16 16 16 16 11 11 11 11 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 17 18 1 7 1 7 3 6 3 6 28 29 30 28 29 30 2 7 2 7 3 5 3 5 12 20 21 12 20 21 12 20 21 13 14 13 14 13 14 1 5 1 5 1 5 2 6 2 6 2 6 22 23 24 22 23 24 22 23 24 17 26 17 26 18 27 18 27 19 31 19 31 19 32 19 32 4 18 4 18 4 17 4 -0.031 -179.8665 169.4388 -15.1257 -5.9755 169.46 -179.1584 -1.5364 -3.7666 173.8553 64.5865 -54.5742 -175.0497 -111.1133 129.726 9.2505 -172.9813 10.1692 4.1246 -172.7248 -178.1393 4.1747 4.7025 -172.9834 -179.1319 58.6715 -56.8407 -62.3591 175.4444 59.9321 61.9541 -60.2424 -175.7547 -103.7999 72.4202 137.2884 -46.4915 15.8101 -167.9698 -34.4673 150.2189 83.9136 -91.4002 -157.1409 27.5453 35.6801 -147.6046 -83.6404 93.075 158.5498 -24.7348 -61.4083 60.8358 179.7181 59.0095 -178.7464 -59.8641 177.7515 -60.0044 58.8779 176.9041 -1.6901 0.65 -177.9442 -176.9029 3.0876 -0.5455 179.445 -0.2934 -179.8796 178.3319 -1.2543 0.0823 -179.9951 -179.9082 0.0143 179.9856 -0.1839 -0.4318 179.3987 -179.8712 0.2879 0.2045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.15009999999984 AuxInfo=1/0/N:12,16,8,13,14,17,18,9,19,11,10,15,7,6,5,4,2,1,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1/rA:33O1O1O1ONNCCC3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s5s7;s2s6s7;s8;s9;s9;s3s5s6;s5;s13;s14;s4s17s18;s8;s8;s12;s12;s12;s6;s13;s14;s16;s16;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.627616 0.000000 4.649075 4.564456 0.000000 6.879013 6.774456 7.739176 0.000000 2.325568 4.044433 2.333713 6.845524 0.000000 4.015179 2.287942 2.282388 6.793769 2.359863 0.000000 2.422698 2.435409 4.123481 5.684823 2.482250 2.451800 0.000000 2.739048 2.805155 5.503641 6.348551 3.724479 3.704302 1.549068 0.000000 3.278042 3.224751 4.719091 4.138756 3.291311 3.244950 1.546067 2.511826 0.000000 1.233582 3.654763 3.627275 6.417981 1.405050 2.805499 1.537951 2.478911 2.554708 0.000000 3.640652 1.230744 3.585374 6.351606 2.835289 1.383434 1.530365 2.494546 2.505451 2.547331 0.000000 2.983048 3.159014 5.657721 7.839986 3.977678 3.996965 2.525169 1.513351 3.867777 2.897810 2.977637 0.000000 4.535629 3.268534 5.714256 3.658336 4.578411 3.969353 2.537767 3.022362 1.388866 3.846791 3.043938 4.453956 0.000000 3.348921 4.478511 4.747076 3.658838 3.289464 3.910159 2.537068 3.595379 1.388877 2.814177 3.571767 4.864969 2.415995 0.000000 3.611757 3.585704 1.233767 7.038499 1.406232 1.390578 2.899429 4.272304 3.632517 2.494383 2.487910 4.502084 4.678988 3.836767 0.000000 2.778508 5.487194 2.780005 7.640225 1.458606 3.686397 3.818645 4.913668 4.482736 2.448766 4.288598 5.028732 5.835770 4.122482 2.444936 0.000000 5.566140 4.553225 6.589284 2.386445 5.584675 5.084112 3.822435 4.321591 2.405537 4.956246 4.339593 5.796174 1.394859 2.789774 5.676911 6.711222 0.000000 4.650211 5.486824 5.770711 2.387193 4.587719 5.038037 3.821901 4.739967 2.405456 4.205431 4.724801 6.117577 2.789663 1.394821 5.005527 5.289522 2.415962 0.000000 5.613245 5.517440 6.613821 1.361145 5.588500 5.537218 4.323678 5.034115 2.777611 5.099845 5.035942 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0 0 0 0 248.15009999999984 AuxInfo=1/0/N:12,16,8,13,14,17,18,9,19,11,10,15,7,6,5,4,2,1,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1/rA:33O1O1O1ONNCCC3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s5s7;s2s6s7;s8;s9;s9;s3s5s6;s5;s13;s14;s4s17s18;s8;s8;s12;s12;s12;s6;s13;s14;s16;s16;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.789180 0.000000 4.661044 4.626224 0.000000 6.734411 6.891397 8.080497 0.000000 2.312332 4.126426 2.354233 6.972237 0.000000 4.054175 2.306040 2.323495 7.066434 2.381199 0.000000 2.459498 2.468765 4.215428 5.807956 2.541979 2.493001 0.000000 2.877785 2.897613 5.588592 6.437030 3.801866 3.748960 1.562626 0.000000 3.186039 3.230561 4.838692 4.244123 3.315723 3.318965 1.566179 2.551035 0.000000 1.259846 3.730374 3.653105 6.425997 1.414683 2.807786 1.546695 2.547858 2.496643 0.000000 3.715316 1.258371 3.646862 6.513658 2.878991 1.402617 1.535575 2.533353 2.518643 2.563037 0.000000 3.312934 3.327543 5.800726 7.972440 4.164636 4.095943 2.611939 1.542351 3.962111 3.108029 3.090968 0.000000 4.564455 3.169262 5.197343 3.751532 4.248880 3.559309 2.610505 3.533966 1.416375 3.724950 2.842461 4.911238 0.000000 3.083379 4.609643 5.661600 3.695015 3.842018 4.528455 2.580648 3.213850 1.421898 2.920645 3.841966 4.637352 2.438533 0.000000 3.618049 3.637125 1.257180 7.297502 1.412368 1.408738 2.964127 4.337093 3.710509 2.498188 2.526877 4.639050 4.222970 4.594727 0.000000 2.734351 5.602792 2.820721 7.713697 1.483400 3.741524 3.890062 5.002947 4.500720 2.478767 4.360194 5.242826 5.494965 4.666568 2.483742 0.000000 5.544188 4.503966 6.238591 2.477828 5.352875 4.854297 3.908439 4.711117 2.459917 4.863701 4.248745 6.175384 1.411632 2.818458 5.382459 6.434020 0.000000 4.397692 5.613266 6.630722 2.400303 5.032789 5.604784 3.885863 4.471426 2.462583 4.273946 4.973612 5.954784 2.823134 1.406113 5.678401 5.738171 2.449008 0.000000 5.475394 5.570653 6.884033 1.403470 5.681707 5.739325 4.406719 5.094373 2.842027 5.083748 5.136840 6.619262 2.445010 2.439048 6.014275 6.537974 1.414015 1.413899 0.000000 3.921620 2.638112 6.187562 6.232835 4.638796 4.107553 2.159145 1.104319 2.726397 3.480337 2.729986 2.183697 3.311332 3.528254 4.954723 5.938268 4.411220 4.573723 4.944331 0.000000 2.619402 3.942315 6.197794 6.177117 4.145430 4.586582 2.164294 1.103682 2.717294 2.747219 3.469641 2.181075 3.879605 2.852740 4.951039 5.134437 4.841037 4.057753 4.913642 1.785290 0.000000 4.034524 2.775779 5.532949 8.425109 4.316812 3.709155 2.903139 2.203267 4.330763 3.538112 2.791040 1.104786 5.052823 5.259271 4.457506 5.500376 6.398283 6.559108 7.049666 2.540812 3.109436 0.000000 2.762887 4.036906 5.527595 8.377994 3.760682 4.222976 2.896961 2.201790 4.316859 2.799549 3.511921 1.104745 5.437320 4.822024 4.436816 4.597446 6.697199 6.201721 7.021809 3.110676 2.542463 1.799525 0.000000 4.089291 4.113363 6.902791 8.489095 5.225079 5.163091 3.554823 2.180139 4.730659 4.092912 4.079907 1.104622 5.642524 5.269008 5.743477 6.233125 6.817807 6.506365 7.193251 2.518762 2.509544 1.779705 1.780416 0.000000 5.069021 2.505881 2.496872 7.641554 3.288886 1.025428 3.420917 4.566325 4.144921 3.828906 2.080024 4.805579 4.106402 5.421032 2.062155 4.531485 5.334904 6.404367 6.367478 4.775027 5.482112 4.227158 5.004146 5.828502 0.000000 5.095196 2.467222 5.012374 4.631320 4.454797 3.150138 2.832944 3.734734 2.187423 4.087115 2.460617 4.914864 1.094118 3.439869 4.105816 5.817664 2.158705 3.916729 3.426024 3.375647 4.342904 4.815745 5.534114 5.670772 3.467508 0.000000 2.365040 5.099480 5.813757 4.560666 3.706161 4.869774 2.767265 3.171276 2.184269 2.646552 4.225822 4.405725 3.434645 1.095101 4.738424 4.304203 3.913508 2.161466 3.426402 3.749373 2.551518 5.185614 4.385404 4.984846 5.844787 4.353776 0.000000 2.745199 6.007078 3.498475 8.557121 2.131290 4.303921 4.296385 5.135965 5.144708 2.805312 4.815670 5.087893 6.256614 5.276652 3.153578 1.102301 7.272102 6.442488 7.351650 6.158711 5.224266 5.385405 4.260707 5.999350 5.086433 6.556124 4.742964 0.000000 2.677209 6.130106 3.649517 7.158950 2.120574 4.425498 4.129934 5.216331 4.416478 2.721880 4.873492 5.674716 5.461144 4.255741 3.256648 1.101215 6.210685 5.177181 6.086020 6.142463 5.139870 6.093972 5.058567 6.601746 5.276824 5.973391 3.808962 1.788266 0.000000 3.808185 6.019748 2.309779 8.195860 2.099833 3.901145 4.630271 5.868511 5.174624 3.377603 4.812462 6.083027 5.974931 5.450283 2.500975 1.098896 6.873885 6.420063 7.070368 6.736493 6.106211 6.191996 5.477256 7.115617 4.498795 6.190437 5.222753 1.805639 1.809895 0.000000 6.579042 4.912168 6.773583 2.748268 6.192589 5.386004 4.783958 5.571880 3.449414 5.815364 4.855315 6.986987 2.175144 3.916087 6.025627 7.303641 1.097670 3.447024 2.186329 5.138937 5.799546 7.092439 7.581595 7.613312 5.687442 2.475708 5.011143 8.181041 7.131981 7.641830 0.000000 4.817359 6.646549 7.414128 2.595318 5.708373 6.562616 4.763397 5.224009 3.459234 4.938857 5.963571 6.655129 3.916795 2.183724 6.499937 6.201495 3.433243 1.093782 2.166997 5.397258 4.626398 7.364487 6.810373 7.130244 7.399856 5.010209 2.505223 6.850658 5.485543 6.916044 4.342204 0.000000 7.451323 7.031025 8.366408 0.989406 7.484310 7.301441 6.273566 6.939866 4.721955 7.015532 6.779732 8.467669 3.946308 4.421246 7.640981 8.304912 2.546370 3.244094 1.987120 6.624043 6.801232 8.818969 8.947992 8.996007 7.761563 4.652054 5.371452 9.192079 7.824851 8.709071 2.394659 3.568268 0.000000 0.5352780 0.2713184 0.2585594 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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9267 LenP2D= 30625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.26D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 212 212 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -912.578894559655 -912.191671160241 0.387223399414 -912.923473558456 -0.731802398215 -913.060218935251 -0.136745376795 -913.068638663523 -0.008419728272 -913.073220338169 -0.004581674646 -913.073544402066 -0.000324063897 -913.073566983110 -0.000022581043 -913.073572394756 -0.000005411647 -913.073738735836 -0.000166341080 -913.073738160136 0.000000575701 -913.073739224164 -0.000001064028 -913.073739350116 -0.000000125952 -913.073739401509 -0.000000051394 -913.073739403744 -0.000000002235 -913.073739403869 -0.000000000125 -913.073739403879 -0.000000000010 -913.073739403906 -0.000000000027 -913.073739404 18 9.099732267272e+02 -5.116384265792e+03 1.801561570492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.49812560e-01 1.33228760e-01 -1.33755302e-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 8 8 8 8 7 7 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 -0.005211628 -0.008028653 0.031108979 0.005012650 0.029667601 -0.024421960 -0.015040743 -0.027707514 -0.011579965 0.020704613 -0.022025031 0.006518948 0.003625833 -0.004984104 0.006664491 -0.000835886 0.003931365 -0.008347505 0.003231924 0.017276724 0.009106865 -0.001294875 0.003688782 0.002539041 -0.036040656 0.000506615 0.001494576 0.015197959 0.006124761 -0.033984542 0.005932929 -0.019165648 0.023102159 -0.011687046 0.014709311 0.005908781 0.009868423 0.008679535 -0.007502109 0.011494011 -0.012824142 0.003079130 0.011329104 0.015461928 0.009290541 -0.009774436 -0.008436818 0.002727997 -0.004088298 0.011327718 -0.004668944 0.002308822 -0.013339741 0.007251213 -0.011239367 0.004627528 0.000222535 0.003960922 -0.002247263 -0.006947425 0.002077973 -0.006062149 0.002503045 -0.001734458 0.001161230 -0.007248469 -0.001460061 -0.004848861 0.004413113 -0.001519599 0.006458960 0.002163121 -0.002833319 -0.002305659 -0.007422700 -0.004557753 0.004483324 -0.002260079 -0.006912672 -0.000854451 0.002527127 -0.007157296 -0.003523094 0.004332392 0.002813186 0.003915932 0.003103945 0.000201045 -0.002261878 -0.004626998 0.006084633 0.003940496 -0.003562897 0.004210564 -0.003990281 0.001300547 0.013333503 0.006643475 -0.006784952 0.036040656 0.010980431 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -913.092249341483 -913.092271310454 -0.000021968971 -913.092271218924 0.000000091531 -913.092271332760 -0.000000113836 -913.092271337940 -0.000000005180 -913.092271339248 -0.000000001308 -913.092271339301 -0.000000000053 -913.092271339307 -0.000000000005 -913.092271339299 0.000000000008 -913.092271339 9 9.088581133996e+02 -5.068178828742e+03 1.778211921941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.804451 -18.776857 -18.776495 -18.774834 -14.080734 -14.074083 -10.070413 -10.043076 -10.038390 -9.981383 -9.964307 -9.941875 -9.937550 -9.923613 -9.922835 -9.918844 -9.915907 -9.907609 -9.886394 -1.015277 -0.988830 -0.985624 -0.982520 -0.900687 -0.869864 -0.800270 -0.759860 -0.694419 -0.687491 -0.680694 -0.663071 -0.623399 -0.606908 -0.580968 -0.563663 -0.556268 -0.525905 -0.508478 -0.502550 -0.473869 -0.446658 -0.443046 -0.428850 -0.412719 -0.409568 -0.406178 -0.400557 -0.394990 -0.392260 -0.388412 -0.374065 -0.369235 -0.367683 -0.360962 -0.353501 -0.348397 -0.337063 -0.319798 -0.313807 -0.307093 -0.303572 -0.296291 -0.269588 -0.265684 -0.257584 -0.251760 -0.241832 -0.227153 -0.208729 -0.101775 -0.065758 -0.051678 -0.040532 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1.167849 1.194504 1.216662 1.251019 1.272810 1.298998 1.390048 1.416080 1.432955 1.450054 1.515379 1.631825 1.705250 1.728549 1.782306 22.277529 22.342284 22.470421 22.484506 22.542327 22.551904 22.565409 22.573437 22.638100 22.671856 22.696389 22.702175 22.771076 31.444640 31.488007 41.506415 41.509704 41.550206 41.574286 29.116868 29.116479 29.117349 29.116393 22.044359 22.042784 15.958810 15.955442 15.955861 15.957138 15.955582 15.957048 15.955016 15.954297 15.954475 15.954144 15.954261 15.957426 15.956966 2.273378 2.542018 2.582032 2.583793 2.357617 2.187453 1.525737 1.564829 1.603395 1.570424 1.556829 1.845861 1.813528 1.744271 1.483142 1.565246 1.516201 1.475887 1.575799 1.381065 1.335961 1.331688 1.571747 1.544943 1.356664 2.304449 1.579136 1.499197 2.031004 1.431790 1.272527 1.444627 1.479429 1.463747 1.540373 1.615141 1.522769 1.833880 1.577917 1.266412 1.781502 1.127545 1.520536 2.174030 2.376633 2.060734 2.305859 1.165482 2.477133 1.706999 2.222531 2.093544 1.498749 1.743103 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2.649217 2.768316 2.869539 2.719342 2.811722 3.174259 2.906025 3.103884 3.865891 3.516653 3.378830 5.133076 5.092633 5.214244 5.321922 57.405038 57.397352 57.401818 57.405025 57.394345 57.405281 57.407588 57.403410 57.398435 57.388096 57.397303 57.398701 57.383547 80.074169 80.074251 105.845762 105.845517 105.841181 105.839449 9.088581133996D+02 PT11758.900S Sun Jul 9 03:00:20 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 O O O O N N 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 -0.173569 -0.199577 -0.216015 -0.406454 -0.184321 -0.353395 -0.042093 -0.398442 0.487149 0.122310 0.117242 -0.758326 -0.369731 -0.354521 0.186822 -0.615353 -0.463880 -0.396857 0.321130 0.229762 0.246731 0.236130 0.255399 0.223286 0.360480 0.271567 0.256002 0.253400 0.259564 0.265551 0.226452 0.256254 0.357303 0.00000 -14.07408 -10.07041 -10.04308 -10.03839 -9.98138 -9.96431 -9.94187 -9.93755 -9.92361 -9.92284 -9.91884 -9.91591 -9.90761 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0.43565 -1.19016 -0.65550 0.82098 0.10744 -0.37875 -0.37017 0.08260 0.37717 0.10611 -0.21282 0.20021 -0.47497 -0.76824 -0.16718 0.30457 0.35290 -0.03804 -0.22725 -0.20750 -0.03128 -0.03723 0.06225 0.02602 0.07603 -0.08490 -0.32955 0.14745 0.05445 0.04100 -0.22897 0.00919 0.02077 -0.08017 -0.01199 0.30112 0.19662 -0.00182 -0.00322 -0.00574 -0.02655 -0.03286 0.01327 0.02103 0.01427 0.04069 -0.01389 0.00059 0.03344 -0.04034 -0.00593 0.00548 0.00093 -0.00631 -0.00284 0.00272 -0.00277 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13252 0.85912 0.97265 0.87803 1.09897 1.23095 1.04504 0.38725 0.41239 0.21183 1.13253 0.85912 0.97469 0.86934 1.08035 1.06850 1.22423 0.37948 0.25609 0.36955 1.13254 0.85916 0.97677 0.85394 1.04341 1.13006 1.20228 0.34903 0.32644 0.36033 1.13231 0.85944 0.94905 0.89856 1.02888 1.28325 1.14212 0.28062 0.50571 0.34801 1.15923 0.83096 0.82759 0.71025 1.10646 1.01160 0.96411 0.34736 0.16686 0.05850 1.15918 0.83103 0.83188 0.72269 1.11305 0.99973 1.01370 0.36688 0.09416 0.23503 1.17431 0.81373 0.71954 0.65388 0.86113 0.88205 0.86693 0.01439 0.01839 -0.00325 1.17430 0.81418 0.72538 0.65269 0.89630 0.85189 0.90705 0.10925 0.10179 0.15041 1.17437 0.81387 0.74572 0.42860 0.83927 0.83110 0.91082 -0.12369 0.15604 -0.18978 1.17455 0.81389 0.78632 0.32078 0.77107 0.84004 0.85937 0.14291 0.09272 0.01772 1.17455 0.81385 0.79014 0.29732 0.75465 0.82550 0.89350 0.16090 0.04244 0.16066 1.17422 0.81435 0.72229 0.70427 0.86964 0.91693 0.92763 0.15007 0.21349 0.22689 1.17438 0.81398 0.75104 0.57215 0.90222 0.79672 0.91696 0.03277 0.21574 0.17330 1.17437 0.81399 0.75166 0.55788 0.91398 0.78217 0.92147 0.06173 0.19643 0.18602 1.17445 0.81442 0.79498 0.13413 0.80031 0.84544 0.85750 0.12703 0.10667 0.16056 1.17424 0.81435 0.73654 0.70331 0.93730 0.81051 0.94445 0.19569 0.12468 0.15548 1.17432 0.81412 0.74308 0.54569 0.91144 0.82481 0.89989 0.15109 0.23173 0.10763 1.17434 0.81409 0.74827 0.55865 0.90921 0.81482 0.90633 0.07917 0.23415 0.12963 1.17448 0.81402 0.77667 0.32674 0.76280 0.81242 0.94851 -0.00063 0.15174 -0.05648 0.51012 0.25238 0.51187 0.25246 0.51059 0.25546 0.51041 0.25714 0.50984 0.26572 0.48060 0.15428 0.51515 0.22865 0.51180 0.20646 0.50806 0.23675 0.50831 0.23746 0.50441 0.22714 0.51281 0.26301 0.51077 0.23363 0.48403 0.15886 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 O O O O N N 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 -0.228762 -0.213877 -0.233953 -0.427959 -0.182907 -0.367318 -0.001092 -0.383238 0.413668 0.180615 0.086492 -0.719769 -0.349259 -0.359706 0.184505 -0.596568 -0.403779 -0.368635 0.289722 0.237497 0.235674 0.233950 0.232450 0.224439 0.365113 0.256202 0.281738 0.255186 0.254227 0.268448 0.224184 0.255597 0.357116 0.00000 5.17901796e-01 -1.03627220e-01 -3.24687445e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3164 -0.2634 -0.8253 1.5758 -103.5071 -117.7659 -113.1513 -0.5888 -12.0227 -1.3003 7.9677 -6.2911 -1.6765 -0.5888 -12.0227 -1.3003 56.2454 -33.2429 -26.4766 -2.7808 7.2321 -43.5042 33.8626 0.4902 35.3427 17.1293 -3351.0419 -1464.5538 -1166.4374 20.4530 -430.2042 46.3435 -6.2709 -35.0077 -46.8364 -896.2323 -762.9019 -481.4291 -48.1300 -87.7924 -43.3022 0 -913.0922713 3.083E-9 1.844E-5 5.9237714,-4.6773152,-1.2464562,-0.4377601,-8.9385965,-0.9667685 C01 [X(C13H14N2O4)] 0.5179018 -0.1036272 -0.3246874 @ 0.000011124 -0.000008733 0.000017234 -0.000018802 0.000015517 -0.000020586 -0.000005346 0.000018412 0.000017613 0.000007144 -0.000000316 -0.000006937 0.000009385 0.000000702 -0.000018317 0.000010609 0.000024325 -0.000018124 -0.000012233 0.000080886 0.000068799 -0.000004852 -0.000022702 -0.000017354 -0.000008964 -0.000045361 -0.000023143 0.000010559 0.000028348 -0.000003181 -0.000018210 -0.000049692 0.000005351 0.000001622 -0.000011035 0.000014163 0.000004643 0.000014631 -0.000018685 -0.000014946 0.000012039 0.000015357 0.000006971 -0.000042334 0.000016361 -0.000017102 -0.000007879 -0.000016438 0.000026681 -0.000010480 0.000022801 0.000023786 0.000003965 -0.000037383 -0.000036528 0.000014021 0.000005116 0.000001657 0.000016912 0.000008209 -0.000000431 0.000004355 -0.000000864 0.000003883 -0.000001970 0.000008002 -0.000000277 0.000000018 0.000003879 0.000005744 0.000005387 0.000001955 -0.000015111 -0.000007374 0.000000821 0.000015941 -0.000015013 0.000006390 -0.000003324 -0.000003450 -0.000015995 0.000013543 0.000000203 -0.000003250 0.000004095 -0.000004140 0.000000857 -0.000003911 -0.000012750 0.000000865 0.000000471 0.000000652 -0.000004276 0.000002642 -0.000000153 -0.000003350 -0.000000465 0.000003009 -0.000005888 248.15009999999984 AuxInfo=1/0/N:12,16,8,13,14,17,18,9,19,11,10,15,7,6,5,4,2,1,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1/rA:33O1O1O1ONNCCC3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s5s7;s2s6s7;s8;s9;s9;s3s5s6;s5;s13;s14;s4s17s18;s8;s8;s12;s12;s12;s6;s13;s14;s16;s16;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000133152 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.15009999999984 0 1 AuxInfo=1/0/N:12,16,8,13,14,17,18,9,19,11,10,15,7,6,5,4,2,1,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1/rA:33O1O1O1ONNCCC3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s5s7;s2s6s7;s8;s9;s9;s3s5s6;s5;s13;s14;s4s17s18;s8;s8;s12;s12;s12;s6;s13;s14;s16;s16;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4731.inp" -scrdir="/scratch/" chk=000133152-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000133152 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 16 16 16 16 14 14 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 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 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 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 (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| 0.000202 0.000060 0.084631 0.024002 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.458880e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1468.0165041435 218 512 218 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 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 0 248.15009999999984 AuxInfo=1/0/N:12,16,8,13,14,17,18,9,19,11,10,15,7,6,5,4,2,1,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1/rA:33O1O1O1ONNCCC3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s5s7;s2s6s7;s8;s9;s9;s3s5s6;s5;s13;s14;s4s17s18;s8;s8;s12;s12;s12;s6;s13;s14;s16;s16;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.789180 0.000000 4.661045 4.626224 0.000000 6.734411 6.891396 8.080497 0.000000 2.312333 4.126426 2.354233 6.972236 0.000000 4.054175 2.306040 2.323496 7.066434 2.381198 0.000000 2.459498 2.468765 4.215428 5.807956 2.541979 2.493001 0.000000 2.877785 2.897613 5.588592 6.437030 3.801865 3.748961 1.562626 0.000000 3.186040 3.230561 4.838693 4.244122 3.315722 3.318965 1.566179 2.551035 0.000000 1.259846 3.730375 3.653105 6.425996 1.414683 2.807786 1.546695 2.547858 2.496643 0.000000 3.715316 1.258371 3.646862 6.513657 2.878990 1.402616 1.535574 2.533353 2.518643 2.563037 0.000000 3.312934 3.327543 5.800726 7.972439 4.164635 4.095943 2.611940 1.542351 3.962112 3.108029 3.090968 0.000000 4.564455 3.169261 5.197343 3.751532 4.248880 3.559308 2.610505 3.533966 1.416375 3.724950 2.842461 4.911237 0.000000 3.083379 4.609643 5.661601 3.695015 3.842018 4.528455 2.580648 3.213851 1.421898 2.920645 3.841967 4.637352 2.438534 0.000000 3.618049 3.637124 1.257181 7.297502 1.412368 1.408737 2.964127 4.337093 3.710509 2.498188 2.526876 4.639050 4.222970 4.594727 0.000000 2.734351 5.602793 2.820722 7.713696 1.483401 3.741524 3.890063 5.002947 4.500720 2.478767 4.360194 5.242827 5.494965 4.666568 2.483742 0.000000 5.544189 4.503966 6.238592 2.477827 5.352875 4.854297 3.908439 4.711118 2.459917 4.863701 4.248745 6.175384 1.411632 2.818458 5.382459 6.434020 0.000000 4.397692 5.613266 6.630722 2.400303 5.032789 5.604784 3.885863 4.471426 2.462583 4.273946 4.973612 5.954784 2.823135 1.406113 5.678402 5.738172 2.449008 0.000000 5.475395 5.570653 6.884033 1.403469 5.681707 5.739324 4.406720 5.094374 2.842027 5.083748 5.136840 6.619263 2.445011 2.439048 6.014275 6.537974 1.414015 1.413899 0.000000 3.921619 2.638111 6.187562 6.232835 4.638796 4.107553 2.159145 1.104319 2.726397 3.480337 2.729985 2.183697 3.311332 3.528254 4.954723 5.938268 4.411220 4.573723 4.944331 0.000000 2.619402 3.942315 6.197795 6.177117 4.145430 4.586582 2.164294 1.103682 2.717294 2.747220 3.469641 2.181076 3.879605 2.852740 4.951039 5.134438 4.841037 4.057753 4.913642 1.785290 0.000000 4.034523 2.775779 5.532949 8.425108 4.316811 3.709155 2.903138 2.203266 4.330763 3.538112 2.791040 1.104785 5.052823 5.259271 4.457505 5.500375 6.398283 6.559108 7.049666 2.540811 3.109436 0.000000 2.762887 4.036906 5.527595 8.377994 3.760683 4.222976 2.896962 2.201790 4.316860 2.799549 3.511921 1.104745 5.437321 4.822025 4.436816 4.597447 6.697200 6.201721 7.021810 3.110676 2.542464 1.799525 0.000000 4.089290 4.113363 6.902791 8.489094 5.225078 5.163090 3.554823 2.180138 4.730659 4.092912 4.079907 1.104621 5.642523 5.269007 5.743477 6.233125 6.817807 6.506365 7.193251 2.518761 2.509543 1.779705 1.780416 0.000000 5.069021 2.505881 2.496871 7.641553 3.288885 1.025428 3.420917 4.566325 4.144921 3.828906 2.080024 4.805578 4.106402 5.421032 2.062154 4.531485 5.334905 6.404368 6.367478 4.775027 5.482112 4.227158 5.004146 5.828502 0.000000 5.095197 2.467223 5.012375 4.631319 4.454797 3.150138 2.832945 3.734735 2.187424 4.087116 2.460617 4.914864 1.094118 3.439870 4.105817 5.817665 2.158705 3.916729 3.426024 3.375647 4.342905 4.815745 5.534115 5.670772 3.467509 0.000000 2.365041 5.099480 5.813757 4.560665 3.706160 4.869773 2.767265 3.171276 2.184269 2.646552 4.225822 4.405725 3.434645 1.095100 4.738424 4.304203 3.913508 2.161466 3.426402 3.749374 2.551518 5.185614 4.385405 4.984846 5.844786 4.353776 0.000000 2.745200 6.007078 3.498474 8.557120 2.131290 4.303920 4.296385 5.135964 5.144708 2.805312 4.815669 5.087893 6.256614 5.276652 3.153577 1.102300 7.272102 6.442488 7.351650 6.158711 5.224266 5.385405 4.260708 5.999350 5.086432 6.556124 4.742964 0.000000 2.677210 6.130107 3.649517 7.158950 2.120574 4.425498 4.129934 5.216331 4.416478 2.721880 4.873492 5.674716 5.461145 4.255741 3.256648 1.101214 6.210685 5.177182 6.086021 6.142464 5.139871 6.093971 5.058568 6.601746 5.276823 5.973392 3.808963 1.788265 0.000000 3.808186 6.019748 2.309779 8.195860 2.099834 3.901145 4.630271 5.868512 5.174624 3.377604 4.812462 6.083028 5.974932 5.450283 2.500975 1.098897 6.873886 6.420064 7.070369 6.736493 6.106212 6.191996 5.477256 7.115618 4.498794 6.190438 5.222754 1.805638 1.809895 0.000000 6.579042 4.912168 6.773583 2.748268 6.192588 5.386003 4.783958 5.571880 3.449413 5.815364 4.855314 6.986987 2.175144 3.916087 6.025627 7.303641 1.097670 3.447024 2.186328 5.138937 5.799546 7.092439 7.581595 7.613311 5.687442 2.475707 5.011142 8.181040 7.131981 7.641830 0.000000 4.817359 6.646549 7.414128 2.595317 5.708372 6.562615 4.763397 5.224010 3.459233 4.938857 5.963571 6.655130 3.916796 2.183723 6.499937 6.201495 3.433242 1.093782 2.166997 5.397259 4.626398 7.364487 6.810374 7.130244 7.399856 5.010210 2.505223 6.850658 5.485544 6.916044 4.342204 0.000000 7.451324 7.031025 8.366408 0.989407 7.484310 7.301440 6.273566 6.939867 4.721955 7.015532 6.779732 8.467669 3.946308 4.421246 7.640981 8.304912 2.546370 3.244094 1.987120 6.624043 6.801232 8.818969 8.947993 8.996006 7.761564 4.652054 5.371452 9.192079 7.824851 8.709072 2.394659 3.568268 0.000000 C13H14N2O4 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 0 248.15009999999984 AuxInfo=1/0/N:12,16,8,13,14,17,18,9,19,11,10,15,7,6,5,4,2,1,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1/rA:33O1O1O1ONNCCC3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s5s7;s2s6s7;s8;s9;s9;s3s5s6;s5;s13;s14;s4s17s18;s8;s8;s12;s12;s12;s6;s13;s14;s16;s16;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5352780 0.2713184 0.2585594 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= 10153 NPrTT= 52444 LenC2= 9267 LenP2D= 30625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.26D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 212 212 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -912.600859734769 -912.078244453210 0.522615281559 -912.776481641924 -0.698237188714 -913.083871604315 -0.307389962391 -913.087368290672 -0.003496686356 -913.091679680414 -0.004311389743 -913.092074500541 -0.000394820127 -913.092162768668 -0.000088268127 -913.092187494658 -0.000024725990 -913.092190608454 -0.000003113797 -913.092218207107 -0.000027598653 -913.092218328802 -0.000000121695 -913.092218565123 -0.000000236321 -913.092218687775 -0.000000122652 -913.092218725806 -0.000000038031 -913.092218727200 -0.000000001394 -913.092218727307 -0.000000000107 -913.092218727325 -0.000000000018 -913.092218727339 -0.000000000014 -913.092218727 19 9.088584562874e+02 -5.068179081314e+03 1.778211902156e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185700. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 3.32D+02 9.06D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.42D+02 2.17D+00. 99 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 5.54D-01 7.60D-02. 99 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 4.46D-04 1.51D-03. 76 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 8.55D-08 2.07D-05. 12 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.03D-11 2.57D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.69D-15 4.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 487 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.469 1.211 140.754 -1.047 3.093 159.896 323.550 -5.822 262.990 8.698 9.964 355.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2707.900S Sun Jul 9 03:11:54 2017 -18.80445 -18.77686 -18.77650 -18.77485 -14.08074 -14.07408 -10.07042 -10.04306 -10.03839 -9.98138 -9.96429 -9.94188 -9.93753 -9.92361 -9.92283 -9.91884 -9.91590 -9.90759 -9.88639 -1.01528 -0.98883 -0.98563 -0.98252 -0.90069 -0.86987 -0.80027 -0.75985 -0.69442 -0.68748 -0.68070 -0.66307 -0.62340 -0.60691 -0.58097 -0.56366 -0.55626 -0.52591 -0.50848 -0.50255 -0.47386 -0.44666 -0.44305 -0.42885 -0.41272 -0.40957 -0.40618 -0.40056 -0.39499 -0.39226 -0.38841 -0.37406 -0.36924 -0.36768 -0.36096 -0.35350 -0.34840 -0.33706 -0.31980 -0.31380 -0.30709 -0.30357 -0.29629 -0.26959 -0.26569 -0.25759 -0.25176 -0.24183 -0.22716 -0.20873 -0.10178 -0.06576 -0.05168 -0.04053 -0.01022 0.02249 0.04527 0.07014 0.07328 0.07956 0.08376 0.09479 0.10986 0.11558 0.12359 0.12775 0.13764 0.14316 0.14590 0.15018 0.15761 0.16114 0.16475 0.17340 0.17571 0.17743 0.18165 0.19068 0.19415 0.20453 0.20815 0.22531 0.23309 0.24105 0.24909 0.25435 0.26332 0.26487 0.27665 0.28901 0.29083 0.29365 0.29861 0.30960 0.31682 0.33076 0.33302 0.33677 0.34523 0.35978 0.36699 0.36871 0.38127 0.38258 0.39193 0.39548 0.40449 0.41346 0.42118 0.42820 0.43527 0.44479 0.45437 0.46032 0.47034 0.47435 0.49058 0.49286 0.51314 0.51670 0.52657 0.54801 0.56686 0.57860 0.58934 0.59765 0.60181 0.62311 0.63258 0.65475 0.67230 0.68437 0.69316 0.70460 0.71015 0.73251 0.74999 0.75561 0.76250 0.80189 0.81304 0.83152 0.83945 0.85769 0.85959 0.87518 0.89895 0.90013 0.90261 0.91185 0.92195 0.93364 0.97568 0.98433 0.98893 1.01754 1.04258 1.04916 1.06484 1.07205 1.07802 1.09056 1.11953 1.13519 1.15327 1.16784 1.19450 1.21666 1.25102 1.27283 1.29903 1.39006 1.41610 1.43294 1.45007 1.51541 1.63182 1.70526 1.72857 1.78231 22.27753 22.34228 22.47042 22.48451 22.54233 22.55191 22.56541 22.57344 22.63811 22.67186 22.69640 22.70219 22.77108 31.44464 31.48800 41.50641 41.50970 41.55020 41.57428 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 O O O O N N 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 -0.228715 -0.213898 -0.233866 -0.427938 -0.182929 -0.367494 -0.000522 -0.383240 0.413552 0.180386 0.086549 -0.719777 -0.349297 -0.359732 0.184467 -0.596599 -0.403688 -0.368645 0.289610 0.237457 0.235662 0.233919 0.232444 0.224435 0.365126 0.256189 0.281738 0.255206 0.254224 0.268481 0.224172 0.255596 0.357123 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 O O O N N C C C C C C C C C C C C C -0.228715 -0.213898 -0.233866 -0.070815 -0.182929 -0.002368 -0.000522 0.089879 0.413552 0.180386 0.086549 -0.028978 -0.093107 -0.077994 0.184467 0.181312 -0.179516 -0.113048 0.289610 0.00000 -5.00831679e-01 -1.47358103e-01 3.34205999e-01 1.92468747e+02 1.21142644e+00 1.40754422e+02 -1.04694776e+00 3.09324320e+00 1.59896351e+02 -15.8288 -7.6940 -0.0010 -0.0007 -0.0006 3.4942 21.7499 32.8959 71.9331 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1788 32.8519 71.8448 80.4196 105.7492 114.1862 139.1699 157.0993 162.3207 182.4559 198.9126 250.3884 265.1097 278.6351 302.3840 332.5241 359.8374 371.3087 372.7177 380.2851 403.8206 410.1857 440.6410 464.5918 500.2725 534.0976 575.5237 632.4442 650.7857 666.9642 676.8147 697.1565 710.4759 724.5300 761.2444 774.1160 804.1487 807.8326 841.5727 847.7574 914.2924 938.6467 952.7473 965.4663 980.2540 1004.2472 1047.6216 1080.4689 1112.7771 1127.8073 1130.7194 1143.8234 1152.8759 1156.6750 1178.8504 1197.3656 1238.9599 1259.5003 1293.4171 1311.7271 1326.0772 1337.3086 1359.0602 1379.0109 1382.5263 1389.7812 1425.3575 1433.0472 1448.1676 1472.5118 1481.8986 1482.7918 1484.5959 1501.6655 1583.9741 1592.2194 1623.0234 1640.1840 1657.1830 2986.4252 3018.6460 3024.2027 3072.7435 3082.3561 3097.9656 3111.9064 3119.8335 3143.5966 3149.2306 3159.5630 3172.6703 3517.8929 3581.0810 3.8876 8.0782 4.5702 3.8964 2.4610 1.0585 6.2979 5.2877 9.7250 6.6127 1.3377 3.7385 4.4453 3.7885 2.3263 3.7755 4.9940 3.7420 1.3413 8.9342 3.9877 3.1102 7.1514 5.5375 5.6515 2.8636 7.7452 6.4437 3.1322 4.2262 5.7893 4.5971 7.1614 4.1325 1.4735 1.7493 4.1467 1.5631 1.6794 2.6451 4.7945 1.4353 2.2142 1.8796 1.3674 3.0916 2.6193 2.6010 1.6038 2.7916 1.4426 1.5552 2.8310 2.4022 3.6490 1.1552 3.1815 2.5477 1.3020 2.5696 1.3561 1.6315 4.7342 1.9014 4.6225 1.2186 3.0588 1.2958 1.0902 1.0580 1.0552 1.0788 1.0431 2.4070 10.3738 6.3831 6.1466 6.4082 7.8070 1.0357 1.0333 1.0603 1.1009 1.0981 1.1034 1.1022 1.0896 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