Gaussian 09 GINC-KIMIK2020 CBGUSER 000248760 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.13489999999985 0 1 AuxInfo=1/0/N:19,18,20,16,15,17,11,9,8,10,13,12,14,6,5,7,3,2,4,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1,16.1/rA:36OOOOO1O1O1C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s1s9;s2s5s8;s3s6s9;s4s7s10;s2;s3;s4;s15;s16;s17;s11;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12649.inp" -scrdir="/scratch/" chk=000248760.chk nprocshared=4 mem=7GB #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 000248760 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 10 11 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 11 12 15 13 16 14 17 12 13 14 9 10 12 11 13 14 21 18 22 23 19 24 25 20 26 27 28 29 30 31 32 33 34 35 36 1.4106 1.3783 1.3655 1.4703 1.3799 1.4656 1.3679 1.4697 1.2047 1.2079 1.2069 1.4436 1.3754 1.4876 1.3829 1.4666 1.4742 1.0747 1.5123 1.1054 1.1034 1.5131 1.1047 1.1055 1.512 1.1062 1.1044 1.0942 1.1004 1.1043 1.0966 1.1013 1.0976 1.1016 1.0982 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 13 14 9 9 10 8 8 11 1 1 8 1 1 9 2 2 5 3 3 6 4 4 7 2 2 2 18 18 22 3 3 3 19 19 24 4 4 4 20 20 26 15 15 15 28 28 29 16 16 16 31 31 32 17 17 17 34 34 35 1 2 3 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 15 16 17 10 12 12 11 13 13 8 14 14 9 21 21 5 8 8 6 9 9 7 10 10 18 22 23 22 23 23 19 24 25 24 25 25 20 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 105.9696 117.5327 117.6772 117.4173 106.6184 125.3338 128.0225 106.3783 126.2363 127.3844 110.1233 116.0432 133.8329 110.9093 114.5849 134.5058 124.7444 108.157 127.0984 122.1484 108.5312 129.3179 124.0561 109.1053 126.8352 109.4709 100.0727 108.1869 113.676 113.3689 111.1086 109.838 108.4398 100.5548 112.7848 113.447 110.9925 109.9188 100.0958 108.4028 113.5291 112.9561 111.0794 112.0927 111.6295 111.078 108.0086 107.9261 105.8205 111.4972 111.2493 111.7381 107.333 107.745 107.0411 111.4065 111.7263 111.4869 107.0286 107.2833 107.6636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 15 15 12 12 12 16 16 13 13 13 17 17 14 14 14 10 10 12 12 9 9 12 12 9 9 10 10 8 8 13 13 8 8 11 11 1 1 8 8 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 11 11 12 12 15 15 15 13 13 16 16 16 14 14 17 17 17 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 8 14 9 21 5 8 18 22 23 6 9 19 24 25 7 10 20 26 27 11 13 11 13 1 14 1 14 2 5 2 5 1 21 1 21 3 6 3 6 4 7 4 7 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 -0.2638 179.5101 0.0835 -179.8739 8.6103 -171.5793 69.4025 -170.9018 -54.583 2.1534 -178.3736 77.0167 -46.6441 -163.1481 -1.9146 178.7123 -75.4333 164.8432 48.468 -0.2726 179.3857 178.0163 -2.3253 0.3329 -179.3854 -177.8951 2.3866 82.5742 -97.6211 -99.5073 80.2975 0.1153 -179.939 -179.5379 0.4078 -179.402 0.0213 0.1855 179.6088 8.5319 -170.8192 -171.7624 8.8865 156.3123 -82.3632 35.4854 45.361 166.6855 -75.466 -82.7971 38.5273 156.3759 171.5648 -68.6524 50.9221 -67.3531 52.4296 172.0042 59.9275 179.7102 -60.7152 69.295 -50.3626 -170.8858 -179.535 60.8073 -59.7159 -51.9133 -171.571 67.9058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 216 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59808 LenC2= 9910 LenP2D= 31175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.94D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00188 0.00434 0.00597 0.00654 0.00800 0.00809 0.01063 0.01155 0.01568 0.01653 0.01743 0.01977 0.02115 0.02228 0.02253 0.03576 0.04481 0.05072 0.05105 0.05177 0.05515 0.05523 0.05562 0.05668 0.05697 0.05717 0.05790 0.05829 0.05868 0.05888 0.06068 0.06258 0.11567 0.11605 0.11718 0.13707 0.13749 0.13762 0.15117 0.15920 0.15951 0.15986 0.16001 0.16001 0.16006 0.16013 0.16044 0.16171 0.20480 0.21945 0.22120 0.23276 0.23986 0.24639 0.24849 0.24983 0.24989 0.24999 0.25007 0.25023 0.25086 0.25187 0.25532 0.26166 0.28392 0.31023 0.31145 0.31913 0.33024 0.33088 0.33138 0.33185 0.33208 0.33283 0.33352 0.33519 0.33566 0.33696 0.33791 0.33896 0.33966 0.34044 0.34247 0.34344 0.34798 0.35833 0.36129 0.36326 0.36559 0.37214 0.38263 0.41801 0.44798 0.48299 0.49045 0.50094 0.51200 0.51561 0.85966 1.01178 1.02108 RFO step: Lambda=-6.47737620D-08. 1 2 0.00060681 0.00000025 0.00000020 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 2.68218 2.62044 2.60998 2.83663 2.64006 2.82967 2.62445 2.83153 2.36178 2.37113 2.37674 2.73703 2.62627 2.83447 2.63049 2.78814 2.77662 2.05096 2.89222 2.08120 2.08594 2.89309 2.08636 2.08167 2.89290 2.08109 2.08666 2.09009 2.08255 2.08460 2.08974 2.08378 2.08534 2.08371 2.08521 2.08980 1.86124 2.02681 2.02961 2.02284 1.86358 2.20042 2.21603 1.86301 2.19919 2.22089 1.91056 2.10153 2.27107 1.92638 2.04152 2.31529 2.19041 1.92954 2.16319 2.16646 1.93296 2.18373 2.17934 1.95763 2.14619 1.92214 1.80306 1.88969 1.96544 1.95173 1.92485 1.93193 1.89277 1.80527 1.94461 1.95868 1.92488 1.93155 1.80114 1.89401 1.95947 1.94508 1.92662 1.91087 1.93357 1.93620 1.89613 1.89415 1.89201 1.91241 1.93568 1.93659 1.88750 1.88850 1.90188 1.93561 1.93537 1.91192 1.90289 1.88789 1.88895 0.00080 3.13559 0.00068 -3.13835 0.04220 -3.08907 1.48473 -2.69538 -0.65415 0.02887 -3.12137 1.49275 -0.64550 -2.68921 -0.02511 3.12198 -1.47618 2.70742 0.66323 0.00226 3.13011 3.06315 -0.09219 -0.00189 -3.13582 -3.06184 0.08742 1.64294 -1.48852 -1.59541 1.55631 -0.00183 3.13666 -3.12945 0.00904 3.11528 -0.03507 -0.04285 3.08998 0.01391 -3.12231 -3.13607 0.01090 3.09193 -1.10038 1.00187 1.08963 -3.10268 -1.00043 -1.08933 1.00153 3.10379 3.05473 -1.14597 0.97044 -1.12073 0.96175 3.07817 1.04762 3.13010 -1.03667 1.14930 -0.96751 -3.05129 -3.13165 1.03473 -1.04905 -0.96006 -3.07687 1.12254 0.00003 0.00004 -0.00001 0.00000 0.00004 0.00001 0.00002 0.00001 0.00010 0.00005 0.00001 0.00000 -0.00001 0.00005 0.00001 0.00004 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -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 0.00003 0.00002 -0.00003 -0.00002 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 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00004 0.00003 0.00002 -0.00002 0.00001 0.00006 0.00003 0.00005 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00004 0.00002 -0.00003 -0.00003 -0.00001 0.00005 -0.00006 -0.00002 0.00002 0.00000 0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00004 -0.00002 -0.00003 0.00002 0.00003 -0.00003 -0.00002 0.00003 -0.00003 -0.00002 -0.00003 0.00006 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00006 0.00007 0.00005 -0.00003 0.00002 -0.00005 0.00002 0.00000 0.00003 -0.00002 0.00000 -0.00003 -0.00003 0.00000 0.00006 -0.00002 -0.00003 0.00003 0.00064 -0.00008 -0.00054 -0.00029 0.00014 -0.00001 0.00044 0.00044 0.00040 -0.00007 0.00004 0.00015 0.00018 0.00019 0.00019 0.00002 -0.00039 -0.00039 -0.00039 0.00014 0.00040 -0.00008 0.00017 -0.00048 0.00033 -0.00026 0.00055 -0.00161 -0.00176 -0.00188 -0.00202 0.00025 -0.00005 0.00000 -0.00031 0.00095 0.00106 0.00125 0.00137 0.00131 0.00114 0.00042 0.00025 0.00037 0.00034 0.00035 0.00033 0.00030 0.00032 0.00037 0.00033 0.00035 0.00032 0.00030 0.00028 0.00026 0.00024 0.00023 0.00025 0.00023 0.00021 -0.00023 -0.00018 -0.00026 -0.00023 -0.00018 -0.00025 -0.00024 -0.00019 -0.00026 0.00007 0.00007 -0.00002 0.00002 0.00008 0.00000 0.00005 0.00002 0.00006 0.00003 -0.00001 0.00003 -0.00004 0.00009 -0.00001 0.00004 0.00006 0.00002 -0.00006 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00002 0.00000 0.00002 0.00002 0.00003 0.00001 0.00000 0.00003 0.00006 -0.00004 -0.00003 0.00003 -0.00001 -0.00002 0.00003 -0.00005 0.00002 -0.00004 0.00004 0.00000 -0.00005 0.00002 0.00003 0.00009 -0.00005 -0.00004 0.00007 -0.00003 -0.00004 0.00007 -0.00005 -0.00002 0.00001 0.00003 0.00007 -0.00001 -0.00004 -0.00006 -0.00004 0.00005 0.00001 0.00003 0.00000 -0.00005 -0.00006 0.00011 0.00000 0.00000 0.00000 -0.00005 -0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00004 0.00000 -0.00004 -0.00003 -0.00002 0.00005 0.00016 0.00021 -0.00016 -0.00022 -0.00008 0.00002 -0.00021 -0.00020 -0.00022 0.00017 0.00002 0.00020 0.00016 0.00019 0.00000 0.00019 -0.00007 -0.00011 -0.00011 0.00001 -0.00016 0.00001 -0.00016 -0.00011 -0.00016 -0.00011 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0.00012 0.00001 0.00001 0.00000 -0.00006 -0.00007 0.00005 0.00008 -0.00005 0.00004 -0.00006 0.00003 0.00000 0.00001 -0.00004 0.00004 -0.00005 0.00000 0.00000 0.00002 -0.00005 -0.00005 0.00008 0.00080 0.00013 -0.00070 -0.00051 0.00006 0.00001 0.00022 0.00024 0.00019 0.00010 0.00007 0.00035 0.00034 0.00038 0.00019 0.00020 -0.00046 -0.00050 -0.00049 0.00016 0.00024 -0.00007 0.00001 -0.00059 0.00017 -0.00037 0.00039 -0.00067 -0.00071 -0.00093 -0.00098 0.00035 0.00012 0.00026 0.00003 0.00046 0.00043 0.00056 0.00053 0.00087 0.00088 0.00004 0.00005 0.00031 0.00024 0.00026 0.00024 0.00016 0.00018 0.00039 0.00031 0.00033 0.00044 0.00042 0.00036 0.00044 0.00042 0.00037 0.00038 0.00036 0.00030 -0.00039 -0.00032 -0.00044 -0.00028 -0.00022 -0.00033 -0.00036 -0.00029 -0.00041 2.68224 2.62051 2.60992 2.83664 2.64012 2.82971 2.62448 2.83157 2.36188 2.37118 2.37675 2.73704 2.62624 2.83462 2.63050 2.78823 2.77674 2.05099 2.89216 2.08119 2.08595 2.89308 2.08637 2.08165 2.89290 2.08108 2.08666 2.09012 2.08260 2.08462 2.08974 2.08382 2.08538 2.08375 2.08524 2.08981 1.86123 2.02689 2.02954 2.02278 1.86361 2.20046 2.21594 1.86302 2.19916 2.22091 1.91056 2.10156 2.27104 1.92636 2.04153 2.31530 2.19053 1.92947 2.16314 2.16655 1.93290 2.18369 2.17946 1.95757 2.14615 1.92217 1.80312 1.88973 1.96541 1.95172 1.92475 1.93187 1.89279 1.80534 1.94463 1.95871 1.92481 1.93147 1.80126 1.89402 1.95948 1.94509 1.92656 1.91080 1.93362 1.93629 1.89608 1.89418 1.89196 1.91245 1.93568 1.93660 1.88746 1.88854 1.90183 1.93561 1.93537 1.91194 1.90283 1.88783 1.88904 0.00160 3.13572 -0.00002 -3.13886 0.04225 -3.08906 1.48496 -2.69514 -0.65396 0.02897 -3.12130 1.49309 -0.64516 -2.68882 -0.02492 3.12218 -1.47664 2.70692 0.66274 0.00242 3.13035 3.06308 -0.09218 -0.00248 -3.13565 -3.06221 0.08781 1.64227 -1.48924 -1.59634 1.55533 -0.00148 3.13678 -3.12919 0.00907 3.11574 -0.03464 -0.04229 3.09051 0.01478 -3.12143 -3.13603 0.01095 3.09225 -1.10014 1.00213 1.08987 -3.10252 -1.00025 -1.08895 1.00185 3.10412 3.05517 -1.14555 0.97080 -1.12028 0.96218 3.07853 1.04800 3.13046 -1.03637 1.14891 -0.96784 -3.05173 -3.13194 1.03451 -1.04938 -0.96042 -3.07716 1.12213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000015 0.002373 0.000607 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.019307e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 10 11 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 11 12 15 13 16 14 17 12 13 14 9 10 12 11 13 14 21 18 22 23 19 24 25 20 26 27 28 29 30 31 32 33 34 35 36 1.4193 1.3867 1.3811 1.5011 1.3971 1.4974 1.3888 1.4984 1.2498 1.2547 1.2577 1.4484 1.3898 1.4999 1.392 1.4754 1.4693 1.0853 1.5305 1.1013 1.1038 1.531 1.1041 1.1016 1.5309 1.1013 1.1042 1.106 1.102 1.1031 1.1058 1.1027 1.1035 1.1026 1.1034 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 10 12 13 14 9 9 10 8 8 11 1 1 8 1 1 9 2 2 5 3 3 6 4 4 7 2 2 2 18 18 22 3 3 3 19 19 24 4 4 4 20 20 26 15 15 15 28 28 29 16 16 16 31 31 32 17 17 17 34 34 35 1 2 3 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 15 16 17 10 12 12 11 13 13 8 14 14 9 21 21 5 8 8 6 9 9 7 10 10 18 22 23 22 23 23 19 24 25 24 25 25 20 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 106.6414 116.1275 116.2882 115.9005 106.7754 126.0746 126.9692 106.7426 126.0045 127.2476 109.4672 120.4086 130.1228 110.3732 116.9704 132.6561 125.5011 110.5547 123.9414 124.1291 110.7506 125.1183 124.8672 112.1641 122.9679 110.1304 103.3078 108.2714 112.6113 111.8257 110.2856 110.6912 108.4476 103.4344 111.418 112.2244 110.2877 110.6695 103.1978 108.5186 112.2695 111.4451 110.3872 109.485 110.7851 110.9363 108.6402 108.5266 108.4044 109.5731 110.9064 110.9582 108.1456 108.2033 108.9699 110.902 110.8883 109.5451 109.0274 108.1679 108.2291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 15 15 12 12 12 16 16 13 13 13 17 17 14 14 14 10 10 12 12 9 9 12 12 9 9 10 10 8 8 13 13 8 8 11 11 1 1 8 8 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 10 10 11 11 12 12 15 15 15 13 13 16 16 16 14 14 17 17 17 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 8 14 9 21 5 8 18 22 23 6 9 19 24 25 7 10 20 26 27 11 13 11 13 1 14 1 14 2 5 2 5 1 21 1 21 3 6 3 6 4 7 4 7 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 0.0459 179.6563 0.0391 -179.8142 2.4177 -176.9908 85.0688 -154.4341 -37.48 1.6543 -178.8413 85.5281 -36.9844 -154.0803 -1.4387 178.8761 -84.5787 155.1236 38.0005 0.1297 179.342 175.5056 -5.2821 -0.1085 -179.669 -175.4306 5.0089 94.1334 -85.2861 -91.4105 89.17 -0.1048 179.7175 -179.3043 0.518 178.4923 -2.0094 -2.4553 177.043 0.797 -178.8952 -179.6835 0.6244 177.1548 -63.0472 57.403 62.4314 -177.7706 -57.3204 -62.4143 57.3837 177.8339 175.0232 -65.6595 55.6021 -64.2129 55.1044 176.366 60.0242 179.3414 -59.397 65.8498 -55.4343 -174.8259 -179.4305 59.2854 -60.1062 -55.0075 -176.2916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.13489999999985 AuxInfo=1/0/N:19,18,20,16,15,17,11,9,8,10,13,12,14,6,5,7,3,2,4,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1,16.1/rA:36OOOOO1O1O1C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s1s9;s2s5s8;s3s6s9;s4s7s10;s2;s3;s4;s15;s16;s17;s11;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.397535 0.000000 4.110633 4.843103 0.000000 2.548477 5.253820 6.579698 0.000000 4.520277 2.278320 5.199214 5.106139 0.000000 4.690282 3.282319 2.266480 6.695464 3.605117 0.000000 3.590580 3.803641 6.788968 2.275281 3.666267 6.134551 0.000000 2.283973 2.311601 3.704582 3.668275 2.413722 3.093864 3.154083 0.000000 2.274374 3.197978 2.311184 4.463976 3.450733 2.419685 4.479552 1.443617 0.000000 1.410578 3.307780 4.525412 2.316133 3.334496 4.386990 2.400675 1.375431 2.260882 0.000000 1.378332 4.305342 2.752826 3.911678 4.531360 3.683615 4.622069 2.263260 1.382909 2.226962 0.000000 3.733855 1.365487 4.508273 4.596767 1.204665 3.088141 3.311163 1.487599 2.604030 2.573990 3.702522 0.000000 3.696426 3.538376 1.379912 5.925169 3.867517 1.207875 5.747172 2.595784 1.466626 3.683174 2.554667 3.171420 0.000000 2.447232 3.954588 5.999512 1.367908 3.845828 5.715506 1.206918 2.621752 3.725365 1.474191 3.599951 3.314813 5.118621 0.000000 5.851657 1.470270 5.870990 6.533880 2.754943 3.940751 4.788444 3.692891 4.516724 4.708089 5.717137 2.425351 4.552815 5.187830 0.000000 5.575820 5.773177 1.465571 8.037252 6.135974 2.717697 8.137666 5.000572 3.689306 5.940902 4.214722 5.559093 2.435320 7.411654 6.559068 0.000000 4.008973 6.304983 8.047412 1.469671 6.084284 8.069591 2.737796 4.993331 5.904803 3.696289 5.378201 5.709450 7.357600 2.425393 7.450733 9.503226 0.000000 6.477973 2.435349 5.543974 7.534986 3.091372 3.348895 5.967702 4.240040 4.709255 5.483649 6.053628 3.012179 4.290379 6.214892 1.512268 5.930609 8.574126 0.000000 6.234765 6.385881 2.437730 8.592937 6.239868 3.142192 8.645002 5.532563 4.336855 6.517404 4.930683 5.941090 3.098730 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13243 0.85916 0.96609 0.88369 1.12039 1.10972 1.18460 0.22907 0.27954 0.40413 1.13237 0.85928 0.95261 0.87851 1.21554 1.02507 1.19551 0.42861 0.18646 0.36582 1.13233 0.85933 0.94571 0.89079 1.04462 1.15985 1.23832 0.23020 0.33452 0.44440 1.13234 0.85930 0.94910 0.88689 1.00140 1.19410 1.24571 0.17064 0.35514 0.45429 1.13247 0.85918 0.97639 0.84111 1.04330 1.27653 1.08633 0.36589 0.40783 0.19187 1.13243 0.85921 0.97063 0.84705 1.23861 1.12997 1.04818 0.35269 0.28664 0.34271 1.13245 0.85921 0.97301 0.84420 1.28660 1.08807 1.03693 0.40136 0.22583 0.35131 1.17425 0.81374 0.75466 0.44409 0.90999 0.90076 0.82939 -0.06581 -0.04031 0.14798 1.17424 0.81385 0.75098 0.43867 0.90552 0.88988 0.86071 -0.02667 -0.07614 0.17160 1.17435 0.81376 0.76457 0.43748 0.95319 0.75106 0.86042 -0.00080 0.04625 0.17695 1.17444 0.81394 0.77589 0.52675 0.73549 0.96524 0.84594 0.06132 0.15439 0.18307 1.17445 0.81381 0.79762 0.25752 0.76846 0.87064 0.86760 0.14369 0.07462 0.07569 1.17447 0.81371 0.80023 0.21655 0.92112 0.81011 0.77371 0.08564 0.08960 0.13242 1.17443 0.81381 0.79960 0.17715 0.89303 0.84723 0.78008 0.09053 0.08490 0.14145 1.17443 0.81419 0.75458 0.58819 0.90808 0.72251 0.95461 0.08931 0.08370 0.17009 1.17442 0.81418 0.75310 0.59039 0.66983 0.97820 0.93817 0.05162 0.17173 0.11267 1.17443 0.81419 0.75383 0.59202 0.66643 0.98189 0.93648 0.05060 0.17850 0.10312 1.17417 0.81438 0.72588 0.68206 0.86758 0.93869 0.93543 0.12363 0.21445 0.22643 1.17419 0.81439 0.72758 0.67090 0.92808 0.93564 0.87297 0.21857 0.21917 0.12510 1.17419 0.81440 0.72742 0.67177 0.92750 0.94382 0.86625 0.21630 0.23301 0.11341 0.51198 0.19376 0.51524 0.26809 0.51234 0.25371 0.51139 0.26103 0.51493 0.26373 0.51426 0.26179 0.51166 0.26123 0.51258 0.26847 0.50909 0.23946 0.50346 0.23007 0.51049 0.26349 0.50837 0.23210 0.51028 0.25949 0.50799 0.22936 0.50981 0.25788 0.51037 0.26473 1.2012 -2.3806 -1.9471 3.3017 -90.7447 -106.2417 -119.3201 -1.2241 -2.0808 -0.4601 14.6908 -0.8062 -13.8846 -1.2241 -2.0808 -0.4601 -61.1823 48.7187 93.8498 35.5711 -46.4107 15.0426 -6.6888 -1.5341 27.8788 8.7829 -5260.3419 -2137.9301 -621.1309 17.9076 -21.9426 123.2522 -226.4138 -13.2035 -251.3266 -1364.8698 -1106.1931 -482.6272 -64.6053 -22.1636 19.9207 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 0 268.13489999999985 AuxInfo=1/0/N:19,18,20,16,15,17,11,9,8,10,13,12,14,6,5,7,3,2,4,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1,16.1/rA:36OOOOO1O1O1C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s1s9;s2s5s8;s3s6s9;s4s7s10;s2;s3;s4;s15;s16;s17;s11;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.457582 0.000000 4.183629 5.114899 0.000000 2.712451 5.107060 6.784948 0.000000 4.531332 2.339735 5.104295 5.197397 0.000000 4.697225 3.418980 2.343756 6.743214 3.432675 0.000000 3.666598 3.449827 6.774991 2.346855 3.554248 5.922995 0.000000 2.293636 2.368976 3.755361 3.723272 2.430056 3.052365 3.049365 0.000000 2.281336 3.363582 2.364156 4.576818 3.398854 2.425122 4.415578 1.448375 0.000000 1.419346 3.306358 4.601383 2.372204 3.387766 4.371991 2.398331 1.389765 2.278414 0.000000 1.386677 4.449496 2.820375 4.077466 4.502518 3.713862 4.647459 2.279699 1.391995 2.250491 0.000000 3.750782 1.381140 4.562972 4.588000 1.249799 3.033451 3.090441 1.499935 2.627938 2.586213 3.733057 0.000000 3.712539 3.767587 1.397058 6.041787 3.775224 1.254749 5.651390 2.605201 1.475420 3.708425 2.569174 3.200892 0.000000 2.506917 3.777669 6.067099 1.388801 3.873050 5.641782 1.257715 2.592723 3.726880 1.469322 3.645904 3.241127 5.116707 0.000000 5.923070 1.501078 6.223888 6.326972 2.788018 4.178838 4.341523 3.764010 4.719559 4.706079 5.895374 2.446780 4.859136 4.969985 0.000000 5.679745 6.028597 1.497398 8.259671 5.992852 2.781087 8.095937 5.046751 3.752551 6.026575 4.317443 5.588141 2.459058 7.479299 6.911289 0.000000 4.209902 6.033302 8.262978 1.498379 6.116065 8.072037 2.780480 5.020376 6.012733 3.752810 5.575228 5.628406 7.459989 2.447828 7.059808 9.728291 0.000000 6.689584 2.485355 5.977231 7.546336 3.355255 3.713825 5.706103 4.452123 5.030945 5.640162 6.352852 3.200762 4.704673 6.183953 1.530497 6.339796 8.417288 0.000000 6.373358 6.724713 2.491189 8.879337 6.164779 3.355613 8.643577 5.661278 4.469417 6.662821 5.065416 6.063254 3.224970 8.077225 7.480510 1.530956 10.319922 6.828934 0.000000 4.955305 6.733689 8.876406 2.491580 6.299778 8.627828 3.335387 5.634455 6.649718 4.460712 6.266730 6.106691 8.058761 3.205024 7.638250 10.315210 1.530855 8.970721 10.701633 0.000000 2.113272 5.461867 2.764066 4.786248 5.511592 4.286401 5.653201 3.354118 2.272213 3.261704 1.085323 4.781256 3.043782 4.576892 6.898919 4.177582 6.270833 7.252986 4.948393 6.960136 0.000000 6.379369 2.056018 6.939473 6.538609 3.773369 5.010257 4.554895 4.403639 5.392207 5.165238 6.460083 3.266006 5.617827 5.257392 1.101323 7.649535 7.142810 2.202603 8.353767 7.852204 7.452185 0.000000 6.167399 2.123824 6.773660 6.280935 2.468711 4.726692 4.108204 4.018739 5.128585 4.848943 6.269296 2.569478 5.378963 4.914190 1.103829 7.505026 6.878596 2.194777 7.902111 7.255281 7.315246 1.809502 0.000000 6.094713 5.659929 2.123066 8.549218 5.873457 2.457723 8.134957 5.126019 3.997809 6.243572 4.796186 5.434309 2.578509 7.649816 6.382494 1.104054 9.981590 5.647458 2.190255 10.631961 4.828679 7.070947 7.063258 0.000000 6.065441 6.847147 2.054779 8.728733 6.968678 3.768668 8.792600 5.770655 4.392705 6.608784 4.682558 6.467511 3.279889 8.074832 7.802978 1.101570 10.218705 7.268335 2.198416 10.876399 4.306150 8.467173 8.452973 1.809912 0.000000 4.567058 6.845584 8.722623 2.052174 7.079737 8.757350 3.773008 5.738270 6.577068 4.400061 5.949071 6.499581 8.044983 3.270106 7.941672 10.210055 1.101268 9.282165 10.874132 2.198655 6.502076 7.965075 7.846396 10.508004 10.600059 0.000000 4.703650 5.674304 8.564805 2.124950 6.010232 8.118723 2.467885 5.108712 6.249991 3.992283 6.005593 5.485607 7.641221 2.574126 6.556892 9.992155 1.104210 7.993866 10.644643 2.190626 6.797046 6.504106 6.371266 10.127017 10.527619 1.810887 0.000000 7.749471 3.441833 7.012611 8.442116 4.147994 4.714143 6.460622 5.499583 6.125804 6.645926 7.449990 4.169940 5.765457 7.070487 2.166797 7.268158 9.207167 1.106030 7.676093 9.706263 8.355924 2.556416 2.546153 6.516365 8.205018 10.102464 8.706742 0.000000 6.494031 2.770608 5.437058 7.564252 2.879749 3.100880 5.822251 4.227915 4.663043 5.516673 6.038980 2.998790 4.185200 6.199785 2.180364 5.725564 8.522665 1.102039 6.016620 8.952031 6.904813 3.112493 2.532085 5.104777 6.729381 9.414900 8.223667 1.793591 0.000000 6.704136 2.728218 5.641468 7.790425 4.048080 3.511826 6.154529 4.600462 4.955158 5.804777 6.243011 3.614861 4.486999 6.484786 2.183087 5.909089 8.748826 1.103120 6.588600 9.450224 7.055807 2.545111 3.110307 5.110338 6.745103 9.527213 8.339880 1.793190 1.788575 0.000000 7.451446 7.581114 3.444326 9.970814 7.076600 4.164826 9.685874 6.695266 5.516974 7.735939 6.125051 7.007416 4.201325 9.150933 8.223555 2.168191 11.412715 7.414270 1.105842 11.801849 5.958940 9.081622 8.675599 2.553704 2.537172 11.964969 11.717542 8.176380 6.600696 7.114449 0.000000 6.300405 6.175782 2.802440 8.628119 5.378829 2.891293 8.152697 5.270880 4.284110 6.372483 5.097990 5.449424 3.046874 7.715582 6.801482 2.182788 10.013579 6.117665 1.102688 10.307719 5.199855 7.744191 7.125137 2.514729 3.111650 10.662000 10.286901 6.915540 5.213742 6.019178 1.788386 0.000000 6.223468 7.242014 2.723780 8.753384 6.504294 4.034221 8.756204 5.850870 4.609203 6.679668 4.946087 6.432929 3.622619 8.084442 8.114742 2.184065 10.196127 7.612813 1.103513 10.499990 4.679179 9.005953 8.463928 3.107390 2.553101 10.701503 10.629825 8.500964 6.782403 7.438811 1.789707 1.795765 0.000000 5.002388 6.190677 8.632928 2.804056 5.525445 8.148646 2.860846 5.250821 6.377117 4.266072 6.208981 5.499583 7.707200 3.026053 6.965645 10.015985 2.182616 8.279390 10.313227 1.102650 7.006648 7.252085 6.468029 10.282040 10.671042 3.111625 2.514463 8.959720 8.219859 8.855760 11.399198 9.819995 10.164993 0.000000 4.828816 7.241116 8.736422 2.721457 6.619351 8.731992 4.009330 5.815735 6.646494 4.603636 6.105498 6.463284 8.054558 3.598765 8.246058 10.179141 2.183043 9.488084 10.490012 1.103446 6.673836 8.558199 7.887275 10.605321 10.690857 2.551740 3.106980 10.281980 9.364243 9.942692 11.593611 10.150446 10.178580 1.796323 0.000000 6.013478 7.596768 9.969273 3.444587 7.223295 9.673228 4.148914 6.671202 7.726080 5.508428 7.343954 7.057636 9.134748 4.183849 8.403622 11.409433 2.167769 9.792553 11.802689 1.105877 8.023670 8.532852 7.972678 11.707216 11.968141 2.537700 2.554381 10.466322 9.831219 10.299279 12.901831 11.395069 11.603435 1.788636 1.789973 0.000000 0.4618814 0.1965490 0.1477762 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= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59808 LenC2= 9836 LenP2D= 30777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 8.63D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 221 221 221 222 222 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1029.82004375812 -1029.50316205531 0.316881702811 -1030.03121702685 -0.528054971538 -1030.03312473837 -0.001907711515 -1030.21923876101 -0.186114022647 -1030.27066231922 -0.051423558206 -1030.27204467712 -0.001382357903 -1030.27271520931 -0.000670532192 -1030.27275270972 -0.000037500405 -1030.27275722260 -0.000004512876 -1030.27272005428 0.000037168311 -1030.27271888672 0.000001167560 -1030.27272048992 -0.000001603196 -1030.27272050501 -0.000000015086 -1030.27272055143 -0.000000046423 -1030.27272055365 -0.000000002220 -1030.27272055396 -0.000000000312 -1030.27272055399 -0.000000000034 -1030.27272055401 -0.000000000015 -1030.27272055 19 1.026795178139e+03 -5.624846049737e+03 1.961974958424e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.72584887e-01 -9.36585855e-01 -7.66031375e-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 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003413938 0.000065305 0.000260047 -0.001355013 -0.005250640 -0.017252643 -0.011359404 -0.014132551 -0.009297070 0.002230398 -0.016984376 -0.006237206 -0.004660610 0.006026748 0.069064394 0.028707337 0.057389735 0.030656001 -0.013852356 0.069688629 0.023140528 0.002337263 -0.002167966 0.000268557 -0.002510355 0.006089497 0.003507014 -0.014189094 -0.000132041 0.001177183 -0.000941803 -0.007090658 -0.003689392 -0.002202925 -0.008149894 -0.053531467 -0.027182652 -0.045296999 -0.025280529 0.024397867 -0.049940579 -0.017361862 -0.003864420 0.008066275 -0.008203706 0.002568498 -0.003790813 -0.009726029 -0.002532864 -0.005591254 -0.009714981 0.011698975 -0.004939482 0.007632484 0.003813417 0.001033020 0.011320464 -0.003081453 0.003838715 0.011914466 0.006404268 -0.005695653 -0.002621094 0.001845028 0.004640444 0.005659296 0.001073627 0.003028976 0.000440035 0.002828148 -0.001092746 0.000565744 0.006964226 0.002236547 0.002473098 -0.006050989 0.004918612 0.002311017 -0.003011834 0.000230710 0.000703428 0.001841469 0.007298602 -0.000448352 -0.001391269 0.000505460 0.001669675 -0.001142538 0.001921883 -0.002440238 0.005679831 -0.001160406 -0.001425436 0.000160705 0.002137825 -0.000454117 -0.002166570 -0.004661464 -0.001581231 0.000426677 0.001846337 -0.001101485 0.000829751 -0.004941715 -0.000968868 -0.005725274 0.000055916 -0.001427725 0.069688629 0.016122060 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1030.29349966100 -1030.29352185126 -0.000022190259 -1030.29352142015 0.000000431115 -1030.29352198898 -0.000000568834 -1030.29352200572 -0.000000016737 -1030.29352201827 -0.000000012551 -1030.29352201887 -0.000000000602 -1030.29352201889 -0.000000000020 -1030.29352201889 -0.000000000003 -1030.29352202 9 1.025679714362e+03 -5.576417561567e+03 1.938583475012e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.863203 -18.814969 -18.811750 -18.803310 -18.771223 -18.767068 -18.761268 -10.046082 -10.044098 -10.038076 -9.992638 -9.992356 -9.964681 -9.960880 -9.956281 -9.952696 -9.949918 -9.899407 -9.895638 -9.883574 -1.055719 -1.016136 -1.012894 -1.006912 -0.940439 -0.937343 -0.930716 -0.783160 -0.741375 -0.711278 -0.698792 -0.693341 -0.636102 -0.612927 -0.605476 -0.578847 -0.563290 -0.551183 -0.505015 -0.494160 -0.488064 -0.468530 -0.453679 -0.440699 -0.433642 -0.424319 -0.421947 -0.413717 -0.406528 -0.402538 -0.398531 -0.395703 -0.390492 -0.384552 -0.369012 -0.360865 -0.358473 -0.352055 -0.347114 -0.343196 -0.333178 -0.330687 -0.328162 -0.317020 -0.304042 -0.298873 -0.288883 -0.280576 -0.265833 -0.260877 -0.251744 -0.243821 -0.241939 -0.239343 -0.226526 -0.101473 -0.087614 -0.048672 0.013591 0.034166 0.041984 0.043479 0.064205 0.073581 0.086248 0.092840 0.098546 0.102540 0.104114 0.104795 0.114412 0.122664 0.138515 0.146273 0.150494 0.152534 0.156027 0.162941 0.168108 0.169930 0.178313 0.186871 0.190199 0.192264 0.194261 0.196788 0.206973 0.219184 0.224320 0.228462 0.233311 0.240723 0.243560 0.250380 0.256661 0.257715 0.263843 0.266325 0.270358 0.273935 0.281072 0.286342 0.291707 0.295364 0.301506 0.309540 0.311763 0.318009 0.329027 0.333802 0.337421 0.345871 0.355093 0.371817 0.380365 0.388147 0.395848 0.404747 0.414351 0.423116 0.435126 0.443459 0.444125 0.450942 0.476124 0.481141 0.491007 0.503295 0.508748 0.521300 0.528493 0.538399 0.569557 0.618004 0.644347 0.663570 0.683843 0.705788 0.710777 0.729345 0.730195 0.740153 0.751974 0.756548 0.782711 0.806942 0.809996 0.832982 0.841343 0.847321 0.856465 0.858651 0.876638 0.883791 0.893121 0.902711 0.912302 0.928045 0.933369 0.938541 0.962893 0.980482 1.004994 1.020264 1.034937 1.059701 1.070896 1.073070 1.080726 1.083282 1.088495 1.101462 1.103485 1.106021 1.113160 1.139447 1.147393 1.168745 1.194448 1.237150 1.244686 1.283538 1.313595 1.323112 1.340691 1.647085 1.688076 1.700109 1.719039 1.742806 1.750305 1.777816 22.253875 22.450407 22.480173 22.487197 22.495851 22.527884 22.549267 22.577605 22.607376 22.611003 22.622823 22.654903 22.760880 41.474127 41.504024 41.509670 41.522862 41.532106 41.551154 41.553004 29.115366 29.115812 29.115585 29.115553 29.116816 29.117116 29.116893 15.955500 15.955619 15.956013 15.953254 15.954585 15.959667 15.959613 15.951575 15.951885 15.959602 15.956802 15.956813 15.956787 2.479232 2.483125 2.499739 2.499410 2.808435 2.803557 2.820205 1.839165 1.756988 1.555975 1.601506 1.596911 1.698172 1.819938 1.673426 1.599868 1.601999 1.536521 1.695535 1.868230 1.645579 1.658872 1.438841 1.446346 1.435754 1.548957 1.567868 1.702996 2.051497 1.773234 1.727324 1.765814 1.685166 1.763804 1.516112 1.481555 1.789461 1.323938 1.346778 1.505910 1.431463 1.634446 1.427640 1.469193 1.803625 1.869053 1.812508 1.778207 2.316460 2.334769 2.360975 1.691390 2.457158 2.466748 2.331619 2.105129 2.117676 2.412597 2.321717 2.355429 2.171870 2.224707 2.424452 2.148729 1.217710 1.290084 1.149304 1.184764 1.356327 1.294091 1.206526 2.411408 1.792031 1.590765 1.729959 1.073156 1.099987 1.178235 1.271243 1.051869 1.168305 1.472449 1.480792 1.489189 1.595059 1.571126 1.385152 2.110065 1.187546 1.863567 1.674746 1.498855 1.328603 1.588999 1.605933 1.426511 1.476056 1.614307 2.019557 1.587334 1.439656 1.339767 1.682567 1.654629 1.859186 1.695429 1.711161 2.020032 1.525310 1.816863 1.809315 1.759745 1.838829 2.363380 2.442772 2.132710 2.457320 2.533015 1.740749 2.048892 2.168984 2.105953 2.083693 2.188029 2.404477 2.312603 2.527759 2.279835 2.424790 2.051631 2.367144 2.346829 2.116023 3.099617 2.501581 2.419714 2.394895 2.604880 2.732543 2.631476 2.362407 2.580575 2.696198 2.446032 2.666386 2.703282 2.771327 2.722762 2.709477 2.654714 2.695432 2.852750 2.806981 2.842429 2.796643 2.730966 2.824936 2.856459 2.938086 2.854488 2.811245 2.467857 2.902656 2.759602 2.828452 2.782099 2.663441 2.602165 2.611052 2.582634 2.569378 2.649871 2.644896 2.726297 2.717508 2.907918 2.800539 2.865851 2.999706 3.047338 3.011049 2.983015 2.952045 2.890831 3.251765 5.151015 5.239418 5.045566 5.190401 5.290316 5.283913 5.430402 57.411148 57.410636 57.406673 57.407701 57.406583 57.400981 57.397622 57.392319 57.381377 57.381065 57.380991 57.395038 57.395335 105.844833 105.849164 105.848440 105.845398 105.842498 105.841629 105.840205 1.025679714362D+03 PT4589.400S 2018-01-27T00:33:28.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.168813 -0.239786 -0.280069 -0.248911 -0.180904 -0.208124 -0.198954 0.131267 0.097361 0.022780 -0.236467 0.155897 0.182442 0.197807 -0.259685 -0.254332 -0.251488 -0.702717 -0.686605 -0.688066 0.294266 0.216670 0.233959 0.227578 0.221339 0.223943 0.227105 0.218958 0.251448 0.266467 0.226020 0.259530 0.230222 0.262652 0.232310 0.224899 0.00000 -18.76707 -18.76127 -10.04608 -10.04410 -10.03808 -9.99264 -9.99236 -9.96468 -9.96088 -9.95628 -9.95270 -9.94992 -9.89941 -9.89564 -9.88357 -1.05572 -1.01614 -1.01289 -1.00691 -0.94044 -0.93734 -0.93072 -0.78316 -0.74138 -0.71128 -0.69879 -0.69334 -0.63610 -0.61293 -0.60548 -0.57885 -0.56329 -0.55118 -0.50501 -0.49416 -0.48806 -0.46853 -0.45368 -0.44070 -0.43364 -0.42432 -0.42195 -0.41372 -0.40653 -0.40254 -0.39853 -0.39570 -0.39049 -0.38455 -0.36901 -0.36086 -0.35847 -0.35205 -0.34711 -0.34320 -0.33318 -0.33069 -0.32816 -0.31702 -0.30404 -0.29887 -0.28888 -0.28058 -0.26583 -0.26088 -0.25174 -0.24382 -0.24194 -0.23934 -0.22653 -0.10147 -0.08761 -0.04867 0.01359 0.03417 0.04198 0.04348 0.06420 0.07358 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13243 0.85919 0.96472 0.88566 1.11773 1.10459 1.18689 0.23723 0.28107 0.40957 1.13243 0.85923 0.95609 0.89281 1.23224 0.99175 1.18474 0.45469 0.16544 0.37120 1.13240 0.85928 0.94950 0.90427 1.02986 1.14399 1.23981 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0.81418 0.75158 0.60563 0.65206 0.98480 0.93406 0.05534 0.16525 0.12023 1.17445 0.81418 0.75202 0.60719 0.68012 0.95740 0.93352 0.05651 0.16178 0.11852 1.17422 0.81441 0.72806 0.67559 0.85151 0.93150 0.93741 0.10118 0.20914 0.23375 1.17423 0.81440 0.72778 0.67557 0.91989 0.92918 0.87018 0.20516 0.21614 0.13039 1.17423 0.81441 0.72778 0.67576 0.91798 0.93302 0.86864 0.20314 0.22128 0.12798 0.50616 0.20052 0.51601 0.26001 0.51035 0.25170 0.51025 0.25328 0.51585 0.25883 0.51568 0.25602 0.51031 0.25439 0.50718 0.28355 0.50730 0.23037 0.50854 0.26369 0.50680 0.27314 0.50798 0.23827 0.50844 0.26345 0.50799 0.23769 0.50825 0.26103 0.50683 0.27412 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 O O O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.179080 -0.240630 -0.284988 -0.256958 -0.215205 -0.237421 -0.238144 0.139993 0.119209 0.041407 -0.229373 0.162795 0.179364 0.207005 -0.256840 -0.257580 -0.255695 -0.656780 -0.662903 -0.664197 0.293325 0.223980 0.237947 0.236468 0.225320 0.228306 0.235305 0.209273 0.262326 0.227763 0.220063 0.253755 0.228102 0.254320 0.230721 0.219047 0.00000 2.96846316e-01 -7.63378583e-01 -8.30471663e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7545 -1.9403 -2.1108 2.9648 -87.1986 -103.3194 -120.3972 -5.2338 -2.2851 0.2574 16.4398 0.3190 -16.7588 -5.2338 -2.2851 0.2574 -70.9664 73.6394 91.2600 35.2211 -39.2094 11.9893 -9.1793 5.8223 30.7930 12.2797 -5170.5817 -2286.2946 -604.3145 22.7433 -11.0844 222.9422 -197.8912 -14.3449 -238.5706 -1408.5254 -1127.6031 -512.6365 -69.0977 -19.1274 56.0058 0 -1030.293522 6.806E-9 2.443E-5 12.2225739,0.2371979,-12.4597718,-3.8912119,-1.6989406,0.1913895 C01 [X(C13H16O7)] 0.2968463 -0.7633786 -0.8304717 @ -0.000029853 0.000015091 -0.000093104 -0.000004705 -0.000022599 0.000004188 -0.000008492 -0.000046584 -0.000018327 0.000013920 -0.000035642 -0.000009633 0.000001865 -0.000010391 0.000099671 0.000013285 0.000044986 0.000017549 0.000015474 0.000012621 -0.000002735 -0.000010209 -0.000033224 -0.000058947 -0.000029777 -0.000008546 -0.000007562 0.000038055 -0.000018365 0.000070687 0.000025119 -0.000015714 0.000037585 0.000006060 0.000070411 -0.000071224 0.000022900 0.000012274 0.000005655 -0.000053984 0.000038287 0.000032165 0.000020357 -0.000009108 -0.000013742 -0.000007216 -0.000004839 0.000000521 0.000002055 -0.000007370 -0.000006651 -0.000032699 0.000005122 -0.000016255 0.000009303 -0.000001006 -0.000020461 -0.000013472 -0.000003224 -0.000016018 0.000000871 -0.000014872 0.000003084 -0.000000541 0.000003527 0.000012643 -0.000004369 0.000010996 0.000004994 0.000008699 -0.000000155 -0.000007484 0.000006490 0.000009213 -0.000000458 -0.000005056 0.000013496 0.000002445 -0.000006576 0.000004717 -0.000005482 -0.000000716 0.000006913 0.000012680 0.000012398 -0.000011651 0.000012163 0.000010711 -0.000003630 -0.000003023 0.000003900 0.000004313 0.000002812 -0.000006012 0.000004262 0.000012712 -0.000008736 -0.000012612 0.000002239 0.000006079 0.000003405 0.000013372 0.000005944 -0.000009710 0.000001323 -0.000001075 0.000009607 0.000002621 268.13489999999985 AuxInfo=1/0/N:19,18,20,16,15,17,11,9,8,10,13,12,14,6,5,7,3,2,4,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1,16.1/rA:36OOOOO1O1O1C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s1s9;s2s5s8;s3s6s9;s4s7s10;s2;s3;s4;s15;s16;s17;s11;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000248760 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H16O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.13489999999985 0 1 AuxInfo=1/0/N:19,18,20,16,15,17,11,9,8,10,13,12,14,6,5,7,3,2,4,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1,16.1/rA:36OOOOO1O1O1C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s1s9;s2s5s8;s3s6s9;s4s7s10;s2;s3;s4;s15;s16;s17;s11;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13539.inp" -scrdir="/scratch/" chk=000248760-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 000248760 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000162 0.000038 0.136265 0.028716 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.594307e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1581.8608304385 232 544 232 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 36 36 36 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 0 268.13489999999985 AuxInfo=1/0/N:19,18,20,16,15,17,11,9,8,10,13,12,14,6,5,7,3,2,4,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1,16.1/rA:36OOOOO1O1O1C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s1s9;s2s5s8;s3s6s9;s4s7s10;s2;s3;s4;s15;s16;s17;s11;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.457582 0.000000 4.183629 5.114899 0.000000 2.712451 5.107060 6.784948 0.000000 4.531332 2.339735 5.104295 5.197398 0.000000 4.697225 3.418981 2.343756 6.743215 3.432676 0.000000 3.666598 3.449827 6.774992 2.346855 3.554248 5.922996 0.000000 2.293636 2.368977 3.755361 3.723272 2.430056 3.052365 3.049366 0.000000 2.281336 3.363581 2.364156 4.576818 3.398854 2.425122 4.415578 1.448375 0.000000 1.419346 3.306358 4.601383 2.372204 3.387767 4.371991 2.398331 1.389765 2.278414 0.000000 1.386677 4.449496 2.820375 4.077465 4.502518 3.713863 4.647459 2.279698 1.391995 2.250490 0.000000 3.750782 1.381140 4.562971 4.588000 1.249800 3.033451 3.090442 1.499935 2.627938 2.586213 3.733057 0.000000 3.712539 3.767586 1.397058 6.041787 3.775224 1.254749 5.651390 2.605200 1.475419 3.708425 2.569174 3.200891 0.000000 2.506917 3.777669 6.067099 1.388801 3.873051 5.641783 1.257716 2.592723 3.726880 1.469321 3.645903 3.241127 5.116706 0.000000 5.923069 1.501078 6.223888 6.326972 2.788018 4.178838 4.341523 3.764010 4.719559 4.706080 5.895373 2.446779 4.859136 4.969986 0.000000 5.679745 6.028597 1.497399 8.259671 5.992852 2.781087 8.095938 5.046751 3.752551 6.026576 4.317443 5.588141 2.459059 7.479299 6.911289 0.000000 4.209901 6.033302 8.262977 1.498379 6.116065 8.072038 2.780480 5.020377 6.012733 3.752810 5.575228 5.628406 7.459989 2.447828 7.059808 9.728291 0.000000 6.689585 2.485355 5.977231 7.546336 3.355255 3.713825 5.706103 4.452124 5.030945 5.640163 6.352852 3.200762 4.704673 6.183953 1.530497 6.339796 8.417289 0.000000 6.373358 6.724713 2.491189 8.879337 6.164779 3.355614 8.643578 5.661277 4.469418 6.662821 5.065417 6.063254 3.224971 8.077225 7.480511 1.530955 10.319922 6.828935 0.000000 4.955305 6.733688 8.876406 2.491580 6.299778 8.627828 3.335386 5.634455 6.649718 4.460711 6.266729 6.106691 8.058761 3.205024 7.638250 10.315209 1.530855 8.970721 10.701633 0.000000 2.113272 5.461867 2.764066 4.786248 5.511592 4.286401 5.653201 3.354118 2.272214 3.261704 1.085324 4.781256 3.043782 4.576891 6.898919 4.177582 6.270833 7.252987 4.948393 6.960135 0.000000 6.379370 2.056018 6.939473 6.538609 3.773369 5.010257 4.554895 4.403640 5.392207 5.165238 6.460083 3.266006 5.617827 5.257392 1.101323 7.649535 7.142810 2.202604 8.353768 7.852205 7.452185 0.000000 6.167399 2.123825 6.773660 6.280935 2.468711 4.726692 4.108204 4.018739 5.128585 4.848943 6.269295 2.569478 5.378963 4.914190 1.103829 7.505025 6.878596 2.194777 7.902112 7.255281 7.315246 1.809502 0.000000 6.094713 5.659929 2.123066 8.549218 5.873458 2.457723 8.134957 5.126019 3.997809 6.243572 4.796186 5.434309 2.578509 7.649816 6.382494 1.104054 9.981590 5.647459 2.190256 10.631961 4.828679 7.070948 7.063258 0.000000 6.065442 6.847148 2.054779 8.728734 6.968678 3.768668 8.792601 5.770655 4.392706 6.608784 4.682559 6.467511 3.279889 8.074832 7.802978 1.101570 10.218706 7.268335 2.198416 10.876399 4.306151 8.467174 8.452973 1.809912 0.000000 4.567058 6.845584 8.722623 2.052174 7.079738 8.757350 3.773008 5.738271 6.577069 4.400061 5.949071 6.499581 8.044983 3.270107 7.941673 10.210055 1.101268 9.282166 10.874132 2.198655 6.502077 7.965076 7.846396 10.508005 10.600060 0.000000 4.703650 5.674304 8.564805 2.124950 6.010233 8.118723 2.467885 5.108713 6.249991 3.992283 6.005592 5.485607 7.641221 2.574127 6.556893 9.992155 1.104211 7.993866 10.644643 2.190627 6.797046 6.504107 6.371266 10.127017 10.527620 1.810887 0.000000 7.749471 3.441834 7.012611 8.442116 4.147994 4.714143 6.460622 5.499583 6.125804 6.645926 7.449990 4.169940 5.765457 7.070488 2.166796 7.268158 9.207167 1.106030 7.676094 9.706263 8.355925 2.556416 2.546153 6.516365 8.205018 10.102464 8.706742 0.000000 6.494031 2.770608 5.437058 7.564252 2.879749 3.100879 5.822251 4.227915 4.663042 5.516673 6.038980 2.998790 4.185200 6.199785 2.180364 5.725564 8.522665 1.102040 6.016620 8.952031 6.904813 3.112494 2.532085 5.104777 6.729380 9.414900 8.223668 1.793592 0.000000 6.704135 2.728218 5.641468 7.790425 4.048080 3.511825 6.154530 4.600462 4.955157 5.804778 6.243011 3.614861 4.486999 6.484786 2.183088 5.909089 8.748827 1.103121 6.588600 9.450225 7.055807 2.545112 3.110307 5.110338 6.745102 9.527214 8.339880 1.793191 1.788575 0.000000 7.451446 7.581115 3.444326 9.970814 7.076600 4.164826 9.685874 6.695265 5.516974 7.735939 6.125052 7.007416 4.201325 9.150933 8.223554 2.168190 11.412715 7.414270 1.105841 11.801848 5.958940 9.081622 8.675599 2.553704 2.537172 11.964969 11.717542 8.176380 6.600696 7.114448 0.000000 6.300405 6.175782 2.802440 8.628119 5.378829 2.891293 8.152698 5.270880 4.284110 6.372484 5.097991 5.449424 3.046874 7.715582 6.801482 2.182788 10.013579 6.117665 1.102688 10.307718 5.199855 7.744191 7.125137 2.514730 3.111650 10.662000 10.286901 6.915540 5.213742 6.019178 1.788386 0.000000 6.223469 7.242014 2.723780 8.753384 6.504294 4.034222 8.756205 5.850870 4.609204 6.679669 4.946088 6.432929 3.622620 8.084443 8.114742 2.184065 10.196127 7.612814 1.103512 10.499990 4.679180 9.005953 8.463928 3.107390 2.553101 10.701504 10.629825 8.500965 6.782403 7.438810 1.789706 1.795765 0.000000 5.002388 6.190677 8.632927 2.804056 5.525445 8.148646 2.860845 5.250821 6.377117 4.266072 6.208980 5.499584 7.707199 3.026053 6.965646 10.015984 2.182615 8.279391 10.313227 1.102649 7.006647 7.252085 6.468029 10.282040 10.671042 3.111625 2.514464 8.959720 8.219859 8.855760 11.399198 9.819995 10.164993 0.000000 4.828816 7.241116 8.736422 2.721457 6.619351 8.731993 4.009330 5.815735 6.646495 4.603637 6.105498 6.463285 8.054558 3.598766 8.246059 10.179141 2.183043 9.488085 10.490012 1.103446 6.673836 8.558199 7.887276 10.605322 10.690857 2.551741 3.106981 10.281980 9.364243 9.942692 11.593611 10.150446 10.178581 1.796323 0.000000 6.013477 7.596767 9.969272 3.444586 7.223295 9.673228 4.148913 6.671202 7.726080 5.508427 7.343953 7.057636 9.134748 4.183849 8.403623 11.409432 2.167769 9.792553 11.802688 1.105877 8.023669 8.532852 7.972678 11.707216 11.968141 2.537700 2.554382 10.466322 9.831219 10.299279 12.901831 11.395068 11.603434 1.788635 1.789972 0.000000 C13H16O7 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 0 268.13489999999985 AuxInfo=1/0/N:19,18,20,16,15,17,11,9,8,10,13,12,14,6,5,7,3,2,4,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1,16.1/rA:36OOOOO1O1O1C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s1s9;s2s5s8;s3s6s9;s4s7s10;s2;s3;s4;s15;s16;s17;s11;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4618814 0.1965490 0.1477762 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59808 LenC2= 9836 LenP2D= 30777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 8.63D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 36 MxSgA2= 36. 1 Closed 1 0 1 -1029.83077737617 -1029.17040619409 0.660371182076 -1029.86773890481 -0.697332710722 -1030.24227651076 -0.374537605946 -1030.20369455615 0.038581954604 -1030.28101879010 -0.077324233946 -1030.29232959417 -0.011310804074 -1030.29341892411 -0.001089329933 -1030.29350959105 -0.000090666937 -1030.29352127316 -0.000011682115 -1030.29352056289 0.000000710273 -1030.29351338259 0.000007180298 -1030.29352137681 -0.000007994223 -1030.29352154194 -0.000000165129 -1030.29352160550 -0.000000063560 -1030.29352160882 -0.000000003321 -1030.29352160911 -0.000000000284 -1030.29352160917 -0.000000000058 -1030.29352160917 -0.000000000009 -1030.29352161 19 1.025679686117e+03 -5.576417299303e+03 1.938583261139e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605176. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 3.41D+02 8.70D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 2.80D+02 5.53D+00. 108 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.56D+00 9.60D-02. 108 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 7.28D-04 2.38D-03. 76 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 8.49D-08 2.18D-05. 10 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 1.24D-11 3.62D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 2.23D-15 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 521 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.871 1.035 176.004 0.415 6.373 111.135 340.464 10.284 350.052 6.989 36.737 205.520 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2488.800S 2018-01-27T00:43:58.000+01:00 -18.86320 -18.81497 -18.81175 -18.80332 -18.77121 -18.76707 -18.76128 -10.04608 -10.04410 -10.03809 -9.99265 -9.99236 -9.96468 -9.96088 -9.95629 -9.95270 -9.94992 -9.89940 -9.89564 -9.88358 -1.05572 -1.01613 -1.01289 -1.00692 -0.94044 -0.93734 -0.93072 -0.78316 -0.74138 -0.71128 -0.69879 -0.69334 -0.63610 -0.61293 -0.60548 -0.57885 -0.56329 -0.55118 -0.50501 -0.49416 -0.48806 -0.46853 -0.45368 -0.44070 -0.43364 -0.42432 -0.42195 -0.41372 -0.40653 -0.40254 -0.39853 -0.39570 -0.39050 -0.38456 -0.36901 -0.36086 -0.35847 -0.35205 -0.34711 -0.34320 -0.33318 -0.33069 -0.32816 -0.31702 -0.30404 -0.29887 -0.28889 -0.28058 -0.26583 -0.26088 -0.25175 -0.24383 -0.24193 -0.23934 -0.22654 -0.10147 -0.08761 -0.04868 0.01359 0.03417 0.04198 0.04348 0.06421 0.07358 0.08625 0.09283 0.09854 0.10254 0.10411 0.10479 0.11443 0.12266 0.13852 0.14627 0.15049 0.15253 0.15602 0.16294 0.16810 0.16989 0.17831 0.18687 0.19020 0.19226 0.19426 0.19679 0.20697 0.21919 0.22432 0.22846 0.23331 0.24072 0.24355 0.25037 0.25667 0.25772 0.26383 0.26633 0.27035 0.27393 0.28107 0.28634 0.29171 0.29536 0.30151 0.30951 0.31177 0.31799 0.32900 0.33380 0.33742 0.34590 0.35511 0.37182 0.38036 0.38817 0.39585 0.40473 0.41430 0.42312 0.43515 0.44346 0.44413 0.45096 0.47612 0.48117 0.49099 0.50329 0.50873 0.52130 0.52848 0.53839 0.56957 0.61801 0.64433 0.66356 0.68382 0.70579 0.71078 0.72935 0.73020 0.74017 0.75196 0.75656 0.78273 0.80695 0.80999 0.83298 0.84135 0.84731 0.85647 0.85865 0.87665 0.88380 0.89312 0.90271 0.91230 0.92803 0.93338 0.93854 0.96287 0.98045 1.00500 1.02027 1.03491 1.05970 1.07090 1.07308 1.08072 1.08328 1.08850 1.10145 1.10348 1.10602 1.11315 1.13943 1.14740 1.16876 1.19447 1.23716 1.24472 1.28353 1.31359 1.32313 1.34068 1.64710 1.68807 1.70011 1.71903 1.74280 1.75027 1.77783 22.25387 22.45040 22.48018 22.48720 22.49585 22.52788 22.54926 22.57760 22.60738 22.61100 22.62282 22.65490 22.76088 41.47413 41.50402 41.50967 41.52285 41.53210 41.55115 41.55301 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 O O O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.179095 -0.240599 -0.284970 -0.256961 -0.215159 -0.237351 -0.238162 0.140031 0.119247 0.041380 -0.229315 0.162651 0.179211 0.207017 -0.256778 -0.257537 -0.255630 -0.656846 -0.662909 -0.664194 0.293310 0.223966 0.237957 0.236465 0.225301 0.228290 0.235282 0.209278 0.262353 0.227779 0.220063 0.253752 0.228096 0.254314 0.230713 0.219050 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 O O O C C C C C C C C C C C C C -0.179095 -0.240599 -0.284970 -0.256961 -0.215159 -0.237351 -0.238162 0.140031 0.119247 0.041380 0.063995 0.162651 0.179211 0.207017 0.205145 0.204228 0.207943 0.042563 0.039002 0.039883 0.00000 3.82546988e-01 -8.89280468e-01 -6.50389711e-01 2.30870901e+02 1.03512051e+00 1.76003606e+02 4.14999283e-01 6.37310330e+00 1.11135171e+02 -14.3510 -3.0710 -0.8944 -0.0005 -0.0003 0.0007 15.6124 28.0560 31.8378 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5898 27.7928 31.8331 37.0176 47.9518 63.7605 66.8949 83.6698 90.3453 96.0856 107.7510 119.4060 132.5810 176.7212 200.7515 206.6175 225.5697 237.9012 253.4497 281.0602 300.1091 310.4256 317.8948 384.0962 403.4092 431.9642 452.7814 473.0511 504.7202 522.3053 585.2147 650.7800 703.3753 716.4055 719.0386 737.6702 741.6839 761.0121 808.1917 814.1764 815.5816 818.4037 821.7308 829.7863 832.8435 924.0701 983.3637 1002.6377 1012.9638 1024.5652 1072.7816 1095.3742 1096.0265 1098.6623 1107.2842 1113.6812 1156.0820 1157.0045 1158.3637 1216.2652 1232.9934 1271.8286 1276.5039 1278.7419 1288.1071 1349.2944 1352.8824 1356.8092 1389.9096 1393.0111 1395.1365 1410.3037 1455.9122 1457.1832 1458.6444 1461.8606 1462.3510 1463.4828 1481.8074 1484.2578 1484.8969 1510.0394 1569.0972 1610.0944 1637.0285 1642.8301 2994.2302 2994.5129 2996.0966 3031.2339 3031.4392 3034.1880 3089.6408 3089.7589 3091.6651 3095.3476 3096.5382 3100.1808 3121.1076 3122.4013 3125.2817 3274.4138 3.4746 3.7742 4.2747 3.2740 2.8007 5.2639 5.0038 3.6792 4.1085 6.7117 4.7762 4.2676 4.0926 2.4837 1.2953 1.2910 1.5988 5.6904 5.5796 3.6921 2.6701 3.3268 3.8712 5.0124 4.5092 3.3386 5.1682 6.6586 7.5161 5.9436 5.2746 9.9701 7.0681 6.8899 3.7187 3.5826 3.5028 4.2423 2.0709 1.4456 1.4700 1.6755 3.0155 2.1331 3.1393 4.5369 3.0608 2.5866 3.0846 4.9858 6.4637 2.2314 2.1951 2.1498 8.2360 3.2975 1.6842 1.6783 1.7118 7.1276 1.8738 1.1300 1.1271 1.1171 4.9561 1.2894 1.3074 1.3911 1.2289 1.2293 1.2251 8.4342 1.1071 1.1186 1.0754 1.0627 1.0484 1.0434 1.0590 1.0573 1.0527 5.6884 10.0558 10.4145 10.5287 11.0150 1.0361 1.0362 1.0367 1.0599 1.0595 1.0596 1.0973 1.0973 1.0974 1.1035 1.1030 1.1036 1.1061 1.1061 1.1055 1.1005 0.0003 0.0017 0.0026 0.0026 0.0038 0.0126 0.0132 0.0152 0.0198 0.0365 0.0327 0.0358 0.0424 0.0457 0.0308 0.0325 0.0479 0.1898 0.2112 0.1718 0.1417 0.1889 0.2305 0.4357 0.4324 0.3670 0.6243 0.8779 1.1281 0.9553 1.0643 2.4878 2.0603 2.0834 1.1328 1.1486 1.1353 1.4476 0.7970 0.5646 0.5761 0.6612 1.1997 0.8653 1.2830 2.2825 1.7439 1.5320 1.8648 3.0836 4.3828 1.5774 1.5536 1.5289 5.9495 2.4097 1.3262 1.3237 1.3533 6.2123 1.6784 1.0769 1.0821 1.0763 4.8450 1.3831 1.4098 1.5089 1.3987 1.4054 1.4050 9.8836 1.3826 1.3994 1.3480 1.3381 1.3210 1.3167 1.3700 1.3724 1.3676 7.6422 14.5870 15.9070 16.6241 17.5153 5.4732 5.4747 5.4827 5.7378 5.7366 5.7472 6.1713 6.1717 6.1800 6.2291 6.2313 6.2491 6.3483 6.3539 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