Gaussian 09 GINC-KIMIK2070 CBGUSER 000171229 EM64L-G09RevD.01 24-Sep-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 226.1246999999999 0 1 AuxInfo=1/0/N:17,9,15,12,14,10,11,8,16,13,7,6,5,2,4,3,1/CRV:3.2,4.3,5.3,9.3,10.3,11.1,15.1,16.1/rA:28OOO1O1NNN1CCCCC3C3C3C2C3CHHHHHHHHHHH/rB:;;;;;;s1s5;s8;s2s9;s1s10;s5;s3s5s6;s12;s7s11;s4s6s14;s14;s8;s9;s9;s10;s11;s12;s2;s6;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17504.inp" -scrdir="/scratch/" chk=000171229.chk nprocshared=4 mem=3800MB #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 000171229 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 11 11 12 12 14 14 17 17 17 8 11 10 24 13 16 8 12 13 13 16 25 15 9 18 10 19 20 11 21 15 22 14 23 16 17 26 27 28 1.4336 1.4403 1.4258 0.9725 1.2327 1.2282 1.4337 1.3798 1.4014 1.3992 1.3865 1.0162 1.1603 1.5184 1.0969 1.5113 1.0969 1.0944 1.5239 1.0947 1.4682 1.0953 1.3387 1.0832 1.4871 1.495 1.0952 1.0949 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 8 8 12 13 13 16 1 1 1 5 5 9 8 8 8 10 10 19 2 2 2 9 9 11 1 1 1 10 10 15 5 5 14 3 3 5 12 12 16 4 4 6 14 14 14 26 26 27 1 2 5 5 5 6 6 6 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 13 13 13 14 14 14 16 16 16 17 17 17 17 17 17 11 24 12 13 13 16 25 25 5 9 18 9 18 18 10 19 20 19 20 20 9 11 21 11 21 21 10 15 22 15 22 22 14 23 23 5 6 6 16 17 17 6 14 14 26 27 28 27 28 28 109.1289 107.4413 117.7624 120.4974 121.7401 126.9832 116.4252 116.5916 109.4529 106.7615 107.3322 113.0472 109.8599 110.1843 102.0302 111.0648 111.6404 109.5701 114.3365 108.1381 108.7413 109.6469 107.7336 103.1541 113.3941 114.0286 106.6953 109.1651 107.461 112.0117 111.5746 109.76 123.7513 117.6964 118.5397 124.5332 121.1164 114.3504 118.3566 123.5998 118.0436 123.5781 121.6035 114.8184 111.9655 110.4397 110.4392 107.668 107.6648 108.5361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A51 A52 7 7 15 15 11 11 4 4 -1 -2 180.0104 estimate D2E/DX2|estimate D2E/DX2 179.9967 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 11 11 11 8 8 8 24 24 24 12 12 12 13 13 13 8 8 13 13 8 8 12 12 16 16 25 25 13 13 25 25 1 1 1 5 5 5 18 18 18 8 8 8 19 19 19 20 20 20 2 2 2 9 9 9 21 21 21 5 5 23 23 12 12 17 17 12 12 12 16 16 16 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 14 8 8 8 11 11 11 10 10 10 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 17 17 5 9 18 10 15 22 9 11 21 1 9 18 1 9 18 14 23 14 23 3 6 3 6 3 5 3 5 4 14 4 14 10 19 20 10 19 20 10 19 20 2 11 21 2 11 21 2 11 21 1 15 22 1 15 22 1 15 22 16 17 16 17 4 6 4 6 26 27 28 26 27 28 -138.7392 -16.0563 102.0745 -6.1523 115.0787 -125.9396 64.5225 176.6268 -58.7554 32.6891 -86.169 150.3023 -147.3223 93.8196 -29.7092 -179.9943 1.3199 0.0173 -178.6685 0.0083 179.9956 179.9964 -0.0163 179.9785 -0.0093 -0.0011 -179.9889 -179.9515 0.0313 0.0281 -179.9891 31.5133 -85.1719 154.0504 151.9188 35.2336 -85.5441 -84.7315 158.5833 37.8056 82.3453 -34.0081 -157.8375 -159.8937 83.7529 -40.0765 -38.3331 -154.6864 81.4841 -90.0015 150.5964 27.093 25.7064 -93.6958 142.8008 149.1167 29.7145 -93.7889 0.0068 179.9989 178.6823 -1.3257 179.9542 -0.029 -0.0383 179.9785 -0.0311 -120.0019 119.9354 179.961 59.9902 -60.0726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 168 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 7049 LenP2D= 23744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.42D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00226 0.00643 0.00832 0.01087 0.01403 0.01440 0.01509 0.01747 0.01790 0.02160 0.02447 0.03205 0.03643 0.04218 0.04371 0.05214 0.05363 0.05487 0.05857 0.06125 0.06359 0.06945 0.07156 0.07169 0.07289 0.07469 0.08367 0.08525 0.09085 0.10905 0.12396 0.14858 0.15416 0.16010 0.16016 0.16027 0.16294 0.16705 0.17078 0.21081 0.21858 0.22508 0.22887 0.24062 0.24983 0.25052 0.25322 0.28255 0.28933 0.29004 0.30112 0.32354 0.33068 0.33979 0.34041 0.34172 0.34222 0.34251 0.34261 0.34334 0.34385 0.35270 0.35868 0.36798 0.37474 0.41055 0.42597 0.43373 0.44206 0.44966 0.45368 0.49160 0.52881 0.56311 0.86518 0.90709 1.27320 RFO step: Lambda=-9.85642942D-08. 1 2 0.00048682 0.00000039 0.00000059 0.00000045 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 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 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 2.81602 2.80209 2.76622 1.87067 2.38577 2.38894 2.78325 2.64816 2.68284 2.64370 2.69895 1.93742 2.25448 2.92348 2.08130 2.91472 2.08892 2.08273 2.93629 2.09179 2.79876 2.08488 2.59601 2.06572 2.78356 2.84980 2.08441 2.08814 2.08818 1.90194 1.91710 2.10852 2.04538 2.12921 2.23789 2.01565 2.02961 1.89916 1.84576 1.89836 2.00037 1.86008 1.95804 1.80378 1.92934 1.94694 1.91949 1.97095 1.89267 1.96787 1.82671 1.94589 1.78219 1.97198 1.95788 1.85281 1.91308 1.88553 1.95290 1.92258 1.93402 2.15382 2.00876 2.11994 2.15062 2.15235 1.98005 2.07015 2.15353 2.05938 2.09472 2.19331 1.99514 1.94548 1.93080 1.93203 1.89747 1.90011 1.85530 3.10686 3.14433 -2.33845 -0.18135 1.92495 -0.22780 1.88442 -2.28970 1.10810 3.03104 -1.13171 0.82050 -1.24138 2.86483 -2.30825 1.91306 -0.26391 -3.14069 -0.03783 -0.01257 3.09029 -0.02576 3.13452 3.12885 0.00594 -3.11599 0.00690 0.01702 3.13991 3.13189 -0.01253 -0.00106 3.13770 0.51827 -1.53495 2.64083 2.61014 0.55691 -1.55049 -1.54872 2.68124 0.57384 1.31153 -0.63906 -2.74553 -2.91154 1.42105 -0.68542 -0.79478 -2.74537 1.43134 -1.51308 2.68373 0.52410 0.54134 -1.54503 2.57853 2.65758 0.57121 -1.58842 0.00614 3.13097 -3.09433 0.03049 -3.13918 0.00543 0.01827 -3.12031 0.01400 -2.09951 2.13171 3.13892 1.02542 -1.02655 0.00001 0.00007 0.00005 0.00001 -0.00005 -0.00005 -0.00008 -0.00002 0.00006 0.00003 0.00005 0.00002 0.00009 0.00004 0.00001 0.00003 0.00001 0.00001 -0.00005 0.00001 0.00003 0.00001 0.00004 0.00002 0.00004 -0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00003 -0.00001 0.00003 0.00000 -0.00003 0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 0.00025 0.00009 -0.00001 -0.00005 -0.00007 -0.00023 -0.00010 0.00019 -0.00002 0.00018 0.00004 0.00004 -0.00003 0.00002 0.00009 0.00006 0.00003 -0.00016 0.00002 -0.00002 0.00003 0.00010 0.00005 0.00008 -0.00002 0.00007 0.00000 0.00001 -0.00012 -0.00012 -0.00014 0.00013 0.00002 0.00014 0.00002 -0.00016 -0.00007 -0.00001 0.00004 0.00007 0.00004 -0.00007 -0.00008 0.00003 0.00016 -0.00003 0.00003 -0.00011 -0.00004 -0.00007 0.00006 0.00003 -0.00003 0.00004 -0.00002 0.00000 -0.00018 0.00000 0.00023 -0.00004 0.00010 0.00010 -0.00021 0.00008 0.00004 -0.00012 -0.00006 0.00003 0.00003 -0.00009 0.00017 -0.00008 -0.00003 0.00003 0.00002 -0.00005 -0.00006 0.00009 -0.00006 -0.00002 -0.00023 -0.00020 -0.00027 0.00004 0.00003 -0.00013 0.00117 0.00116 0.00120 0.00071 0.00073 0.00074 0.00046 0.00048 0.00049 -0.00021 -0.00025 0.00005 0.00001 0.00026 0.00013 0.00001 -0.00012 0.00026 0.00040 -0.00012 0.00001 -0.00034 -0.00054 0.00005 -0.00016 0.00025 0.00031 0.00032 0.00019 0.00025 0.00026 0.00025 0.00031 0.00031 -0.00035 -0.00027 -0.00032 -0.00036 -0.00029 -0.00034 -0.00050 -0.00042 -0.00047 0.00020 0.00021 0.00009 0.00014 0.00015 0.00004 0.00014 0.00016 0.00004 -0.00020 -0.00012 -0.00016 -0.00008 0.00019 0.00041 0.00011 0.00033 0.00001 0.00007 -0.00008 0.00009 0.00015 0.00001 -0.00003 0.00002 0.00008 0.00003 -0.00005 -0.00003 -0.00010 0.00002 -0.00002 0.00007 0.00000 0.00001 0.00002 0.00010 0.00003 0.00001 -0.00001 -0.00001 -0.00005 0.00000 0.00007 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00006 -0.00002 0.00014 -0.00010 -0.00004 0.00005 -0.00014 0.00008 -0.00006 0.00002 -0.00005 0.00012 0.00009 -0.00014 -0.00003 0.00005 -0.00001 -0.00001 -0.00007 0.00007 -0.00005 0.00011 0.00002 0.00000 -0.00011 0.00005 0.00012 -0.00005 -0.00002 -0.00001 0.00004 -0.00007 0.00006 -0.00005 -0.00001 -0.00005 0.00007 -0.00002 0.00000 0.00004 -0.00004 0.00004 0.00001 -0.00005 0.00004 -0.00002 0.00005 -0.00005 -0.00001 -0.00001 0.00009 0.00006 -0.00040 -0.00028 -0.00045 0.00030 0.00032 0.00019 0.00111 0.00115 0.00128 -0.00023 -0.00029 -0.00026 -0.00004 -0.00010 -0.00008 0.00019 0.00021 0.00000 0.00001 -0.00014 -0.00015 0.00004 0.00003 -0.00004 -0.00003 -0.00005 -0.00004 -0.00009 0.00000 -0.00008 0.00001 0.00014 0.00014 0.00003 0.00014 0.00015 0.00004 0.00025 0.00026 0.00015 0.00016 0.00006 0.00006 0.00020 0.00010 0.00009 0.00023 0.00013 0.00013 -0.00017 -0.00017 -0.00011 -0.00019 -0.00019 -0.00013 -0.00029 -0.00030 -0.00023 -0.00003 -0.00003 -0.00005 -0.00005 0.00012 0.00003 0.00012 0.00003 0.00001 0.00006 0.00006 0.00001 0.00006 0.00006 0.00018 0.00027 0.00018 0.00002 -0.00010 -0.00010 -0.00033 -0.00008 0.00017 0.00005 0.00017 0.00005 0.00006 0.00007 0.00005 0.00010 0.00005 0.00002 -0.00021 0.00002 0.00004 0.00003 0.00007 0.00005 0.00011 -0.00003 0.00007 0.00000 0.00001 -0.00018 -0.00014 -0.00001 0.00003 -0.00002 0.00019 -0.00012 -0.00007 -0.00014 0.00001 0.00000 0.00019 0.00014 -0.00021 -0.00011 0.00008 0.00015 -0.00004 -0.00005 -0.00004 -0.00010 0.00004 0.00009 0.00004 -0.00014 0.00008 0.00010 -0.00006 -0.00020 0.00000 0.00027 -0.00011 0.00016 0.00006 -0.00022 0.00003 0.00012 -0.00015 -0.00006 0.00008 -0.00001 -0.00006 0.00019 -0.00013 0.00001 0.00002 0.00006 -0.00010 -0.00007 0.00008 0.00002 0.00004 -0.00063 -0.00048 -0.00072 0.00033 0.00035 0.00007 0.00228 0.00231 0.00248 0.00048 0.00044 0.00048 0.00042 0.00038 0.00042 -0.00002 -0.00005 0.00005 0.00002 0.00012 -0.00003 0.00006 -0.00009 0.00022 0.00037 -0.00017 -0.00002 -0.00043 -0.00054 -0.00003 -0.00015 0.00039 0.00046 0.00035 0.00034 0.00040 0.00029 0.00050 0.00057 0.00046 -0.00018 -0.00020 -0.00026 -0.00016 -0.00019 -0.00024 -0.00027 -0.00029 -0.00035 0.00003 0.00004 -0.00002 -0.00005 -0.00004 -0.00009 -0.00015 -0.00014 -0.00019 -0.00023 -0.00015 -0.00021 -0.00012 0.00031 0.00044 0.00023 0.00036 0.00002 0.00013 -0.00002 0.00011 0.00021 0.00007 2.81620 2.80236 2.76640 1.87068 2.38567 2.38884 2.78291 2.64808 2.68302 2.64375 2.69913 1.93747 2.25454 2.92355 2.08135 2.91482 2.08897 2.08275 2.93608 2.09181 2.79881 2.08491 2.59608 2.06577 2.78367 2.84977 2.08448 2.08814 2.08819 1.90176 1.91696 2.10851 2.04541 2.12920 2.23809 2.01553 2.02954 1.89903 1.84577 1.89836 2.00056 1.86021 1.95783 1.80367 1.92943 1.94709 1.91945 1.97090 1.89263 1.96778 1.82675 1.94598 1.78223 1.97185 1.95797 1.85291 1.91302 1.88533 1.95290 1.92285 1.93392 2.15398 2.00882 2.11972 2.15066 2.15247 1.97991 2.07009 2.15361 2.05937 2.09467 2.19350 1.99501 1.94549 1.93082 1.93209 1.89737 1.90004 1.85539 3.10689 3.14437 -2.33908 -0.18183 1.92423 -0.22746 1.88477 -2.28963 1.11038 3.03334 -1.12923 0.82098 -1.24094 2.86531 -2.30783 1.91344 -0.26350 -3.14071 -0.03787 -0.01252 3.09031 -0.02564 3.13450 3.12890 0.00585 -3.11577 0.00726 0.01685 3.13988 3.13146 -0.01307 -0.00110 3.13756 0.51866 -1.53450 2.64117 2.61047 0.55732 -1.55020 -1.54822 2.68181 0.57429 1.31135 -0.63926 -2.74579 -2.91171 1.42086 -0.68566 -0.79505 -2.74566 1.43100 -1.51306 2.68377 0.52409 0.54129 -1.54507 2.57843 2.65743 0.57107 -1.58861 0.00590 3.13082 -3.09454 0.03037 -3.13886 0.00587 0.01850 -3.11996 0.01402 -2.09938 2.13169 3.13903 1.02563 -1.02648 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000020 0.002234 0.000487 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.111207e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 11 11 12 12 14 14 17 17 17 8 11 10 24 13 16 8 12 13 13 16 25 15 9 18 10 19 20 11 21 15 22 14 23 16 17 26 27 28 1.4902 1.4828 1.4638 0.9899 1.2625 1.2642 1.4728 1.4013 1.4197 1.399 1.4282 1.0252 1.193 1.547 1.1014 1.5424 1.1054 1.1021 1.5538 1.1069 1.481 1.1033 1.3737 1.0931 1.473 1.508 1.103 1.105 1.105 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 8 10 8 8 12 13 13 16 1 1 1 5 5 9 8 8 8 10 10 19 2 2 2 9 9 11 1 1 1 10 10 15 5 5 14 3 3 5 12 12 16 4 4 6 14 14 14 26 26 27 1 2 5 5 5 6 6 6 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 13 13 13 14 14 14 16 16 16 17 17 17 17 17 17 11 24 12 13 13 16 25 25 5 9 18 9 18 18 10 19 20 19 20 20 9 11 21 11 21 21 10 15 22 15 22 22 14 23 23 5 6 6 16 17 17 6 14 14 26 27 28 27 28 28 108.9729 109.8415 120.809 117.1917 121.995 128.2219 115.4882 116.2882 108.814 105.7541 108.768 114.613 106.5745 112.1875 103.349 110.5433 111.5512 109.9788 112.9269 108.442 112.7508 104.6628 111.4913 102.1121 112.9864 112.1785 106.1582 109.6115 108.0327 111.893 110.1559 110.8114 123.4047 115.0936 121.4637 123.2217 123.3205 113.4485 118.6111 123.3882 117.994 120.0187 125.6677 114.3134 111.4676 110.6268 110.6971 108.717 108.8684 106.3011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A51 7 15 11 4 -1 178.0101 -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 11 11 11 8 8 8 24 24 24 12 12 12 13 13 13 8 8 13 13 8 8 12 12 16 16 25 25 13 13 25 25 1 1 1 5 5 5 18 18 18 8 8 8 19 19 19 20 20 20 2 2 2 9 9 9 21 21 21 5 5 23 23 12 12 17 17 12 12 12 16 16 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 8 8 8 11 11 11 10 10 10 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 17 5 9 18 10 15 22 9 11 21 1 9 18 1 9 18 14 23 14 23 3 6 3 6 3 5 3 5 4 14 4 14 10 19 20 10 19 20 10 19 20 2 11 21 2 11 21 2 11 21 1 15 22 1 15 22 1 15 22 16 17 16 17 4 6 4 6 26 27 28 26 27 -133.9833 -10.3908 110.2913 -13.0518 107.9692 -131.1901 63.4894 173.6657 -64.8423 47.0112 -71.1257 164.1427 -132.2527 109.6104 -15.1212 -179.9483 -2.1673 -0.7203 177.0606 -1.4757 179.595 179.2698 0.3404 -178.5329 0.3952 0.9754 179.9035 179.444 -0.7179 -0.0609 179.7771 29.6947 -87.9463 151.3082 149.5499 31.9088 -88.8367 -88.735 153.6239 32.8784 75.1452 -36.6154 -157.3073 -166.8192 81.4203 -39.2716 -45.5376 -157.2981 82.01 -86.6934 153.7663 30.0288 31.0165 -88.5239 147.7386 152.2682 32.7279 -91.0097 0.3516 179.3911 -177.2923 1.7472 -179.8615 0.3111 1.0467 -178.7807 0.802 -120.2931 122.138 179.8471 58.752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.1246999999999 AuxInfo=1/0/N:17,9,15,12,14,10,11,8,16,13,7,6,5,2,4,3,1/CRV:3.2,4.3,5.3,9.3,10.3,11.1,15.1,16.1/rA:28OOO1O1NNN1CCCCC3C3C3C2C3CHHHHHHHHHHH/rB:;;;;;;s1s5;s8;s2s9;s1s10;s5;s3s5s6;s12;s7s11;s4s6s14;s14;s8;s9;s9;s10;s11;s12;s2;s6;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.090064 0.000000 4.116097 5.008184 0.000000 6.069720 8.373177 4.598798 0.000000 2.340868 4.356180 2.332899 4.044482 0.000000 4.632624 6.490444 2.293499 2.305393 2.353470 0.000000 3.386668 4.730022 6.990277 7.580667 4.831855 6.904072 0.000000 1.433573 2.952890 2.836410 5.477011 1.433717 3.690911 4.305748 0.000000 2.369822 2.387831 3.565846 6.227236 2.462819 4.508807 4.087345 1.518372 0.000000 2.378595 1.425800 4.838978 7.499697 3.619511 5.862311 3.497636 2.355032 1.511336 0.000000 1.440271 2.411688 5.164894 7.234020 3.481895 5.833739 2.628479 2.341520 2.377950 1.523897 0.000000 2.657480 5.187678 3.574747 3.549757 1.379828 2.706134 4.273736 2.408831 3.216916 4.174417 3.708095 0.000000 3.593068 5.151824 1.232742 3.610793 1.401445 1.399198 6.218267 2.461505 3.337554 4.658142 4.746783 2.429515 0.000000 3.959480 6.499873 4.094456 2.373734 2.397578 2.421792 5.227931 3.669395 4.423522 5.475272 5.019180 1.338650 2.861908 0.000000 2.370338 3.655323 6.112730 7.313988 4.085146 6.320068 1.160255 3.327469 3.181864 2.480946 1.468224 3.816740 5.462613 4.968132 0.000000 4.884728 7.149946 3.594070 1.228249 2.816233 1.386530 6.606809 4.248893 5.038224 6.299518 6.055065 2.427893 2.492868 1.487148 6.233876 0.000000 4.887490 7.571682 5.588953 2.846836 3.784743 3.785501 5.320348 4.901754 5.541368 6.414932 5.782718 2.498425 4.356636 1.495032 5.372840 2.556815 0.000000 2.048211 2.852125 2.508434 5.968421 2.080187 3.945335 5.218204 1.096875 2.158216 2.803139 2.920152 3.277416 2.587793 4.432365 4.155741 4.760129 5.753200 0.000000 2.847124 3.312596 4.008934 5.848458 2.588920 4.441194 3.743503 2.169341 1.096948 2.144310 2.808848 2.939980 3.526407 4.005935 3.099471 4.732042 4.964987 3.052719 0.000000 3.299117 2.561957 3.291620 6.520271 2.955212 4.612138 5.131665 2.174565 1.094388 2.201141 3.347166 3.940990 3.398409 5.025209 4.236916 5.365936 6.254599 2.394112 1.774379 0.000000 3.309223 2.045007 5.714407 8.133368 4.454472 6.627079 3.381734 3.331208 2.190039 1.094684 2.208879 4.844844 5.499541 6.081997 2.615062 6.973429 6.885204 3.859942 2.416696 2.729925 0.000000 2.054484 2.488852 5.812369 8.095448 4.315949 6.645825 3.170987 3.098271 3.278290 2.179362 1.095347 4.601532 5.510774 5.900490 2.107813 6.916271 6.637356 3.377650 3.853428 4.115876 2.792877 0.000000 2.297954 4.954335 4.441234 4.447755 2.113454 3.788771 3.240508 2.569968 3.192609 3.800570 3.088467 1.083221 3.390173 2.085888 2.893428 3.416833 2.699648 3.564789 2.842634 4.124046 4.364028 3.982746 0.000000 3.864533 0.972452 5.073084 8.654978 4.734699 6.697669 5.384464 3.429666 2.572803 1.951853 3.248090 5.658846 5.357689 6.920926 4.375901 7.450269 8.049310 3.277261 3.445507 2.357218 2.269307 3.439089 5.526492 0.000000 5.535868 7.184003 2.492749 2.523341 3.268594 1.016241 7.904925 4.509601 5.277629 6.671027 6.739814 3.722374 2.063031 3.343716 7.297334 2.053453 4.599594 4.599150 5.259608 5.215553 7.441109 7.521681 4.804953 7.310874 0.000000 4.600531 7.312429 6.105218 3.925843 4.026611 4.579193 4.463850 4.886740 5.437020 6.082184 5.307550 2.647334 4.888074 2.158557 4.675516 3.492933 1.095164 5.823819 4.829104 6.284603 6.466828 6.123667 2.386373 7.858390 5.477252 0.000000 5.466837 8.316243 6.047919 2.840880 4.408600 4.123018 6.085123 5.563280 6.390552 7.234946 6.479352 3.208537 4.841249 2.139439 6.124555 2.840253 1.094894 6.306020 5.918746 7.098806 7.783591 7.237120 3.460533 8.845446 4.827774 1.768057 0.000000 5.698767 8.163922 6.047843 2.842386 4.408368 4.123207 5.846218 5.562905 5.989811 6.951887 6.487278 3.208204 4.841164 2.139465 5.996954 2.840854 1.094936 6.448178 5.269041 6.615467 7.310412 7.416103 3.448615 8.549080 4.828098 1.768055 1.777612 0.000000 0.8087713 0.3218110 0.2426905 -14.05984 -14.04469 -10.05959 -10.02561 -10.02255 -10.01634 -10.00409 -9.97268 -9.96264 -9.94034 -9.92704 -9.89544 -1.03569 -1.01361 -0.98902 -0.98035 -0.92528 -0.88233 -0.87425 -0.77040 -0.76603 -0.73832 -0.66209 -0.64815 -0.62733 -0.61189 -0.57722 -0.55199 -0.53347 -0.51631 -0.50207 -0.48920 -0.47282 -0.46178 -0.45098 -0.42847 -0.41300 -0.40581 -0.39070 -0.38949 -0.38247 -0.37057 -0.36286 -0.35970 -0.34585 -0.33859 -0.33734 -0.33332 -0.33059 -0.32212 -0.31202 -0.26655 -0.26267 -0.25648 -0.25242 -0.21866 -0.21467 -0.07017 -0.05486 -0.04098 -0.03480 0.00469 0.04662 0.05135 0.06084 0.06741 0.07251 0.07901 0.08476 0.09071 0.10299 0.10720 0.12707 0.12762 0.13713 0.14210 0.15748 0.16364 0.17147 0.17562 0.18067 0.18892 0.19867 0.20779 0.21692 0.22418 0.22990 0.24253 0.25365 0.26168 0.26622 0.27613 0.28828 0.29550 0.29987 0.30554 0.31165 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 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 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 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 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0.13987 0.23457 0.51434 0.18467 0.51295 0.23169 0.51127 0.19656 0.52067 0.20999 0.50776 0.18440 0.51344 0.19911 0.49456 0.14794 0.48487 0.15427 0.51309 0.26723 0.50928 0.24113 0.50973 0.24396 4.1051 -1.7132 -2.2706 4.9943 -109.9011 -110.3119 -95.8987 -7.5061 -6.7823 7.1730 -4.5306 -4.9413 9.4719 -7.5061 -6.7823 7.1730 101.4451 -11.7319 0.1817 -23.3446 -56.2217 -6.7632 7.6580 -7.7351 -3.2864 20.1513 -4261.4187 -1701.3652 -242.1065 147.5408 -82.3688 -162.6537 48.5146 2.9850 -2.3381 -886.8748 -619.2436 -281.3265 87.3086 -12.1568 -3.0841 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 0 226.1246999999999 AuxInfo=1/0/N:17,9,15,12,14,10,11,8,16,13,7,6,5,2,4,3,1/CRV:3.2,4.3,5.3,9.3,10.3,11.1,15.1,16.1/rA:28OOO1O1NNN1CCCCC3C3C3C2C3CHHHHHHHHHHH/rB:;;;;;;s1s5;s8;s2s9;s1s10;s5;s3s5s6;s12;s7s11;s4s6s14;s14;s8;s9;s9;s10;s11;s12;s2;s6;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.043490 0.000000 4.001742 5.142161 0.000000 6.242178 8.582125 4.675041 0.000000 2.409454 4.479806 2.360813 4.114658 0.000000 4.642250 6.643106 2.343392 2.333344 2.356559 0.000000 3.449466 4.802282 6.952021 7.574468 4.745478 6.824696 0.000000 1.490175 3.020887 2.796151 5.587212 1.472830 3.707517 4.307382 0.000000 2.421942 2.503612 3.781449 6.396787 2.541752 4.669251 4.048896 1.547038 0.000000 2.428050 1.463821 4.981604 7.701280 3.720604 6.008492 3.560462 2.423670 1.542404 0.000000 1.482804 2.389272 5.179224 7.402810 3.551638 5.894812 2.673660 2.419944 2.408132 1.553819 0.000000 2.873693 5.304042 3.630817 3.634768 1.401348 2.720556 4.148438 2.499444 3.219965 4.252881 3.821381 0.000000 3.570858 5.308426 1.262495 3.657171 1.419699 1.398984 6.164728 2.468967 3.523533 4.810757 4.804711 2.467300 0.000000 4.183860 6.659077 4.172871 2.437085 2.443498 2.437601 5.138333 3.781081 4.486883 5.603968 5.167541 1.373748 2.910485 0.000000 2.422061 3.676798 6.096607 7.402514 4.061224 6.308721 1.193020 3.349409 3.155856 2.514757 1.481041 3.801454 5.458003 4.999919 0.000000 5.006150 7.322581 3.687280 1.264171 2.853294 1.428224 6.518796 4.326116 5.167685 6.452040 6.165982 2.448444 2.543505 1.472996 6.246111 0.000000 5.175146 7.726492 5.680649 2.933889 3.840762 3.820917 5.229870 5.035019 5.571235 6.531447 5.957880 2.538015 4.418248 1.508048 5.427687 2.555237 0.000000 2.118903 2.998974 2.275317 5.978890 2.075507 3.844007 5.293212 1.101377 2.212070 2.933046 3.079146 3.358731 2.463374 4.507605 4.252220 4.759511 5.872096 0.000000 2.914690 3.437098 4.284438 6.030654 2.646763 4.639193 3.638485 2.194414 1.105407 2.183123 2.821608 2.862233 3.747537 4.014328 3.031677 4.859451 4.909916 3.086993 0.000000 3.352618 2.715460 3.635444 6.701893 3.060847 4.834183 5.095776 2.204690 1.102133 2.217691 3.385777 3.941113 3.660446 5.080758 4.218424 5.521917 6.258345 2.437509 1.790930 0.000000 3.368753 2.134318 5.926146 8.344717 4.552113 6.807522 3.436494 3.401767 2.222107 1.106926 2.222204 4.879396 5.690725 6.175625 2.634265 7.127549 6.940280 3.992122 2.451973 2.749641 0.000000 2.104460 2.418527 5.821676 8.293445 4.429761 6.723436 3.244374 3.219365 3.329468 2.193846 1.103272 4.777041 5.584169 6.103157 2.138172 7.061000 6.879130 3.613563 3.877162 4.179995 2.773431 0.000000 2.557887 4.999597 4.469948 4.572632 2.111405 3.810129 3.071535 2.634033 3.089732 3.799133 3.178231 1.093133 3.414679 2.156330 2.845207 3.459932 2.793581 3.661057 2.613625 4.014137 4.291461 4.149539 0.000000 3.843842 0.989914 5.253590 8.908050 4.883636 6.901997 5.537280 3.491165 2.729491 2.026419 3.273968 5.797458 5.557902 7.110689 4.467722 7.669184 8.231870 3.349174 3.655345 2.541996 2.444591 3.398322 5.589745 0.000000 5.513720 7.349014 2.537050 2.520842 3.278433 1.025238 7.841226 4.518323 5.473377 6.836534 6.795892 3.745794 2.059780 3.362819 7.293492 2.094744 4.637941 4.465177 5.512930 5.492915 7.660491 7.581755 4.835067 7.534876 0.000000 4.929441 7.436016 6.184156 4.017894 4.070895 4.606998 4.349950 5.018335 5.402967 6.155969 5.485951 2.670478 4.941726 2.169885 4.726341 3.491684 1.103022 5.971975 4.669750 6.212052 6.449653 6.385647 2.467651 7.999791 5.511113 0.000000 5.709940 8.459949 6.144555 2.920054 4.472248 4.158837 5.892728 5.701508 6.430731 7.335555 6.607439 3.259119 4.903974 2.160853 6.100242 2.840261 1.104995 6.453423 5.865985 7.141775 7.815007 7.437929 3.550269 9.022759 4.862618 1.794409 0.000000 6.038306 8.377492 6.156719 2.910434 4.485440 4.172073 5.921046 5.718415 6.072008 7.139787 6.745227 3.269933 4.919667 2.161756 6.182003 2.841826 1.105017 6.548675 5.301564 6.640943 7.459238 7.726451 3.581932 8.791047 4.875873 1.796126 1.768483 0.000000 0.7942042 0.3097987 0.2361549 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= 187 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 7020 LenP2D= 23537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.49D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -851.351998926306 -850.967883100049 0.384115826258 -851.620592846115 -0.652709746067 -851.719597001563 -0.099004155448 -851.731902775754 -0.012305774190 -851.740507772269 -0.008604996516 -851.741729414576 -0.001221642307 -851.741782462954 -0.000053048379 -851.741788911303 -0.000006448348 -851.741790838188 -0.000001926885 -851.741797885979 -0.000007047791 -851.741797748598 0.000000137381 -851.741798062612 -0.000000314014 -851.741798139017 -0.000000076405 -851.741798158568 -0.000000019551 -851.741798160118 -0.000000001550 -851.741798160215 -0.000000000097 -851.741798160222 -0.000000000006 -851.741798160223 -0.000000000002 -851.741798160 19 8.491842790517e+02 -4.443276652087e+03 1.516323893354e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 498073600 MDV= 326289443 LenX= 326289443 LenY= 326252138 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.61507901e+00 -6.74010411e-01 -8.93334082e-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 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.007224114 0.010691015 0.021276026 0.015168411 -0.009193154 0.028911730 0.015768316 -0.040903798 0.000768033 -0.055119363 0.004914806 -0.005922115 -0.014051679 0.002879299 0.004230118 0.005458292 -0.006458235 0.000195909 -0.000250290 0.067834294 -0.022941612 0.001780676 -0.030852792 -0.000167502 -0.005729470 0.007800004 -0.014708417 0.007788233 -0.003610952 -0.021446710 0.013573000 0.008292762 0.005038582 0.013698120 0.013053045 -0.004674729 -0.010520277 0.020854568 0.001974232 -0.026548540 -0.002330788 -0.002724136 0.003134975 -0.058388594 0.018583199 0.040704956 0.026517947 0.005120300 0.002019299 0.000884262 -0.000151058 -0.005023230 -0.006633591 -0.000018983 -0.005563420 0.004000883 -0.002626148 0.001405315 -0.003768527 -0.001888016 0.000673332 0.011552174 -0.005452291 0.007168367 -0.001566064 0.001930174 0.007814323 -0.000921567 0.003117348 0.003382690 -0.013134646 -0.007695701 -0.003111534 -0.007465947 -0.000162599 0.005983548 0.001945116 0.000691830 -0.006397130 0.001931270 0.002311690 -0.005982807 0.002077211 -0.003569155 0.067834294 0.016539769 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -851.764350350229 -851.764371516417 -0.000021166188 -851.764370959639 0.000000556778 -851.764371828146 -0.000000868507 -851.764371867736 -0.000000039590 -851.764371904076 -0.000000036340 -851.764371905921 -0.000000001844 -851.764371906168 -0.000000000247 -851.764371906181 -0.000000000013 -851.764371906163 0.000000000018 -851.764371906 10 8.479145452406e+02 -4.401805416556e+03 1.496499704712e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 498073600 MDV= 326289443 LenX= 326289443 LenY= 326252138 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= 18528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.812537 -18.803608 -18.763517 -18.753905 -14.085143 -14.063467 -14.049661 -10.060845 -10.024800 -10.024750 -10.024590 -10.010982 -9.978244 -9.977603 -9.950069 -9.940870 -9.903725 -1.007674 -0.993595 -0.969460 -0.963759 -0.911047 -0.869306 -0.863658 -0.763279 -0.759315 -0.730611 -0.661322 -0.639499 -0.628240 -0.604587 -0.571700 -0.539971 -0.528205 -0.508762 -0.491225 -0.480259 -0.463752 -0.452748 -0.445893 -0.426643 -0.411305 -0.398377 -0.389001 -0.385726 -0.380075 -0.372251 -0.361473 -0.355176 -0.345127 -0.340335 -0.333479 -0.332868 -0.325203 -0.320026 -0.310155 -0.266766 -0.265285 -0.254826 -0.248190 -0.222684 -0.218819 -0.086436 -0.065756 -0.047901 -0.045409 0.000670 0.032503 0.043900 0.050151 0.056029 0.067926 0.071634 0.077057 0.083953 0.093018 0.094128 0.114476 0.117622 0.128787 0.130731 0.148718 0.156637 0.165933 0.166816 0.172618 0.177175 0.186099 0.200103 0.210912 0.218454 0.221551 0.232822 0.243877 0.252707 0.256753 0.268193 0.282875 0.290778 0.293555 0.300211 0.306524 0.315850 0.328413 0.331549 0.337363 0.350442 0.355646 0.361120 0.366878 0.372129 0.391798 0.393324 0.411865 0.423275 0.441211 0.450151 0.453605 0.462155 0.465743 0.484495 0.502017 0.504769 0.530754 0.537045 0.565702 0.570470 0.588235 0.600147 0.616655 0.633013 0.646798 0.667206 0.707765 0.734953 0.755365 0.766028 0.771857 0.777667 0.799677 0.813950 0.820379 0.833173 0.840816 0.861109 0.864497 0.872156 0.885756 0.913697 0.940836 0.955720 0.976829 0.986267 1.008401 1.049397 1.052258 1.065348 1.075541 1.087415 1.100088 1.109351 1.135936 1.169022 1.219992 1.243953 1.266133 1.283418 1.330174 1.366040 1.397942 1.513248 1.659381 1.697383 1.709779 1.756187 22.293514 22.371363 22.391210 22.482339 22.511733 22.533772 22.578857 22.604909 22.612015 22.720122 31.446039 31.453811 31.469174 41.482501 41.520061 41.527898 41.549903 29.116839 29.117928 29.117579 29.117369 22.044453 22.043537 22.047716 15.958664 15.958074 15.959927 15.956810 15.959867 15.948617 15.954533 15.955094 15.954448 15.956253 2.192169 2.338907 2.579327 2.556124 2.260627 2.231198 2.219596 1.710755 1.750636 1.695650 1.607695 1.798273 1.582963 1.644278 1.778764 1.388278 1.462649 1.548865 1.383892 1.403708 1.656642 1.592968 1.308795 1.617344 1.467714 1.568521 2.069655 1.210234 1.266039 1.948652 1.726642 1.576031 1.421685 1.736621 2.054890 1.915505 1.674798 1.550924 1.962329 2.185208 2.346139 2.173396 2.379206 2.385771 1.859500 1.871612 1.998652 2.138728 1.886578 1.488777 1.953451 1.794687 1.900749 1.883298 1.600542 1.994555 1.566127 1.401840 1.495655 1.686594 2.134122 1.627243 1.867898 1.829621 1.418648 1.307261 1.655664 1.726613 1.470606 1.460715 1.766675 1.835756 1.476719 1.813433 1.557573 1.812378 1.110410 1.633302 1.709188 1.789113 2.015935 1.521349 1.724489 2.216628 1.698174 1.830585 2.090923 1.807932 1.889767 2.546910 1.763874 1.981709 1.699719 1.952359 1.709905 1.864862 1.722623 1.719658 2.324955 2.153090 2.371746 2.022586 1.810867 2.218014 2.883122 1.781122 2.126386 2.874855 2.155131 2.461821 2.041940 2.071196 2.200510 2.277053 2.168258 2.527234 2.596550 2.540072 3.006297 2.678845 2.699144 2.658366 2.913657 2.836517 3.048403 2.796550 2.878515 3.590517 2.715881 2.675205 2.753256 3.026155 2.898805 2.978755 3.081490 3.080091 2.869913 2.709171 2.839336 2.639267 2.920010 2.937346 2.822966 2.843833 2.750726 2.835602 3.028331 2.857835 3.141039 3.024009 3.681027 3.412498 3.425351 3.723348 5.112819 5.175807 4.948989 5.261368 57.404498 57.412931 57.403132 57.412535 57.398648 57.393276 57.395480 57.374129 57.396387 57.398518 80.074054 80.066979 80.069443 105.847930 105.843736 105.844760 105.843169 8.479145452406D+02 PT3448.600S 2017-09-24T22:13:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N N N C C C C C C C C C C H H H H H H H H H H H -0.239533 -0.410660 -0.241863 -0.217423 -0.136017 -0.387483 0.035046 -0.034756 -0.567551 -0.178448 -0.067575 -0.218773 0.192897 0.207621 -0.194337 0.077163 -0.765384 0.300985 0.255358 0.292161 0.269337 0.307844 0.287444 0.357492 0.360865 0.219683 0.249595 0.246310 0.00000 -14.06347 -14.04966 -10.06084 -10.02480 -10.02475 -10.02459 -10.01098 -9.97824 -9.97760 -9.95007 -9.94087 -9.90372 -1.00767 -0.99360 -0.96946 -0.96376 -0.91105 -0.86931 -0.86366 -0.76328 -0.75931 -0.73061 -0.66132 -0.63950 -0.62824 -0.60459 -0.57170 -0.53997 -0.52821 -0.50876 -0.49123 -0.48026 -0.46375 -0.45275 -0.44589 -0.42664 -0.41130 -0.39838 -0.38900 -0.38573 -0.38008 -0.37225 -0.36147 -0.35518 -0.34513 -0.34033 -0.33348 -0.33287 -0.32520 -0.32003 -0.31015 -0.26677 -0.26528 -0.25483 -0.24819 -0.22268 -0.21882 -0.08644 -0.06576 -0.04790 -0.04541 0.00067 0.03250 0.04390 0.05015 0.05603 0.06793 0.07163 0.07706 0.08395 0.09302 0.09413 0.11448 0.11762 0.12879 0.13073 0.14872 0.15664 0.16593 0.16682 0.17262 0.17718 0.18610 0.20010 0.21091 0.21845 0.22155 0.23282 0.24388 0.25271 0.25675 0.26819 0.28287 0.29078 0.29356 0.30021 0.30652 0.31585 0.32841 0.33155 0.33736 0.35044 0.35565 0.36112 0.36688 0.37213 0.39180 0.39332 0.41186 0.42328 0.44121 0.45015 0.45360 0.46215 0.46574 0.48449 0.50202 0.50477 0.53075 0.53705 0.56570 0.57047 0.58823 0.60015 0.61665 0.63301 0.64680 0.66721 0.70776 0.73495 0.75536 0.76603 0.77186 0.77767 0.79968 0.81395 0.82038 0.83317 0.84082 0.86111 0.86450 0.87216 0.88576 0.91370 0.94084 0.95572 0.97683 0.98627 1.00840 1.04940 1.05226 1.06535 1.07554 1.08741 1.10009 1.10935 1.13594 1.16902 1.21999 1.24395 1.26613 1.28342 1.33017 1.36604 1.39794 1.51325 1.65938 1.69738 1.70978 1.75619 22.29351 22.37136 22.39121 22.48234 22.51173 22.53377 22.57886 22.60491 22.61202 22.72012 31.44604 31.45381 31.46917 41.48250 41.52006 41.52790 41.54990 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 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6PZ 18 H 1S 2S 19 H 1S 2S 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 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 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 N 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 H 1S|2S|19 H 1S|2S|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 1.13247 0.85922 0.95356 0.92702 1.02523 1.21432 1.14804 0.23609 0.37791 0.36659 1.13235 0.85945 0.94575 0.92114 1.28622 1.01126 1.14162 0.48797 0.25257 0.39334 1.13252 0.85919 0.97287 0.85887 1.28347 1.02763 1.07031 0.43243 0.23185 0.39669 1.13253 0.85915 0.97589 0.85625 1.04765 1.29983 1.02378 0.21922 0.44527 0.37828 1.15916 0.83106 0.82550 0.69609 0.96448 0.97599 1.15981 0.08997 0.03827 0.42865 1.15920 0.83104 0.83206 0.73032 0.97689 0.99371 1.14493 0.14005 0.13341 0.46285 1.16047 0.82956 0.95708 0.75997 0.80785 1.05211 0.83679 0.21635 0.15821 0.21918 1.17449 0.81403 0.75332 0.56039 0.76288 0.92522 0.83101 -0.02366 0.12774 0.08119 1.17426 0.81417 0.72792 0.63173 0.85219 0.94291 0.88886 0.04741 0.34786 0.12501 1.17448 0.81410 0.74604 0.57085 0.88042 0.77143 0.88588 0.13277 0.00664 0.14965 1.17443 0.81397 0.74865 0.58138 0.81703 0.83789 0.91289 0.04503 0.02520 0.11363 1.17438 0.81403 0.76324 0.47877 0.98297 0.82973 0.77962 0.08392 0.08975 0.21573 1.17444 0.81439 0.79264 0.12325 0.84825 0.86717 0.79308 0.15762 0.05439 0.15654 1.17432 0.81405 0.74997 0.41050 0.89102 0.90781 0.80935 -0.11452 -0.10171 0.22512 1.17466 0.81378 0.78920 0.33807 0.78323 0.93702 0.78774 0.23002 0.09651 0.21982 1.17454 0.81399 0.79107 0.25711 0.89477 0.84385 0.75174 0.09191 0.11301 0.17131 1.17418 0.81435 0.72371 0.73496 0.94171 0.85546 0.93829 0.20820 0.13795 0.23292 0.50811 0.20294 0.50931 0.22997 0.50873 0.21292 0.51361 0.23095 0.50310 0.19124 0.51061 0.20756 0.48503 0.16163 0.48102 0.15666 0.50947 0.26973 0.50513 0.24532 0.50546 0.24847 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 O O O O N N N C C C C C C C C C C H H H H H H H H H H H -0.240454 -0.431665 -0.265823 -0.237873 -0.168987 -0.404462 0.002432 -0.006587 -0.552330 -0.132254 -0.070102 -0.212134 0.218210 0.234071 -0.170033 0.096694 -0.761721 0.288947 0.260713 0.278351 0.255435 0.305659 0.281837 0.353344 0.362315 0.220799 0.249554 0.246065 0.00000 1.68338860e+00 -5.28787738e-01 -1.25332415e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2787 -1.3440 -3.1856 5.5011 -109.1548 -109.9770 -96.7115 -8.2807 -7.7043 6.3566 -3.8737 -4.6959 8.5696 -8.2807 -7.7043 6.3566 118.2464 -9.6673 -12.5522 -19.9938 -52.5734 -16.3905 9.1778 -4.3742 -14.4993 19.4942 -4404.3840 -1716.2421 -264.0290 168.7637 -77.2296 -146.7756 51.7310 1.8465 11.6030 -888.7328 -639.9519 -288.0147 69.9318 -26.1397 8.8077 0 -851.7643719 6.377E-9 4.306E-5 -2.8800069,-3.491272,6.371279,-6.156475,-5.7279653,4.7260045 C01 [X(C10H11N3O4)] 1.6833886 -0.5287877 -1.2533241 @ -0.000052169 -0.000009699 0.000067837 0.000001794 -0.000052236 0.000050684 -0.000015733 0.000055753 0.000003917 0.000049515 -0.000023433 0.000010809 0.000110689 0.000061981 0.000019100 0.000022667 0.000036197 0.000025753 -0.000004552 0.000082245 -0.000024822 -0.000097968 0.000040451 0.000019720 -0.000015859 -0.000020232 -0.000039220 -0.000000805 0.000071566 0.000031644 0.000068915 -0.000074510 -0.000105002 0.000014702 -0.000084375 0.000004308 -0.000000896 -0.000150159 -0.000001919 0.000029021 0.000064380 0.000012137 0.000024192 -0.000064642 0.000000399 -0.000127543 0.000069157 -0.000026594 -0.000024086 -0.000033510 0.000004426 0.000003491 -0.000016585 -0.000005231 -0.000004251 0.000002881 -0.000012653 -0.000001344 -0.000012100 -0.000011708 -0.000015208 -0.000002365 -0.000026507 -0.000007221 0.000013292 0.000025429 0.000008058 0.000021161 -0.000011631 0.000006354 0.000000735 -0.000023473 -0.000008858 -0.000017425 0.000010979 0.000021305 0.000021072 -0.000000902 0.000010844 0.000011166 0.000007493 0.000004946 0.000009235 -0.000004971 226.1246999999999 AuxInfo=1/0/N:17,9,15,12,14,10,11,8,16,13,7,6,5,2,4,3,1/CRV:3.2,4.3,5.3,9.3,10.3,11.1,15.1,16.1/rA:28OOO1O1NNN1CCCCC3C3C3C2C3CHHHHHHHHHHH/rB:;;;;;;s1s5;s8;s2s9;s1s10;s5;s3s5s6;s12;s7s11;s4s6s14;s14;s8;s9;s9;s10;s11;s12;s2;s6;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000171229 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H11N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.1246999999999 0 1 AuxInfo=1/0/N:17,9,15,12,14,10,11,8,16,13,7,6,5,2,4,3,1/CRV:3.2,4.3,5.3,9.3,10.3,11.1,15.1,16.1/rA:28OOO1O1NNN1CCCCC3C3C3C2C3CHHHHHHHHHHH/rB:;;;;;;s1s5;s8;s2s9;s1s10;s5;s3s5s6;s12;s7s11;s4s6s14;s14;s8;s9;s9;s10;s11;s12;s2;s6;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18335.inp" -scrdir="/scratch/" chk=000171229-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000171229 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000225 0.000059 0.051755 0.016393 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.224864e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1205.6268218658 192 452 192 62 62 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 28 28 28 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 0 226.1246999999999 AuxInfo=1/0/N:17,9,15,12,14,10,11,8,16,13,7,6,5,2,4,3,1/CRV:3.2,4.3,5.3,9.3,10.3,11.1,15.1,16.1/rA:28OOO1O1NNN1CCCCC3C3C3C2C3CHHHHHHHHHHH/rB:;;;;;;s1s5;s8;s2s9;s1s10;s5;s3s5s6;s12;s7s11;s4s6s14;s14;s8;s9;s9;s10;s11;s12;s2;s6;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.043489 0.000000 4.001741 5.142161 0.000000 6.242179 8.582125 4.675041 0.000000 2.409454 4.479806 2.360813 4.114658 0.000000 4.642250 6.643106 2.343393 2.333344 2.356559 0.000000 3.449466 4.802282 6.952021 7.574468 4.745478 6.824696 0.000000 1.490175 3.020887 2.796150 5.587212 1.472830 3.707517 4.307382 0.000000 2.421942 2.503612 3.781449 6.396787 2.541752 4.669251 4.048895 1.547039 0.000000 2.428050 1.463821 4.981604 7.701280 3.720605 6.008492 3.560462 2.423670 1.542404 0.000000 1.482804 2.389272 5.179223 7.402810 3.551638 5.894812 2.673659 2.419944 2.408132 1.553819 0.000000 2.873693 5.304042 3.630818 3.634768 1.401348 2.720556 4.148437 2.499444 3.219965 4.252881 3.821380 0.000000 3.570857 5.308426 1.262495 3.657171 1.419699 1.398985 6.164727 2.468966 3.523533 4.810757 4.804710 2.467300 0.000000 4.183860 6.659077 4.172871 2.437085 2.443498 2.437601 5.138333 3.781081 4.486883 5.603969 5.167540 1.373748 2.910485 0.000000 2.422061 3.676799 6.096606 7.402514 4.061223 6.308721 1.193019 3.349409 3.155855 2.514757 1.481040 3.801453 5.458002 4.999919 0.000000 5.006150 7.322581 3.687280 1.264171 2.853294 1.428224 6.518796 4.326116 5.167685 6.452040 6.165982 2.448444 2.543505 1.472996 6.246110 0.000000 5.175146 7.726491 5.680649 2.933889 3.840761 3.820916 5.229870 5.035018 5.571234 6.531447 5.957880 2.538014 4.418247 1.508047 5.427687 2.555236 0.000000 2.118903 2.998973 2.275317 5.978891 2.075508 3.844008 5.293212 1.101378 2.212070 2.933046 3.079146 3.358732 2.463374 4.507606 4.252220 4.759512 5.872097 0.000000 2.914690 3.437098 4.284437 6.030654 2.646762 4.639193 3.638485 2.194414 1.105406 2.183123 2.821607 2.862233 3.747536 4.014328 3.031677 4.859451 4.909915 3.086994 0.000000 3.352618 2.715460 3.635443 6.701892 3.060847 4.834183 5.095776 2.204691 1.102133 2.217691 3.385778 3.941113 3.660445 5.080758 4.218424 5.521917 6.258345 2.437509 1.790930 0.000000 3.368753 2.134318 5.926146 8.344716 4.552113 6.807522 3.436494 3.401767 2.222107 1.106926 2.222204 4.879396 5.690725 6.175625 2.634265 7.127549 6.940280 3.992122 2.451973 2.749641 0.000000 2.104460 2.418527 5.821675 8.293445 4.429761 6.723436 3.244373 3.219365 3.329468 2.193846 1.103272 4.777041 5.584169 6.103157 2.138172 7.061000 6.879129 3.613563 3.877162 4.179996 2.773431 0.000000 2.557888 4.999597 4.469949 4.572632 2.111405 3.810130 3.071535 2.634033 3.089732 3.799134 3.178231 1.093132 3.414679 2.156330 2.845207 3.459932 2.793581 3.661058 2.613626 4.014137 4.291461 4.149539 0.000000 3.843841 0.989914 5.253590 8.908050 4.883637 6.901998 5.537280 3.491165 2.729491 2.026419 3.273969 5.797458 5.557902 7.110689 4.467723 7.669184 8.231870 3.349173 3.655345 2.541996 2.444591 3.398322 5.589745 0.000000 5.513720 7.349013 2.537050 2.520842 3.278432 1.025238 7.841226 4.518322 5.473376 6.836534 6.795891 3.745794 2.059780 3.362819 7.293491 2.094744 4.637940 4.465177 5.512929 5.492914 7.660490 7.581755 4.835067 7.534876 0.000000 4.929441 7.436017 6.184156 4.017894 4.070895 4.606998 4.349951 5.018335 5.402967 6.155970 5.485951 2.670478 4.941726 2.169885 4.726341 3.491684 1.103023 5.971976 4.669750 6.212052 6.449653 6.385647 2.467651 7.999792 5.511113 0.000000 5.709939 8.459949 6.144554 2.920054 4.472247 4.158837 5.892728 5.701507 6.430730 7.335555 6.607438 3.259119 4.903973 2.160852 6.100242 2.840261 1.104995 6.453423 5.865985 7.141775 7.815006 7.437928 3.550269 9.022759 4.862618 1.794409 0.000000 6.038306 8.377492 6.156718 2.910433 4.485439 4.172072 5.921045 5.718414 6.072008 7.139787 6.745227 3.269933 4.919666 2.161755 6.182002 2.841826 1.105016 6.548675 5.301564 6.640942 7.459238 7.726450 3.581931 8.791047 4.875872 1.796126 1.768482 0.000000 C10H11N3O4 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 0 226.1246999999999 AuxInfo=1/0/N:17,9,15,12,14,10,11,8,16,13,7,6,5,2,4,3,1/CRV:3.2,4.3,5.3,9.3,10.3,11.1,15.1,16.1/rA:28OOO1O1NNN1CCCCC3C3C3C2C3CHHHHHHHHHHH/rB:;;;;;;s1s5;s8;s2s9;s1s10;s5;s3s5s6;s12;s7s11;s4s6s14;s14;s8;s9;s9;s10;s11;s12;s2;s6;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7942043 0.3097987 0.2361550 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= 7750 NPrTT= 40293 LenC2= 7020 LenP2D= 23537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.49D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -851.379443953836 -850.851349042988 0.528094910848 -851.442251129264 -0.590902086276 -851.747419076544 -0.305167947280 -851.747364512147 0.000054564396 -851.762256120521 -0.014891608374 -851.764089024564 -0.001832904043 -851.764252397440 -0.000163372877 -851.764278377508 -0.000025980068 -851.764283398462 -0.000005020954 -851.764313795225 -0.000030396763 -851.764313349055 0.000000446169 -851.764314169360 -0.000000820305 -851.764314229715 -0.000000060355 -851.764314270773 -0.000000041058 -851.764314274136 -0.000000003363 -851.764314274612 -0.000000000477 -851.764314274633 -0.000000000021 -851.764314274629 0.000000000004 -851.764314275 19 8.479147707907e+02 -4.401805772848e+03 1.496499865917e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 402653184 MDV= 230868711 LenX= 230868711 LenY= 230831406 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255496. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.26D-15 1.15D-09 XBig12= 3.51D+02 1.34D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.26D-15 1.15D-09 XBig12= 2.12D+02 2.36D+00. 84 vectors produced by pass 2 Test12= 9.26D-15 1.15D-09 XBig12= 9.31D-01 9.49D-02. 84 vectors produced by pass 3 Test12= 9.26D-15 1.15D-09 XBig12= 9.06D-04 4.25D-03. 68 vectors produced by pass 4 Test12= 9.26D-15 1.15D-09 XBig12= 1.53D-07 3.63D-05. 11 vectors produced by pass 5 Test12= 9.26D-15 1.15D-09 XBig12= 1.58D-11 3.91D-07. 2 vectors produced by pass 6 Test12= 9.26D-15 1.15D-09 XBig12= 2.89D-15 8.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 417 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.592 11.369 154.238 1.853 3.264 81.030 323.509 44.992 301.779 11.739 18.994 135.986 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1571.300S 2017-09-24T22:20:07.000+02:00 -18.81252 -18.80362 -18.76351 -18.75391 -14.08515 -14.06347 -14.04966 -10.06084 -10.02479 -10.02475 -10.02459 -10.01097 -9.97824 -9.97760 -9.95007 -9.94087 -9.90372 -1.00767 -0.99359 -0.96946 -0.96376 -0.91105 -0.86931 -0.86366 -0.76328 -0.75931 -0.73061 -0.66132 -0.63950 -0.62824 -0.60459 -0.57170 -0.53997 -0.52821 -0.50876 -0.49121 -0.48026 -0.46375 -0.45275 -0.44589 -0.42664 -0.41131 -0.39838 -0.38900 -0.38573 -0.38008 -0.37225 -0.36147 -0.35518 -0.34512 -0.34033 -0.33348 -0.33287 -0.32520 -0.32003 -0.31016 -0.26677 -0.26528 -0.25482 -0.24819 -0.22268 -0.21882 -0.08643 -0.06575 -0.04790 -0.04540 0.00067 0.03251 0.04391 0.05016 0.05603 0.06793 0.07164 0.07706 0.08396 0.09301 0.09413 0.11447 0.11762 0.12879 0.13074 0.14872 0.15664 0.16593 0.16683 0.17261 0.17718 0.18610 0.20011 0.21092 0.21844 0.22156 0.23283 0.24389 0.25271 0.25678 0.26820 0.28288 0.29079 0.29357 0.30024 0.30654 0.31586 0.32842 0.33157 0.33737 0.35045 0.35567 0.36111 0.36689 0.37214 0.39180 0.39335 0.41188 0.42329 0.44123 0.45014 0.45361 0.46215 0.46574 0.48450 0.50201 0.50480 0.53077 0.53706 0.56571 0.57047 0.58826 0.60014 0.61667 0.63299 0.64679 0.66720 0.70777 0.73495 0.75537 0.76604 0.77186 0.77767 0.79967 0.81396 0.82038 0.83318 0.84082 0.86111 0.86452 0.87217 0.88576 0.91370 0.94084 0.95572 0.97683 0.98629 1.00839 1.04942 1.05226 1.06535 1.07553 1.08742 1.10009 1.10934 1.13594 1.16902 1.22000 1.24397 1.26614 1.28343 1.33017 1.36604 1.39794 1.51327 1.65939 1.69738 1.70980 1.75619 22.29352 22.37137 22.39121 22.48234 22.51174 22.53378 22.57886 22.60491 22.61202 22.72013 31.44604 31.45381 31.46917 41.48249 41.52007 41.52790 41.54990 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 O O O O N N N C C C C C C C C C C H H H H H H H H H H H -0.240577 -0.431677 -0.265826 -0.237874 -0.169092 -0.404531 0.002449 -0.006182 -0.552537 -0.132132 -0.069984 -0.212056 0.218273 0.234024 -0.170156 0.096730 -0.761698 0.288841 0.260721 0.278349 0.255391 0.305651 0.281797 0.353350 0.362316 0.220798 0.249561 0.246074 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 O O O O N N N C C C C C C C C C C -0.240577 -0.078327 -0.265826 -0.237874 -0.169092 -0.042215 0.002449 0.282659 -0.013468 0.123259 0.235667 0.069741 0.218273 0.234024 -0.170156 0.096730 -0.045266 0.00000 -1.72759613e+00 -3.75975565e-01 1.24842759e+00 1.74591750e+02 1.13685858e+01 1.54238377e+02 1.85295460e+00 3.26356429e+00 8.10300805e+01 -16.6437 -11.4115 -4.2589 -0.0004 -0.0002 0.0002 26.0086 33.6745 52.6572 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9943 33.5928 52.5798 97.4041 106.3211 123.7011 148.3050 150.3522 173.8168 227.9971 252.7432 266.5899 278.2171 282.2343 354.1873 368.0763 379.7746 396.9434 454.2161 464.7243 506.4484 532.8102 541.7199 611.1275 642.5187 698.6443 717.2020 718.3940 740.6061 765.1113 781.2430 829.8212 861.0140 872.7119 888.2600 897.8635 935.6221 971.7573 993.7575 1018.0893 1051.2717 1053.4367 1062.5511 1114.4866 1138.2787 1158.4683 1168.1998 1229.1111 1230.5257 1254.8694 1272.8694 1282.8911 1302.6693 1320.2561 1343.1297 1368.4351 1371.8627 1380.9825 1408.4696 1426.9048 1451.1440 1456.0442 1472.3358 1619.7003 1638.3141 1668.0285 2190.8628 2989.4348 3010.0646 3025.5089 3064.3632 3070.0134 3078.9943 3099.2840 3100.1810 3170.5001 3524.3893 3579.3136 5.9407 8.8247 7.6714 4.5725 2.6320 1.3023 6.2097 5.1988 7.9667 6.8181 4.2642 1.3860 3.6330 3.2563 5.4936 4.6252 7.5316 3.3557 4.4649 6.7263 5.1457 5.8122 5.6782 6.6667 4.0817 2.6772 3.9782 6.1276 7.3212 6.2695 2.1415 3.4264 3.8606 3.1715 1.4824 3.2625 2.8077 2.8302 3.5690 1.8796 1.6026 2.2126 2.2094 2.5091 4.5273 1.7785 1.2115 4.5978 1.2755 1.9692 1.6322 1.2168 1.3088 1.5309 1.9331 1.7280 1.5036 2.0417 1.2531 2.3003 1.0434 1.0953 1.0807 6.1024 9.2877 6.1253 12.5470 1.0364 1.0786 1.0714 1.0854 1.0974 1.0888 1.1003 1.1007 1.0935 1.0770 1.0665 0.0022 0.0059 0.0125 0.0256 0.0175 0.0117 0.0805 0.0692 0.1418 0.2088 0.1605 0.0580 0.1657 0.1528 0.4060 0.3692 0.6400 0.3115 0.5427 0.8559 0.7776 0.9722 0.9818 1.4670 0.9928 0.7699 1.2057 1.8632 2.3660 2.1624 0.7701 1.3901 1.6863 1.4232 0.6891 1.5496 1.4481 1.5747 2.0766 1.1478 1.0435 1.4467 1.4697 1.8362 3.4561 1.4062 0.9741 4.0924 1.1379 1.8270 1.5581 1.1799 1.3085 1.5722 2.0547 1.9065 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