Gaussian 09 GINC-KIMIK2020 CBGUSER 000224488 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 306.1662999999998 0 1 AuxInfo=1/0/N:23,18,19,21,22,17,13,15,12,20,16,10,11,14,7,9,8,2,5,6,3,4,1/E:(2,3)(4,5)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:34OO1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s1s10;;s10;s2s7s12;s11;s8s15;s13s16;s12;s12;s9;s18s20;s19s20;s1;s7;s13;s15;s17;s18;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17688.inp" -scrdir="/scratch/" chk=000224488.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 000224488 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 4 5 6 7 7 7 8 9 10 10 11 12 12 12 13 13 15 15 16 17 18 18 19 19 20 20 21 22 23 23 23 11 23 14 8 8 9 9 10 14 24 16 20 11 13 15 14 18 19 17 25 16 26 17 27 21 28 22 29 21 22 30 31 32 33 34 1.3808 1.4505 1.2114 1.2199 1.2213 1.2185 1.2188 1.4212 1.4113 1.0301 1.4797 1.487 1.4392 1.3973 1.3852 1.5057 1.4006 1.4008 1.4011 1.0999 1.4098 1.0936 1.3943 1.0965 1.3966 1.0933 1.3961 1.0923 1.4019 1.4023 1.0969 1.0967 1.0945 1.0945 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 10 10 14 3 3 4 5 5 6 7 7 11 1 1 10 14 14 18 10 10 17 2 2 7 11 11 16 8 8 15 13 13 16 12 12 21 12 12 22 9 9 21 18 18 20 19 19 20 1 1 1 32 32 33 1 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 14 24 24 4 16 16 6 20 20 11 13 13 10 15 15 18 19 19 17 25 25 7 12 12 16 26 26 15 17 17 16 27 27 21 28 28 22 29 29 21 22 22 20 30 30 20 31 31 32 33 34 33 34 34 117.5296 125.3406 115.451 119.2002 124.7559 117.6537 117.5904 125.2998 117.3785 117.3214 117.426 123.8982 118.6756 112.9267 125.8619 121.2112 118.7442 120.0819 121.1393 120.4724 120.163 119.3646 123.3627 123.9557 112.6807 118.3163 122.4221 119.2616 118.5154 119.8209 121.6636 119.6608 120.1175 120.2217 119.5955 120.3221 120.0787 119.5973 120.4977 119.9005 119.2228 119.166 121.6109 119.0239 120.965 120.0108 119.03 121.0053 119.9646 110.2568 110.3022 101.5506 112.0843 111.0936 111.0789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 23 23 11 11 11 14 14 24 24 10 10 24 24 3 3 4 4 5 5 6 6 7 7 13 13 7 7 11 11 1 1 10 10 18 18 19 19 14 14 19 19 14 14 18 18 10 10 25 25 11 11 26 26 8 8 15 15 12 12 28 28 12 12 29 29 9 9 22 22 9 9 21 21 1 1 1 1 1 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 11 11 23 23 23 10 10 10 10 14 14 14 14 16 16 16 16 20 20 20 20 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 10 15 32 33 34 11 13 11 13 2 12 2 12 15 17 15 17 21 22 21 22 1 15 1 15 17 25 17 25 16 26 16 26 2 7 2 7 21 28 21 28 22 29 22 29 16 27 16 27 8 17 8 17 13 27 13 27 20 30 20 30 20 31 20 31 18 30 18 30 19 31 19 31 178.8502 -1.2984 62.6757 -61.6458 -179.4863 -179.5167 0.6014 -0.5731 179.545 0.423 -179.915 -178.4842 1.1777 -179.973 0.022 0.029 -179.976 0.0362 179.8703 179.831 -0.3349 -0.0765 -179.9357 179.8118 -0.0474 179.9192 -0.1129 0.0387 -179.9934 -179.8212 0.1601 0.0188 -179.9999 66.715 -112.9447 -111.1697 69.1706 -178.3525 0.9442 -0.4911 178.8056 178.1501 -1.0875 0.317 -178.9205 -0.0025 179.9854 -179.9707 0.0172 -179.9862 0.0189 0.0319 -179.963 179.9777 -0.0101 -0.0274 179.9847 0.1499 179.9458 -179.1485 0.6474 0.1924 -179.7315 179.4346 -0.4893 -179.8057 0.3964 0.3643 -179.4336 179.6331 -0.4422 -0.5369 179.3878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 204 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 67677 LenC2= 10179 LenP2D= 32427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.07D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00328 0.00541 0.00637 0.01024 0.01411 0.01439 0.01506 0.01604 0.01631 0.01703 0.01756 0.01829 0.01946 0.01971 0.02060 0.02074 0.02076 0.02084 0.02090 0.02105 0.02108 0.02112 0.02114 0.02127 0.02129 0.02167 0.04817 0.09428 0.09783 0.10031 0.10614 0.15263 0.15679 0.15924 0.15993 0.16000 0.16000 0.16000 0.16004 0.16009 0.16082 0.16363 0.21392 0.22123 0.22324 0.22440 0.23256 0.23566 0.23669 0.24149 0.24608 0.24958 0.24998 0.25000 0.25000 0.25001 0.25012 0.25078 0.25561 0.27014 0.31570 0.32913 0.33649 0.33868 0.34027 0.34047 0.34065 0.34288 0.34299 0.34390 0.34399 0.34439 0.34832 0.36426 0.38443 0.40395 0.41508 0.41719 0.41905 0.42672 0.43094 0.43802 0.44949 0.45295 0.45307 0.45605 0.45988 0.46687 0.47518 0.49339 0.54541 0.65687 0.95027 0.95528 0.95960 0.98002 RFO step: Lambda=-6.15231397D-07. 1 2 3 0.00164047 0.00000104 0.00000000 0.00000045 0.00000022 0.00000022 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.65150 2.77703 2.39610 2.44152 2.44811 2.43755 2.43942 2.66094 2.63847 1.93780 2.78964 2.81000 2.71569 2.67826 2.64618 2.85247 2.68229 2.68608 2.66107 2.06103 2.67459 2.06366 2.66285 2.06444 2.65684 2.06747 2.65960 2.07085 2.66836 2.66671 2.06533 2.06526 2.08924 2.08907 2.07701 2.05782 2.23384 1.97660 2.07214 2.16243 2.06288 2.05787 2.16940 2.05722 2.05656 2.01448 2.18567 2.08303 1.98768 2.18323 2.11227 2.03890 2.15873 2.08509 2.09496 2.07349 2.11473 2.15275 2.11779 2.01259 2.06026 2.14964 2.07329 2.06186 2.08712 2.13421 2.08163 2.11658 2.08497 2.10706 2.06243 2.11367 2.10331 2.11509 2.06402 2.07840 2.07269 2.13206 2.06827 2.12812 2.08680 2.07034 2.12799 2.08482 1.93221 1.93169 1.83819 1.92081 1.92005 1.91945 3.13074 -0.01288 1.07543 -1.05929 -3.13302 -3.13278 0.01155 -0.02960 3.11473 0.05832 -3.09391 -3.04302 0.08793 -3.14051 0.00100 0.00064 -3.14104 0.00084 3.13415 3.14053 -0.00935 0.00323 -3.13642 -3.14093 0.00260 3.13471 -0.01080 -0.00404 3.13363 -3.13946 0.00094 -0.00003 3.14036 0.32347 -2.80771 -2.78543 0.36657 -3.13229 0.00167 -0.02194 3.11202 3.12588 0.02689 0.01779 -3.08120 0.00292 -3.14035 -3.13466 0.00525 3.14037 -0.00114 -0.00008 -3.14159 3.14138 0.00144 -0.00030 -3.14024 0.00864 -3.13408 -3.12509 0.01538 -0.00058 -3.13334 3.09964 -0.03312 -3.14100 0.00169 0.00917 -3.13133 3.13697 -0.01324 -0.01317 3.11981 0.00001 -0.00004 0.00014 -0.00002 -0.00005 -0.00004 -0.00002 -0.00003 -0.00008 -0.00005 0.00023 0.00019 -0.00007 -0.00004 0.00001 0.00014 0.00003 0.00001 0.00006 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00009 -0.00002 -0.00001 -0.00007 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00010 -0.00007 -0.00002 0.00009 -0.00010 0.00004 0.00005 -0.00001 0.00001 0.00000 0.00002 -0.00005 0.00003 -0.00002 -0.00001 0.00002 -0.00005 0.00012 -0.00007 -0.00002 -0.00002 0.00004 -0.00014 -0.00007 0.00021 -0.00004 0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00004 -0.00004 0.00000 0.00003 0.00008 -0.00011 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00002 0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 -0.00007 -0.00002 -0.00005 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00009 -0.00001 0.00000 -0.00007 -0.00005 -0.00001 -0.00002 0.00007 -0.00002 0.00007 0.00000 0.00000 0.00004 0.00002 0.00005 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00007 0.00005 -0.00001 -0.00005 -0.00010 0.00005 0.00005 0.00000 0.00001 -0.00001 -0.00005 0.00005 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00005 0.00000 0.00005 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0.00019 0.00010 -0.00014 0.00015 0.00005 -0.00002 -0.00005 -0.00010 -0.00007 0.00000 0.00001 0.00023 0.00002 -0.00005 -0.00020 -0.00004 -0.00004 0.00002 0.00001 -0.00001 -0.00028 -0.00026 -0.00017 0.00045 -0.00012 0.00004 0.00009 0.00003 -0.00003 0.00000 0.00003 -0.00010 0.00008 -0.00011 0.00001 0.00010 -0.00015 0.00034 -0.00019 -0.00006 -0.00014 0.00020 -0.00027 -0.00020 0.00047 -0.00024 0.00011 0.00013 -0.00011 -0.00014 0.00026 -0.00012 -0.00002 0.00014 0.00015 -0.00027 0.00012 0.00014 0.00053 -0.00067 -0.00006 -0.00011 0.00017 -0.00014 -0.00007 0.00021 -0.00014 0.00000 0.00014 0.00000 0.00008 -0.00003 -0.00008 0.00004 -0.00001 -0.00006 0.00042 -0.00019 -0.00014 -0.00016 -0.00037 -0.00034 0.00026 0.00029 -0.00037 -0.00077 -0.00101 -0.00141 -0.00021 -0.00027 -0.00003 -0.00010 -0.00008 -0.00006 -0.00061 -0.00059 0.00002 -0.00045 -0.00001 -0.00047 0.00040 0.00085 0.00043 0.00088 -0.00034 -0.00026 0.00018 0.00026 -0.00040 -0.00001 -0.00044 -0.00005 0.00002 0.00001 0.00008 0.00007 0.00002 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2.16944 2.05720 2.05655 2.01446 2.18562 2.08310 1.98755 2.18326 2.11238 2.03876 2.15907 2.08491 2.09490 2.07337 2.11491 2.15243 2.11759 2.01311 2.06007 2.14971 2.07341 2.06180 2.08703 2.13436 2.08156 2.11655 2.08508 2.10720 2.06222 2.11374 2.10344 2.11557 2.06342 2.07835 2.07262 2.13219 2.06817 2.12806 2.08696 2.07024 2.12798 2.08493 1.93221 1.93176 1.83810 1.92077 1.92009 1.91946 3.13062 -0.01247 1.07528 -1.05944 -3.13318 -3.13315 0.01138 -0.02948 3.11504 0.05843 -3.09476 -3.04341 0.08659 -3.14067 0.00081 0.00048 -3.14123 0.00060 3.13397 3.14024 -0.00957 0.00344 -3.13672 -3.14089 0.00213 3.13491 -0.01016 -0.00365 3.13447 -3.13983 0.00068 0.00016 3.14067 0.32401 -2.80625 -2.78520 0.36773 -3.13237 0.00158 -0.02172 3.11224 3.12605 0.02703 0.01765 -3.08137 0.00287 -3.14047 -3.13516 0.00468 3.14050 -0.00097 -0.00006 -3.14153 3.14118 0.00130 -0.00054 -3.14042 0.00845 -3.13407 -3.12528 0.01539 -0.00053 -3.13340 3.09974 -0.03313 -3.14083 0.00167 0.00928 -3.13141 3.13687 -0.01323 -0.01321 3.11988 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000046 0.004955 0.001641 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.101282e-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 1 1 2 3 4 5 6 7 7 7 8 9 10 10 11 12 12 12 13 13 15 15 16 17 18 18 19 19 20 20 21 22 23 23 23 11 23 14 8 8 9 9 10 14 24 16 20 11 13 15 14 18 19 17 25 16 26 17 27 21 28 22 29 21 22 30 31 32 33 34 1.4031 1.4695 1.268 1.292 1.2955 1.2899 1.2909 1.4081 1.3962 1.0254 1.4762 1.487 1.4371 1.4173 1.4003 1.5095 1.4194 1.4214 1.4082 1.0906 1.4153 1.092 1.4091 1.0925 1.4059 1.0941 1.4074 1.0958 1.412 1.4112 1.0929 1.0929 1.1056 1.1055 1.0991 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 11 10 10 14 3 3 4 5 5 6 7 7 11 1 1 10 14 14 18 10 10 17 2 2 7 11 11 16 8 8 15 13 13 16 12 12 21 12 12 22 9 9 21 18 18 20 19 19 20 1 1 1 32 32 33 1 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 14 24 24 4 16 16 6 20 20 11 13 13 10 15 15 18 19 19 17 25 25 7 12 12 16 26 26 15 17 17 16 27 27 21 28 28 22 29 29 21 22 22 20 30 30 20 31 31 32 33 34 33 34 34 117.9041 127.9896 113.2507 118.7248 123.898 118.1945 117.9075 124.2977 117.87 117.8322 115.4211 125.2299 119.3487 113.8855 125.0901 121.0244 116.8206 123.6862 119.4671 120.0325 118.802 121.165 123.3435 121.3407 115.3129 118.0439 123.1652 118.7908 118.1359 119.5829 122.2812 119.2689 121.2711 119.4599 120.7255 118.1687 121.1043 120.511 121.1858 118.2597 119.0836 118.7566 122.158 118.5029 121.9323 119.5648 118.622 121.9249 119.4512 110.7077 110.6774 105.3203 110.0545 110.0109 109.9764 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 23 23 11 11 11 14 14 24 24 10 10 24 24 3 3 4 4 5 5 6 6 7 7 13 13 7 7 11 11 1 1 10 10 18 18 19 19 14 14 19 19 14 14 18 18 10 10 25 25 11 11 26 26 8 8 15 15 12 12 28 28 12 12 29 29 9 9 22 22 9 9 21 1 1 1 1 1 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 11 11 23 23 23 10 10 10 10 14 14 14 14 16 16 16 16 20 20 20 20 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 10 15 32 33 34 11 13 11 13 2 12 2 12 15 17 15 17 21 22 21 22 1 15 1 15 17 25 17 25 16 26 16 26 2 7 2 7 21 28 21 28 22 29 22 29 16 27 16 27 8 17 8 17 13 27 13 27 20 30 20 30 20 31 20 31 18 30 18 30 19 31 19 179.3784 -0.7381 61.6179 -60.6928 -179.5091 -179.4952 0.6619 -1.6962 178.461 3.3417 -177.2682 -174.3523 5.0378 -179.9382 0.0571 0.0365 -179.9683 0.0479 179.5735 179.939 -0.5354 0.1852 -179.7036 -179.9621 0.1491 179.6054 -0.6188 -0.2317 179.544 -179.8776 0.0537 -0.0018 179.9295 18.5337 -160.8697 -159.5935 21.0031 -179.467 0.0955 -1.2569 178.3057 179.0997 1.5404 1.0194 -176.5399 0.1673 -179.9288 -179.6031 0.3009 179.9298 -0.0653 -0.0046 -179.9997 179.9879 0.0822 -0.017 -179.9227 0.4952 -179.5693 -179.0544 0.8811 -0.0334 -179.527 177.5961 -1.8975 -179.9661 0.0968 0.5252 -179.4119 179.7353 -0.7583 -0.7545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.1662999999998 AuxInfo=1/0/N:23,18,19,21,22,17,13,15,12,20,16,10,11,14,7,9,8,2,5,6,3,4,1/E:(2,3)(4,5)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:34OO1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s1s10;;s10;s2s7s12;s11;s8s15;s13s16;s12;s12;s9;s18s20;s19s20;s1;s7;s13;s15;s17;s18;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.883023 0.000000 5.995474 6.868152 0.000000 5.077180 7.518142 2.162973 0.000000 8.754339 7.071993 13.461038 13.419649 0.000000 8.401941 7.193813 13.355244 13.189191 2.164883 0.000000 2.631721 2.310823 6.372395 6.341762 7.165219 7.022335 0.000000 4.944893 6.581596 1.219902 1.221307 12.832633 12.665997 5.698588 0.000000 8.014894 6.497128 12.809786 12.726305 1.218506 1.218833 6.461467 12.156789 0.000000 2.350745 2.903398 4.964750 4.964409 8.573806 8.428287 1.421235 4.279435 7.882702 0.000000 1.380757 4.325383 4.711778 4.106377 9.358399 9.105713 2.444477 3.746955 8.640996 1.439197 0.000000 4.708229 2.402526 8.610524 8.756513 4.936219 4.934805 2.428501 8.051646 4.255470 3.796544 4.847426 0.000000 3.639730 2.809958 4.142282 4.730132 9.385179 9.335587 2.487468 3.772107 8.738904 1.397300 2.440017 4.498710 0.000000 4.033777 1.211427 7.151226 7.449767 6.410434 6.414784 1.411333 6.661458 5.760703 2.516400 3.783041 1.505653 3.016938 0.000000 2.462961 5.299062 3.573792 2.722893 10.730475 10.483105 3.726805 2.483737 10.022106 2.460921 1.385188 6.154592 2.827788 4.969133 0.000000 3.710241 5.206789 2.313723 2.314117 11.358325 11.197104 4.219119 1.479715 10.678446 2.799720 2.399783 6.576758 2.416765 5.203625 1.409816 0.000000 4.173072 4.153894 2.742328 3.571341 10.764981 10.694879 3.756561 2.487106 10.117670 2.429241 2.798976 5.890073 1.401108 4.416166 2.448561 1.394318 0.000000 5.605734 3.114140 9.450031 9.641451 4.130611 4.725736 3.444892 8.925517 3.770378 4.749050 5.782628 1.400569 5.371852 2.501360 7.070373 7.468263 6.745523 0.000000 4.965898 3.417406 9.282990 9.280208 4.726063 4.128226 3.100954 8.657056 3.769775 4.450497 5.313316 1.400809 5.277541 2.518653 6.643453 7.192767 6.622484 2.439870 0.000000 6.741710 5.035329 11.338283 11.316892 2.315660 2.315237 5.011559 10.709968 1.486970 6.430903 7.258994 2.768509 7.255530 4.273756 8.630765 9.230344 8.637732 2.411600 2.411591 0.000000 6.571596 4.426332 10.806015 10.904168 2.735411 3.574451 4.645237 10.239182 2.492374 6.013422 6.941392 2.417481 6.724565 3.787250 8.274977 8.772176 8.102788 1.396614 2.814768 1.401925 0.000000 6.034973 4.644239 10.659847 10.585825 3.574472 2.733471 4.395949 10.005692 2.491968 5.780232 6.555360 2.417303 6.649049 3.798304 7.913079 8.538522 8.000238 2.814677 1.396142 1.402298 2.447998 0.000000 1.450475 6.330541 6.373442 4.983380 9.748016 9.318228 4.079298 5.200960 9.012722 3.693527 2.421103 6.053774 4.856758 5.475549 2.867469 4.274622 5.094909 6.894316 6.193109 7.847000 7.753857 7.137642 0.000000 2.167564 3.210643 6.979389 6.647288 6.828438 6.582798 1.030123 6.170733 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AuxInfo=1/0/N:23,18,19,21,22,17,13,15,12,20,16,10,11,14,7,9,8,2,5,6,3,4,1/E:(2,3)(4,5)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:34OO1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s1s10;;s10;s2s7s12;s11;s8s15;s13s16;s12;s12;s9;s18s20;s19s20;s1;s7;s13;s15;s17;s18;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.918051 0.000000 6.090948 7.034829 0.000000 5.113308 7.682641 2.283530 0.000000 9.112126 7.007589 13.740839 13.765477 0.000000 8.213668 7.368833 13.489091 13.165141 2.281834 0.000000 2.609699 2.345919 6.424878 6.368997 7.419760 7.082817 0.000000 4.966674 6.695706 1.291996 1.295486 13.097349 12.678400 5.686155 0.000000 8.058248 6.505785 12.969001 12.842581 1.289896 1.290884 6.568823 12.248181 0.000000 2.380512 2.960990 5.026800 5.018247 8.815988 8.472830 1.408111 4.282651 7.976292 0.000000 1.403113 4.370539 4.790062 4.151509 9.656998 9.024782 2.405262 3.756537 8.702981 1.437081 0.000000 4.653659 2.424289 8.720503 8.820118 5.027824 5.024355 2.455628 8.087997 4.292052 3.817991 4.822428 0.000000 3.692038 2.915118 4.191198 4.807009 9.574046 9.484244 2.508765 3.781459 8.858417 1.417276 2.463815 4.573263 0.000000 3.983166 1.267963 7.260972 7.524892 6.489140 6.517054 1.396219 6.701336 5.799453 2.520409 3.751221 1.509461 3.085638 0.000000 2.487674 5.381408 3.644390 2.751920 11.044189 10.418556 3.707442 2.480502 10.100525 2.469893 1.400300 6.158098 2.853661 4.972709 0.000000 3.741255 5.314022 2.377120 2.376488 11.621382 11.222984 4.210622 1.476216 10.775019 2.806446 2.414036 6.614027 2.430814 5.240911 1.415332 0.000000 4.224333 4.276939 2.783650 3.651935 10.975417 10.824050 3.771467 2.493736 10.238816 2.447319 2.826608 5.964718 1.408177 4.488040 2.473676 1.409121 0.000000 6.014023 2.840556 9.694033 9.995444 4.182963 4.802515 3.709972 9.176926 3.781352 4.985363 6.105060 1.419407 5.507202 2.495317 7.398423 7.719999 6.913016 0.000000 4.418637 3.703841 9.314388 9.092913 4.803905 4.176983 2.929946 8.529491 3.780290 4.308994 4.967423 1.421410 5.346952 2.584362 6.357638 7.066899 6.660379 2.453587 0.000000 6.767520 5.051485 11.493903 11.428052 2.380802 2.381156 5.111496 10.796050 1.486987 6.516853 7.308114 2.805078 7.373072 4.312655 8.698663 9.320832 8.756340 2.421824 2.423824 0.000000 6.956856 4.238482 11.053159 11.247591 2.777920 3.653718 4.891479 10.486196 2.499242 6.239202 7.245690 2.455728 6.868208 3.804855 8.589316 9.017935 8.274804 1.405942 2.837238 1.412033 0.000000 5.626082 4.863468 10.720502 10.449352 3.649468 2.770248 4.326311 9.921730 2.494300 5.710304 6.311180 2.456113 6.740221 3.864316 7.705795 8.462730 8.064347 2.834370 1.407398 1.411163 2.471108 0.000000 1.469542 6.385828 6.473965 4.997949 10.175016 9.048615 4.077172 5.225725 9.056763 3.737573 2.461346 6.006621 4.921866 5.441569 2.899906 4.312883 5.156137 7.369857 5.579899 7.872520 8.212522 6.642641 0.000000 2.076583 3.242498 6.984194 6.603217 7.216948 6.604024 1.025438 6.101400 6.249424 2.043109 2.455928 2.578630 3.365708 2.092162 3.855190 4.658440 4.489274 3.941231 2.548843 4.865530 4.916120 3.882743 3.461425 0.000000 4.545006 2.210438 4.865774 5.784477 9.163007 9.311887 2.761894 4.672471 8.565866 2.165091 3.447290 4.302614 1.090648 2.806524 3.944105 3.429276 2.182216 5.007506 5.303359 7.084505 6.404273 6.640214 5.869036 3.757917 0.000000 2.814046 6.426341 3.944606 2.382637 11.781978 10.998501 4.601119 2.659837 10.781584 3.478869 2.196927 7.013901 3.944723 5.928914 1.092041 2.164366 3.445622 8.299455 7.058283 9.427359 9.429054 8.350829 2.636078 4.568740 5.035328 0.000000 5.316787 4.749496 2.444918 3.981045 11.657940 11.652793 4.683917 2.695783 10.996603 3.446133 3.918623 6.705627 2.184839 5.200036 3.451864 2.166399 1.092456 7.521725 7.521480 9.509806 8.912944 8.913531 6.222267 5.481724 2.539678 4.325902 0.000000 6.472289 2.483936 9.463661 9.999896 4.862999 5.784765 3.989785 9.079454 4.677609 5.083322 6.341499 2.162830 5.332725 2.644764 7.535762 7.665676 6.706956 1.094056 3.433885 3.426020 2.182400 3.927918 7.885667 4.449175 4.659395 8.506163 7.180738 0.000000 3.592502 4.063209 8.819224 8.394594 5.762291 4.814556 2.669183 7.941362 4.646811 3.901646 4.299432 2.198732 5.094151 2.844111 5.669806 6.515177 6.295996 3.455341 1.095845 3.409826 3.932209 2.154553 4.656304 2.033249 5.258995 6.273959 7.235119 4.347703 0.000000 7.997374 4.913057 11.859443 12.170599 2.434914 3.977616 5.857243 11.359848 2.696754 7.163477 8.230755 3.457223 7.678731 4.685006 9.550939 9.904204 9.080832 2.190116 3.929775 2.170534 1.092925 3.450372 9.265306 5.948885 7.115142 10.418627 9.644615 2.549251 5.024463 0.000000 5.885215 5.840804 11.312868 10.853829 3.967530 2.420502 5.019070 10.434924 2.687080 6.344829 6.750233 3.458253 7.478419 4.770408 8.125044 9.006108 8.743876 3.926748 2.191330 2.168497 3.449606 1.092890 6.708596 4.412524 7.485402 8.659215 9.646566 5.020391 2.504654 4.333284 0.000000 2.128577 6.854037 6.245418 4.634767 10.853422 9.662606 4.608567 4.986805 9.708438 4.108618 2.779175 6.611128 5.156154 5.975536 2.885227 4.243660 5.214019 8.011552 6.165837 8.521047 8.879299 7.246104 1.105578 4.095770 6.146180 2.424408 6.233939 8.517425 5.172908 9.949207 7.269392 0.000000 2.128132 6.819674 6.240873 4.636635 10.816724 9.783090 4.600033 4.983724 9.744376 4.097721 2.772136 6.620022 5.143207 5.962652 2.881498 4.237182 5.203500 7.921080 6.322163 8.550800 8.807047 7.393432 1.105488 4.079068 6.129973 2.428643 6.222833 8.354780 5.489168 9.823612 7.511357 1.811802 0.000000 2.054530 6.797622 7.567613 6.079116 9.754310 8.451065 4.453409 6.323672 8.589606 4.433960 3.336152 6.016323 5.733880 5.722928 3.969511 5.373900 6.127135 7.359421 5.361274 7.525534 8.035085 6.243945 1.099104 3.638615 6.598889 3.730210 7.209119 8.000226 4.410577 9.094084 6.157089 1.806094 1.805640 0.000000 0.7720501 0.0858748 0.0776947 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= 234 234 234 234 234 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 67677 LenC2= 10118 LenP2D= 32234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.31D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 233 233 234 234 234 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1153.51473382600 -1153.58744420871 -0.072710382710 -1147.22547733794 6.361966870767 -1153.65031046250 -6.424833124561 -1153.42437338628 0.225937076225 -1154.08314066913 -0.658767282849 -1154.09312853040 -0.009987861274 -1154.09670947511 -0.003580944713 -1154.09790157583 -0.001192100714 -1154.09940722374 -0.001505647914 -1154.10048437157 -0.001077147829 -1154.10089487701 -0.000410505444 -1154.10104370396 -0.000148826943 -1154.10106952246 -0.000025818505 -1154.10107473075 -0.000005208289 -1154.10107421645 0.000000514304 -1154.10107507779 -0.000000861342 -1154.10107506851 0.000000009276 -1154.10107512709 -0.000000058574 -1154.10107513345 -0.000000006367 -1154.10107513372 -0.000000000266 -1154.10107513375 -0.000000000034 -1154.10107513374 0.000000000017 -1154.10107513 23 1.150510521919e+03 -6.212728887296e+03 2.151016588243e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.36165180e-01 -1.47405290e+00 2.83690969e-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 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.007399447 0.000537748 0.000175799 -0.015671121 0.072214665 -0.008771932 -0.042714692 0.085749531 -0.014955504 -0.043743206 -0.086476429 0.013228539 0.048557963 0.032137214 0.077741229 0.034971817 -0.054332801 -0.072421440 -0.005755720 -0.001729191 -0.001294567 0.073291053 0.000480876 0.001468854 -0.069630119 0.018402069 -0.004552691 0.009067358 -0.008727482 0.001127393 0.014901904 0.013732960 -0.002007821 -0.013542455 0.003205287 0.000490650 0.001333792 0.019715274 -0.003213877 0.011430045 -0.072052604 0.009676446 -0.011599310 -0.006039419 0.000839814 0.005778414 -0.003120147 0.000685205 -0.005961998 0.010802575 -0.001876161 0.000868244 0.006324450 0.006193656 -0.002490006 -0.004522608 -0.005742499 -0.007703672 0.001803957 -0.001197194 0.009689520 0.003592056 0.010936558 0.009535044 -0.008215689 -0.009189729 0.013687332 -0.004216338 0.000720484 -0.001925911 0.004026991 -0.000520105 -0.002629262 -0.007208088 0.001116417 -0.000415055 0.001204176 -0.000223339 0.000018239 -0.002972652 0.000483172 -0.000715398 0.000332371 0.000073714 -0.001124444 -0.000431576 -0.001231282 -0.000244580 -0.001559376 -0.002212907 0.000332714 0.001341970 0.002193233 -0.005154863 -0.004181970 -0.003698198 -0.005265847 -0.002469427 0.004737270 -0.004575224 -0.007348374 0.001220812 0.086476429 0.024687668 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1154.13814509664 -1154.13857100823 -0.000425911592 -1154.13857007968 0.000000928548 -1154.13856938471 0.000000694971 -1154.13857068707 -0.000001302359 -1154.13858505411 -0.000014367038 -1154.13858307871 0.000001975400 -1154.13858533975 -0.000002261041 -1154.13858540918 -0.000000069433 -1154.13858565462 -0.000000245435 -1154.13858565695 -0.000000002330 -1154.13858565853 -0.000000001579 -1154.13858565900 -0.000000000469 -1154.13858565899 0.000000000005 -1154.13858565901 -0.000000000016 -1154.13858566 15 1.149061498053e+03 -6.172867220537e+03 2.132023354251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.841674 -18.817150 -18.816896 -18.801964 -18.801615 -18.775565 -14.227585 -14.213289 -14.080036 -10.045946 -10.010900 -9.998870 -9.997817 -9.987432 -9.984283 -9.971292 -9.964078 -9.962022 -9.958941 -9.953681 -9.950450 -9.943909 -9.940039 -1.126509 -1.110383 -1.017195 -0.989663 -0.971482 -0.954966 -0.902864 -0.841330 -0.825097 -0.772725 -0.751296 -0.730462 -0.725424 -0.691481 -0.681474 -0.653888 -0.609284 -0.602657 -0.583963 -0.560681 -0.548642 -0.541810 -0.520006 -0.504934 -0.491961 -0.485273 -0.480099 -0.471419 -0.470536 -0.463620 -0.453152 -0.444944 -0.440825 -0.439753 -0.431126 -0.426137 -0.422420 -0.413663 -0.404579 -0.396754 -0.384934 -0.377953 -0.364508 -0.355955 -0.351304 -0.336364 -0.320095 -0.311418 -0.286787 -0.280727 -0.276457 -0.272612 -0.270815 -0.260032 -0.254747 -0.252865 -0.243433 -0.240651 -0.227210 -0.159661 -0.141360 -0.101030 -0.087571 -0.067000 -0.051141 -0.015803 -0.006927 0.034928 0.048315 0.057129 0.062294 0.066321 0.079765 0.083148 0.097161 0.114094 0.119014 0.119952 0.127873 0.131421 0.135514 0.136181 0.139197 0.144982 0.150725 0.154600 0.163148 0.169054 0.183041 0.194065 0.197946 0.203210 0.213364 0.221948 0.224377 0.231402 0.241435 0.244705 0.247492 0.260053 0.262726 0.268999 0.278651 0.284744 0.294201 0.296093 0.299810 0.303531 0.310756 0.315382 0.317395 0.321415 0.330248 0.334839 0.343999 0.351132 0.351645 0.356894 0.362363 0.368515 0.371048 0.379553 0.380337 0.387076 0.389208 0.393504 0.420677 0.427687 0.430886 0.448399 0.458775 0.461762 0.467871 0.478650 0.482105 0.507836 0.511217 0.522241 0.525524 0.529215 0.539856 0.550766 0.568850 0.571409 0.575876 0.579311 0.598652 0.605431 0.614350 0.627658 0.656646 0.657783 0.661922 0.663301 0.673020 0.681119 0.694826 0.711130 0.730499 0.733082 0.739884 0.754779 0.782343 0.788357 0.796752 0.812863 0.820771 0.852110 0.863296 0.871176 0.878618 0.892455 0.907037 0.908568 0.915117 0.930658 0.943260 0.990255 1.006972 1.010417 1.017461 1.021081 1.038101 1.056112 1.073084 1.099109 1.112111 1.144058 1.155633 1.177034 1.213073 1.262057 1.284502 1.308716 1.322745 1.354397 1.364024 1.406773 1.431915 1.486596 1.529225 1.546458 1.689530 1.725282 1.728395 1.783497 22.207860 22.277791 22.459054 22.479840 22.522961 22.526965 22.542883 22.558775 22.614357 22.628775 22.672792 22.680107 22.730143 22.743586 31.324560 31.342079 31.478776 41.432227 41.447005 41.511199 41.526597 41.537741 41.561594 29.116690 29.116711 29.116796 29.116806 29.116961 29.117122 22.046793 22.046850 22.043840 15.956618 15.955016 15.954658 15.955363 15.958285 15.954135 15.953629 15.954412 15.954048 15.953992 15.954093 15.952899 15.954029 15.954091 2.499239 2.491284 2.505655 2.457133 2.819440 2.815456 2.152417 1.578479 1.653660 1.808793 1.891704 1.647727 1.701804 1.877717 1.750815 1.975449 1.795923 1.542890 1.838201 1.826069 1.650038 1.407427 1.787721 2.239137 1.982858 1.706809 1.979573 1.684171 1.924743 1.583237 1.244833 1.802603 1.621419 2.269083 1.292414 1.254768 1.301236 1.641290 1.933099 1.509888 1.129779 1.882865 1.282444 1.497755 1.468227 2.154929 1.560082 1.616569 2.072854 1.593243 1.501361 2.382394 2.404710 2.386133 2.585443 1.543783 2.410408 2.583840 1.823891 2.345613 2.452058 2.124185 1.431549 1.585644 1.946113 2.084249 1.956427 2.398742 2.541604 1.687379 1.639313 1.934852 2.015430 1.763916 2.662967 1.693054 1.717284 1.595984 1.675264 1.721530 2.095495 1.267418 1.668069 1.867739 2.129078 2.273550 1.818770 1.545641 2.182398 1.645363 2.091872 2.168683 1.776271 1.530687 1.359459 2.298590 1.412726 1.818465 1.775612 1.923836 1.325900 1.748922 1.681747 1.659737 1.656869 1.440404 1.826537 1.503822 1.459115 1.716070 1.523007 1.941902 1.626896 1.848319 1.679272 1.666966 2.092834 2.022984 2.109730 1.654917 2.076417 2.285316 2.096643 1.724472 2.200520 2.111449 2.203061 2.213273 1.587630 1.991671 1.845857 2.355452 1.918718 2.281831 2.011692 2.095443 2.077647 2.114443 2.573844 2.558985 2.426083 2.406963 2.647111 2.729813 3.261330 2.483673 2.457735 2.342656 2.385220 2.108629 2.605212 2.585862 2.557275 2.290468 2.578939 2.466845 2.356781 2.397722 2.378515 2.499315 2.506878 2.380334 2.605878 2.429315 2.710937 2.422737 2.550581 2.483840 2.467072 2.771451 2.810332 2.614246 2.846218 2.759079 2.641922 2.836051 2.701631 2.926120 3.017386 2.938576 2.891785 2.565249 2.743884 2.928046 2.928907 2.959956 2.918042 2.749369 2.840174 2.752727 2.674164 2.782121 3.243166 2.899865 3.015506 3.915672 3.734917 3.071725 3.038763 3.889406 4.837500 4.827110 5.057472 5.381521 5.358926 5.394837 57.410986 57.409694 57.409573 57.390663 57.411091 57.407857 57.403779 57.406568 57.390351 57.396849 57.398435 57.399436 57.382669 57.384175 80.066863 80.066873 80.071578 105.851734 105.851827 105.841121 105.844329 105.838649 105.837739 1.149061498053D+03 PT4594.700S Sat Dec 2 09:37:43 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.304626 -0.185627 -0.182595 -0.195070 -0.177105 -0.178745 -0.454775 0.029755 0.041186 0.307017 0.221986 0.273825 -0.269818 0.099718 -0.497241 0.395059 -0.422151 -0.352284 -0.359428 0.346805 -0.350247 -0.347624 -0.528178 0.358347 0.316172 0.298109 0.285564 0.266349 0.266050 0.289461 0.288747 0.237263 0.237980 0.246118 0.00000 -18.77557 -14.22759 -14.21329 -14.08004 -10.04595 -10.01090 -9.99887 -9.99782 -9.98743 -9.98428 -9.97129 -9.96408 -9.96202 -9.95894 -9.95368 -9.95045 -9.94391 -9.94004 -1.12651 -1.11038 -1.01719 -0.98966 -0.97148 -0.95497 -0.90286 -0.84133 -0.82510 -0.77273 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194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13227 0.85945 0.93655 0.90714 1.16348 0.96171 1.31697 0.39425 0.16384 0.48946 1.13252 0.85917 0.97368 0.86807 1.31272 1.04749 1.01448 0.43421 0.22755 0.37765 1.13276 0.85882 0.99158 0.92908 1.25892 0.98338 1.04315 0.39162 0.24429 0.37208 1.13276 0.85884 0.99013 0.92965 1.27376 0.96616 1.04744 0.40448 0.23871 0.37798 1.13277 0.85881 0.99273 0.93123 1.16886 1.08967 1.02460 0.33956 0.31162 0.34654 1.13277 0.85881 0.99230 0.93056 1.34249 0.91387 1.02762 0.43494 0.21823 0.34907 1.15911 0.83110 0.82243 0.75693 0.97005 1.01532 1.14350 0.13675 0.16049 0.46602 1.15966 0.83047 0.89383 0.64722 1.00448 0.94124 0.96371 0.17687 0.04988 0.31487 1.15967 0.83047 0.89533 0.64473 1.00162 0.94835 0.95806 0.17267 0.08992 0.27123 1.17435 0.81400 0.76477 0.33114 0.81997 0.94813 0.81608 -0.09185 -0.10616 0.20198 1.17438 0.81387 0.76695 0.33924 0.90699 0.80252 0.84085 0.01229 -0.06518 0.21217 1.17439 0.81385 0.75636 0.49281 0.90238 0.90061 0.79106 -0.05838 -0.19118 0.14060 1.17434 0.81405 0.75212 0.56089 0.92401 0.94227 0.76161 0.00460 0.11957 0.22896 1.17450 0.81398 0.78857 0.25320 0.90098 0.84696 0.74862 0.09354 0.06651 0.17356 1.17426 0.81404 0.74490 0.57132 0.91215 0.94753 0.79378 0.12361 0.14251 0.25298 1.17437 0.81393 0.76487 0.37953 0.77341 0.95369 0.85195 -0.07936 -0.27489 0.22280 1.17436 0.81402 0.75219 0.58468 0.92993 0.94098 0.74888 0.11375 0.11850 0.21545 1.17439 0.81399 0.75476 0.58061 0.91288 0.93058 0.76445 0.01712 0.16648 0.20392 1.17437 0.81402 0.74973 0.57836 0.92848 0.89616 0.79122 0.10293 0.07442 0.20997 1.17442 0.81398 0.77170 0.36136 0.78111 0.93231 0.85146 -0.07096 -0.15900 0.15228 1.17438 0.81402 0.75524 0.57653 0.94962 0.89754 0.76738 0.12340 0.10262 0.19803 1.17438 0.81402 0.75496 0.56420 0.91576 0.92607 0.77325 0.08986 0.16255 0.19789 1.17436 0.81429 0.74968 0.69418 0.93680 0.71726 0.97705 0.19037 0.08110 0.18797 0.48437 0.15143 0.50315 0.17645 0.50423 0.19485 0.50563 0.20448 0.50725 0.20530 0.51527 0.25242 0.50541 0.20116 0.50566 0.20341 0.51053 0.25111 0.51044 0.25013 0.51194 0.23988 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 O O O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.325139 -0.247539 -0.205695 -0.219896 -0.196395 -0.200654 -0.461714 0.017765 0.027965 0.327598 0.195920 0.277499 -0.282430 0.139587 -0.477094 0.419697 -0.392738 -0.319180 -0.319646 0.391345 -0.358761 -0.372935 -0.523050 0.364196 0.320398 0.300921 0.289884 0.287446 0.232317 0.293433 0.290925 0.238359 0.239430 0.248180 0.00000 3.10411119e-01 -1.54374493e+00 3.48823856e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7890 -3.9238 0.0887 4.0033 -218.0028 -120.4800 -131.4065 13.2842 -1.6118 2.2707 -61.3730 36.1498 25.2232 13.2842 -1.6118 2.2707 -16.4860 -57.4111 30.3491 -32.4665 27.2045 28.2950 -6.5164 -2.3932 11.9968 2.3343 -19981.9868 -1507.8834 -205.3262 267.1845 -334.1095 10.5471 -51.1999 -167.8834 -73.9330 -2620.8435 -2300.2738 -314.3680 -37.0324 -34.7066 -36.0398 0 -1154.1385857 6.621E-9 6.881E-5 -45.629325,26.8764578,18.7528672,9.8764703,-1.198369,1.6881984 C01 [X(C14H11N3O6)] 0.3104111 -1.5437449 0.0348824 @ 0.000064667 -0.000041995 0.000016765 -0.000066707 0.000128287 0.000051163 -0.000041417 -0.000041916 -0.000002014 -0.000031106 0.000072020 -0.000003068 -0.000020466 -0.000028425 -0.000020889 -0.000000116 0.000024901 0.000004258 0.000029763 0.000086397 0.000081436 -0.000154844 -0.000037500 0.000002889 0.000207275 -0.000042550 0.000022753 -0.000041447 -0.000055581 0.000034501 0.000001437 0.000085198 -0.000053521 0.000047489 0.000011379 -0.000011608 0.000066122 -0.000018109 0.000034373 -0.000073503 -0.000230649 -0.000152337 -0.000035669 -0.000072678 0.000001665 0.000262625 0.000030800 0.000012140 -0.000099003 0.000010843 -0.000015045 0.000049195 -0.000022069 0.000028332 -0.000101152 0.000126381 0.000046571 -0.000280498 0.000025164 -0.000016604 0.000062087 0.000012924 -0.000009728 0.000150422 -0.000049673 -0.000019474 -0.000011126 0.000052876 -0.000003074 -0.000068924 0.000026148 -0.000010270 0.000036982 0.000007465 -0.000027186 0.000008286 0.000004172 0.000001080 0.000019028 -0.000016928 0.000005659 -0.000020556 -0.000007224 0.000003861 0.000078347 -0.000049089 -0.000009171 -0.000018583 -0.000000189 0.000000645 -0.000009246 0.000006076 0.000003806 -0.000006396 0.000001599 -0.000000695 -0.000008080 -0.000006994 0.000002206 0.000005118 0.000008938 0.000000579 306.1662999999998 AuxInfo=1/0/N:23,18,19,21,22,17,13,15,12,20,16,10,11,14,7,9,8,2,5,6,3,4,1/E:(2,3)(4,5)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:34OO1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s1s10;;s10;s2s7s12;s11;s8s15;s13s16;s12;s12;s9;s18s20;s19s20;s1;s7;s13;s15;s17;s18;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000224488 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H11N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.1662999999998 0 1 AuxInfo=1/0/N:23,18,19,21,22,17,13,15,12,20,16,10,11,14,7,9,8,2,5,6,3,4,1/E:(2,3)(4,5)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:34OO1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s1s10;;s10;s2s7s12;s11;s8s15;s13s16;s12;s12;s9;s18s20;s19s20;s1;s7;s13;s15;s17;s18;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26513.inp" -scrdir="/scratch/" chk=000224488-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 000224488 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000283 0.000070 0.025581 0.006404 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.322350e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1737.6438898666 252 596 252 82 82 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 34 34 34 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 0 306.1662999999998 AuxInfo=1/0/N:23,18,19,21,22,17,13,15,12,20,16,10,11,14,7,9,8,2,5,6,3,4,1/E:(2,3)(4,5)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:34OO1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s1s10;;s10;s2s7s12;s11;s8s15;s13s16;s12;s12;s9;s18s20;s19s20;s1;s7;s13;s15;s17;s18;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.918050 0.000000 6.090948 7.034829 0.000000 5.113308 7.682641 2.283529 0.000000 9.112125 7.007589 13.740839 13.765476 0.000000 8.213667 7.368833 13.489091 13.165140 2.281834 0.000000 2.609700 2.345918 6.424878 6.368997 7.419759 7.082817 0.000000 4.966673 6.695705 1.291995 1.295487 13.097348 12.678399 5.686155 0.000000 8.058248 6.505785 12.969001 12.842581 1.289896 1.290883 6.568823 12.248181 0.000000 2.380511 2.960989 5.026801 5.018247 8.815987 8.472830 1.408110 4.282651 7.976292 0.000000 1.403113 4.370539 4.790061 4.151509 9.656998 9.024782 2.405262 3.756537 8.702981 1.437080 0.000000 4.653658 2.424290 8.720504 8.820118 5.027824 5.024355 2.455628 8.087996 4.292052 3.817991 4.822428 0.000000 3.692038 2.915118 4.191198 4.807008 9.574046 9.484244 2.508765 3.781458 8.858417 1.417276 2.463814 4.573264 0.000000 3.983166 1.267963 7.260972 7.524891 6.489140 6.517053 1.396219 6.701335 5.799453 2.520409 3.751220 1.509461 3.085639 0.000000 2.487674 5.381407 3.644390 2.751920 11.044188 10.418555 3.707442 2.480502 10.100525 2.469893 1.400299 6.158098 2.853660 4.972708 0.000000 3.741255 5.314022 2.377120 2.376488 11.621381 11.222983 4.210622 1.476215 10.775018 2.806446 2.414035 6.614027 2.430813 5.240910 1.415332 0.000000 4.224332 4.276939 2.783650 3.651935 10.975416 10.824050 3.771467 2.493735 10.238817 2.447319 2.826607 5.964718 1.408176 4.488040 2.473676 1.409120 0.000000 6.014023 2.840556 9.694033 9.995443 4.182962 4.802515 3.709972 9.176925 3.781352 4.985362 6.105060 1.419407 5.507203 2.495317 7.398423 7.719999 6.913016 0.000000 4.418637 3.703840 9.314388 9.092912 4.803905 4.176983 2.929946 8.529490 3.780290 4.308994 4.967423 1.421409 5.346952 2.584361 6.357638 7.066899 6.660379 2.453586 0.000000 6.767520 5.051486 11.493904 11.428052 2.380801 2.381155 5.111497 10.796050 1.486987 6.516853 7.308114 2.805078 7.373072 4.312655 8.698663 9.320832 8.756340 2.421824 2.423824 0.000000 6.956855 4.238482 11.053159 11.247591 2.777920 3.653718 4.891479 10.486195 2.499242 6.239201 7.245689 2.455727 6.868209 3.804855 8.589315 9.017935 8.274804 1.405941 2.837237 1.412033 0.000000 5.626082 4.863468 10.720502 10.449352 3.649467 2.770247 4.326312 9.921730 2.494299 5.710304 6.311181 2.456112 6.740221 3.864316 7.705795 8.462730 8.064348 2.834369 1.407399 1.411163 2.471107 0.000000 1.469542 6.385827 6.473965 4.997949 10.175015 9.048614 4.077172 5.225725 9.056762 3.737572 2.461346 6.006620 4.921865 5.441568 2.899906 4.312883 5.156137 7.369856 5.579898 7.872520 8.212521 6.642641 0.000000 2.076582 3.242498 6.984194 6.603216 7.216948 6.604024 1.025438 6.101399 6.249425 2.043109 2.455928 2.578631 3.365708 2.092162 3.855189 4.658440 4.489273 3.941232 2.548843 4.865531 4.916121 3.882744 3.461424 0.000000 4.545005 2.210438 4.865775 5.784476 9.163006 9.311887 2.761893 4.672470 8.565866 2.165091 3.447289 4.302614 1.090648 2.806524 3.944105 3.429275 2.182216 5.007506 5.303358 7.084505 6.404272 6.640214 5.869035 3.757917 0.000000 2.814046 6.426341 3.944606 2.382637 11.781978 10.998501 4.601119 2.659838 10.781584 3.478869 2.196927 7.013901 3.944723 5.928914 1.092041 2.164366 3.445622 8.299455 7.058283 9.427360 9.429054 8.350829 2.636078 4.568739 5.035328 0.000000 5.316787 4.749495 2.444918 3.981044 11.657940 11.652793 4.683917 2.695783 10.996603 3.446133 3.918622 6.705628 2.184839 5.200035 3.451864 2.166399 1.092457 7.521725 7.521480 9.509807 8.912944 8.913531 6.222266 5.481724 2.539678 4.325902 0.000000 6.472289 2.483936 9.463661 9.999896 4.862998 5.784765 3.989785 9.079453 4.677609 5.083321 6.341498 2.162830 5.332725 2.644764 7.535762 7.665676 6.706955 1.094056 3.433885 3.426021 2.182400 3.927917 7.885666 4.449176 4.659394 8.506163 7.180738 0.000000 3.592502 4.063209 8.819224 8.394593 5.762291 4.814556 2.669183 7.941362 4.646811 3.901646 4.299432 2.198733 5.094152 2.844111 5.669806 6.515177 6.295996 3.455341 1.095845 3.409827 3.932209 2.154554 4.656303 2.033249 5.258995 6.273959 7.235119 4.347703 0.000000 7.997374 4.913057 11.859443 12.170598 2.434913 3.977616 5.857243 11.359847 2.696754 7.163476 8.230755 3.457223 7.678731 4.685007 9.550939 9.904203 9.080832 2.190116 3.929775 2.170534 1.092925 3.450371 9.265305 5.948885 7.115142 10.418627 9.644615 2.549252 5.024463 0.000000 5.885215 5.840804 11.312868 10.853829 3.967530 2.420502 5.019070 10.434923 2.687080 6.344828 6.750233 3.458252 7.478419 4.770407 8.125044 9.006108 8.743876 3.926748 2.191330 2.168497 3.449606 1.092890 6.708595 4.412524 7.485402 8.659214 9.646566 5.020391 2.504654 4.333284 0.000000 2.128577 6.854037 6.245418 4.634767 10.853422 9.662605 4.608568 4.986805 9.708438 4.108618 2.779175 6.611128 5.156154 5.975536 2.885227 4.243661 5.214019 8.011551 6.165837 8.521047 8.879299 7.246105 1.105578 4.095770 6.146180 2.424408 6.233939 8.517425 5.172907 9.949207 7.269392 0.000000 2.128132 6.819674 6.240873 4.636635 10.816724 9.783090 4.600033 4.983724 9.744376 4.097722 2.772137 6.620023 5.143206 5.962652 2.881498 4.237182 5.203500 7.921080 6.322163 8.550800 8.807047 7.393432 1.105488 4.079067 6.129973 2.428643 6.222833 8.354780 5.489168 9.823611 7.511357 1.811802 0.000000 2.054531 6.797622 7.567613 6.079116 9.754310 8.451065 4.453410 6.323672 8.589606 4.433960 3.336153 6.016323 5.733880 5.722928 3.969511 5.373900 6.127135 7.359421 5.361274 7.525535 8.035085 6.243946 1.099104 3.638614 6.598889 3.730210 7.209119 8.000226 4.410578 9.094084 6.157089 1.806093 1.805639 0.000000 C14H11N3O6 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 0 306.1662999999998 AuxInfo=1/0/N:23,18,19,21,22,17,13,15,12,20,16,10,11,14,7,9,8,2,5,6,3,4,1/E:(2,3)(4,5)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:34OO1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s1s10;;s10;s2s7s12;s11;s8s15;s13s16;s12;s12;s9;s18s20;s19s20;s1;s7;s13;s15;s17;s18;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7720503 0.0858748 0.0776947 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 67677 LenC2= 10118 LenP2D= 32234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.31D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 233 233 234 234 234 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1153.51175635460 -1153.58266972206 -0.070913367464 -1147.59878211306 5.983887609003 -1153.59889227050 -6.000110157443 -1151.65011931596 1.948772954539 -1154.04041854828 -2.390299232322 -1153.12705372501 0.913364823275 -1154.00546203668 -0.878408311668 -1154.09593040138 -0.090468364705 -1154.13225507876 -0.036324677380 -1154.13677428823 -0.004519209464 -1154.13791702639 -0.001142738163 -1154.13855905039 -0.000642023997 -1154.13857150483 -0.000012454443 -1154.13857702473 -0.000005519901 -1154.13857825416 -0.000001229434 -1154.13857664292 0.000001611240 -1154.13857886887 -0.000002225949 -1154.13857881591 0.000000052959 -1154.13857889976 -0.000000083849 -1154.13857897081 -0.000000071052 -1154.13857897502 -0.000000004205 -1154.13857897504 -0.000000000025 -1154.13857897528 -0.000000000235 -1154.13857897529 -0.000000000011 -1154.13857898 25 1.149061518530e+03 -6.172867472135e+03 2.132023484763e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428959. IVT= 212566 IEndB= 212566 NGot= 939524096 MDV= 431192150 LenX= 431192150 LenY= 431128205 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= 31878 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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=516226737. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 1.56D+03 2.15D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.01D+03 7.18D+00. 102 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 1.85D+00 1.14D-01. 102 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 1.70D-03 5.25D-03. 95 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 3.33D-07 4.48D-05. 30 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 3.74D-11 6.92D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 7.39D-15 8.02D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 536 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 425.762 -3.103 214.362 -5.773 -8.414 83.141 775.485 15.937 586.517 -20.267 -37.384 136.447 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2852.700S Sat Dec 2 09:49:50 2017 -18.84167 -18.81715 -18.81690 -18.80196 -18.80161 -18.77557 -14.22759 -14.21329 -14.08003 -10.04595 -10.01089 -9.99887 -9.99782 -9.98743 -9.98428 -9.97129 -9.96408 -9.96203 -9.95894 -9.95368 -9.95044 -9.94391 -9.94004 -1.12651 -1.11038 -1.01719 -0.98966 -0.97148 -0.95497 -0.90286 -0.84133 -0.82510 -0.77272 -0.75130 -0.73046 -0.72542 -0.69148 -0.68147 -0.65389 -0.60928 -0.60266 -0.58396 -0.56068 -0.54864 -0.54181 -0.52001 -0.50493 -0.49196 -0.48528 -0.48010 -0.47142 -0.47054 -0.46362 -0.45315 -0.44494 -0.44082 -0.43975 -0.43113 -0.42614 -0.42242 -0.41366 -0.40458 -0.39675 -0.38493 -0.37795 -0.36451 -0.35595 -0.35130 -0.33636 -0.32009 -0.31142 -0.28679 -0.28073 -0.27646 -0.27261 -0.27081 -0.26003 -0.25475 -0.25287 -0.24344 -0.24065 -0.22721 -0.15966 -0.14136 -0.10103 -0.08757 -0.06700 -0.05114 -0.01580 -0.00692 0.03492 0.04832 0.05713 0.06230 0.06632 0.07977 0.08315 0.09716 0.11409 0.11901 0.11996 0.12786 0.13141 0.13552 0.13619 0.13920 0.14499 0.15073 0.15460 0.16315 0.16906 0.18302 0.19407 0.19795 0.20321 0.21336 0.22195 0.22439 0.23141 0.24142 0.24469 0.24751 0.26005 0.26273 0.26899 0.27866 0.28475 0.29420 0.29606 0.29980 0.30351 0.31076 0.31539 0.31741 0.32143 0.33025 0.33485 0.34398 0.35115 0.35167 0.35690 0.36237 0.36851 0.37104 0.37956 0.38037 0.38710 0.38922 0.39350 0.42068 0.42770 0.43090 0.44841 0.45877 0.46177 0.46789 0.47868 0.48215 0.50785 0.51123 0.52224 0.52552 0.52922 0.53985 0.55077 0.56885 0.57141 0.57588 0.57932 0.59867 0.60543 0.61437 0.62767 0.65666 0.65778 0.66191 0.66330 0.67302 0.68112 0.69482 0.71112 0.73050 0.73307 0.73988 0.75479 0.78235 0.78836 0.79674 0.81286 0.82077 0.85211 0.86330 0.87118 0.87862 0.89246 0.90702 0.90856 0.91511 0.93065 0.94327 0.99025 1.00696 1.01042 1.01745 1.02109 1.03811 1.05610 1.07309 1.09913 1.11212 1.14404 1.15558 1.17706 1.21307 1.26205 1.28446 1.30872 1.32274 1.35439 1.36404 1.40678 1.43192 1.48661 1.52923 1.54646 1.68954 1.72529 1.72841 1.78351 22.20786 22.27779 22.45905 22.47983 22.52296 22.52697 22.54288 22.55878 22.61436 22.62878 22.67279 22.68011 22.73014 22.74359 31.32455 31.34208 31.47878 41.43222 41.44701 41.51120 41.52660 41.53774 41.56160 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 O O O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.325201 -0.247514 -0.205702 -0.219899 -0.196390 -0.200640 -0.461667 0.017752 0.027991 0.327571 0.196009 0.277589 -0.282402 0.139467 -0.477210 0.419749 -0.392695 -0.319201 -0.319652 0.391161 -0.358677 -0.372889 -0.522993 0.364197 0.320389 0.300943 0.289886 0.287451 0.232320 0.293401 0.290931 0.238337 0.239411 0.248173 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 21 22 23 O O O O O O N N N C C C C C C C C C C C C C C -0.325201 -0.247514 -0.205702 -0.219899 -0.196390 -0.200640 -0.097470 0.017752 0.027991 0.327571 0.196009 0.277589 0.037986 0.139467 -0.176266 0.419749 -0.102809 -0.031750 -0.087332 0.391161 -0.065276 -0.081958 0.202929 0.00000 -2.81936983e-01 1.54024852e+00 1.69847657e-01 4.25761724e+02 -3.10336746e+00 2.14362380e+02 -5.77302700e+00 -8.41428798e+00 8.31405209e+01 -7.2609 -2.8483 -1.6769 -0.0007 -0.0003 0.0003 19.1457 23.8370 41.7976 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1410 23.8106 41.7936 58.4398 63.9242 74.2813 87.2886 106.4826 130.1517 145.5668 159.9373 182.3452 187.5900 233.8004 244.0076 264.1091 291.1434 307.4756 346.4352 358.0015 407.3928 415.4464 452.4872 468.3451 482.7618 489.9261 502.6148 532.3792 555.2755 573.0326 623.4540 629.7055 657.2755 685.1263 691.0716 697.6026 727.0556 737.4396 758.2098 769.8618 782.1245 809.9534 846.5334 865.0502 871.8171 884.6573 886.9524 896.3788 986.1386 998.1255 999.4294 1003.4896 1011.2485 1075.0161 1087.3359 1093.8537 1113.7087 1117.4304 1124.6110 1155.7130 1185.3436 1197.6134 1206.9762 1219.9371 1246.7254 1254.2956 1294.2913 1308.3040 1359.6026 1366.7937 1399.5324 1402.5886 1412.0297 1424.8022 1448.1980 1466.5635 1468.8708 1475.5459 1490.8237 1518.3129 1577.5009 1599.9159 1606.1830 1608.0040 1615.5734 2980.5541 3076.8497 3135.6109 3139.3692 3166.7387 3184.8620 3185.3615 3188.0906 3190.3383 3204.3597 3490.2051 8.5132 6.2672 8.5142 11.5306 6.8347 6.9051 6.9108 4.3490 8.2181 5.2092 5.3989 5.9496 1.9517 5.9536 2.3187 4.5936 6.6814 7.0066 7.3459 5.8410 2.8682 6.9628 4.1227 4.0909 6.5693 8.0114 7.6774 5.8259 5.0392 5.0526 7.1111 7.7606 5.8814 3.8922 6.5770 6.5720 1.6173 9.9589 3.1313 3.6125 6.0418 5.5188 1.4174 1.4008 4.2172 3.8339 2.2046 1.4697 1.3685 6.0563 1.3291 2.8576 1.4479 3.7802 2.4911 2.5614 1.3542 1.2558 1.6503 1.3633 1.3946 2.5338 7.4199 5.0294 2.0947 2.5614 1.5272 1.6724 9.1267 7.0880 4.1690 10.8360 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