Gaussian 09 GINC-KIMIK2069 CBGUSER 000254813 EM64L-G09RevD.01 13-Feb-2018 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 228.16199999999986 0 1 AuxInfo=1/0/N:17,15,16,12,13,11,9,5,18,8,14,6,7,10,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.3,14.3,15.1,17.1,18.1/rA:28O1O1NN1CC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;;;;s3s5;s1s5;s7;s6;s2s3;s9;s8;s8;s10s11;s12;s13;s15s16;s4s14;s5;s5;s3;s9;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30501.inp" -scrdir="/scratch/" chk=000254813.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254813 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 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 2 3 3 3 4 5 5 5 5 6 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 7 10 6 10 21 18 6 7 19 20 9 8 12 13 11 22 14 14 23 15 24 16 25 18 17 26 17 27 28 1.2139 1.2104 1.3771 1.4584 1.0446 1.157 1.5042 1.5207 1.1193 1.1173 1.3877 1.489 1.4034 1.405 1.4138 1.0858 1.4583 1.3783 1.0954 1.3961 1.0892 1.3972 1.0943 1.4224 1.4004 1.0898 1.3979 1.0902 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 6 6 6 7 7 19 3 3 5 1 1 5 7 7 12 6 6 11 2 2 3 9 9 14 8 8 15 8 8 16 10 10 11 12 12 17 13 13 17 15 15 16 3 3 3 5 5 5 5 5 5 6 6 6 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 10 21 21 7 19 20 19 20 20 5 9 9 5 8 8 12 13 13 11 22 22 3 14 14 14 23 23 15 24 24 16 25 25 11 18 18 17 26 26 17 27 27 16 28 28 123.2954 120.2092 116.4395 117.4249 108.0337 108.6556 108.0066 109.2912 104.6798 120.1931 119.8583 119.9141 121.5395 121.7679 116.6925 122.5571 117.6355 119.7955 120.0362 120.8849 119.0788 115.5651 130.1294 114.3051 121.0948 118.7511 120.1541 119.907 120.7344 119.354 120.0861 119.4961 120.4169 121.4086 117.495 121.0962 120.1579 119.9568 119.8851 119.9484 119.8955 120.1552 120.0973 119.8939 120.0085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 4 4 18 18 14 14 2 2 -1 -2 180.9435 estimate D2E/DX2|estimate D2E/DX2 179.9709 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 10 10 21 21 6 6 21 21 7 7 19 19 20 20 6 6 19 19 20 20 3 3 5 5 1 1 5 5 7 7 13 13 7 7 12 12 6 6 22 22 2 2 3 3 9 9 23 23 8 8 24 24 8 8 25 25 12 12 26 26 13 13 27 27 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 6 6 6 6 10 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 9 5 9 2 14 2 14 3 9 3 9 3 9 1 8 1 8 1 8 11 22 11 22 12 13 12 13 15 24 15 24 16 25 16 25 14 23 14 23 11 18 11 18 10 18 10 18 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 28 -178.2456 -0.3841 4.573 -177.5655 -179.7732 0.4198 -2.4934 177.6996 -26.8311 155.3086 95.5263 -82.334 -151.4441 30.6956 23.2415 -156.857 -99.1298 80.7717 147.536 -32.5625 0.2521 -179.8089 178.1196 -1.9414 151.1875 -27.5497 -28.7138 152.549 -179.3687 -0.1543 -0.6578 178.5566 179.8299 0.1703 1.0563 -178.6033 -0.1947 179.8681 179.8653 -0.072 179.8769 0.0205 -0.3508 179.7928 0.2576 -179.8912 -179.806 0.0452 -0.1049 179.7683 -179.3303 0.543 -0.6891 179.6519 178.9673 -0.6917 0.4751 -179.7557 -179.3983 0.3709 -0.0766 -179.8455 179.5815 -0.1874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 168 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= 8256 NPrTT= 43186 LenC2= 7087 LenP2D= 23498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.52D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00503 0.00763 0.01253 0.01486 0.01726 0.01777 0.01821 0.02026 0.02053 0.02074 0.02078 0.02095 0.02097 0.02110 0.02113 0.02121 0.02171 0.02190 0.03136 0.03787 0.04169 0.04641 0.05999 0.06350 0.07455 0.10623 0.13434 0.14936 0.15749 0.15966 0.15994 0.16000 0.16005 0.16010 0.16050 0.21344 0.22002 0.22092 0.22345 0.23451 0.23524 0.23772 0.24518 0.25167 0.25287 0.25363 0.28081 0.30776 0.31342 0.31601 0.32377 0.34122 0.34194 0.34391 0.34632 0.34739 0.34808 0.34890 0.35350 0.36225 0.37178 0.41029 0.41522 0.42035 0.42154 0.42615 0.45072 0.45642 0.45779 0.45881 0.46712 0.47601 0.49981 0.73775 0.79409 0.98580 1.20039 RFO step: Lambda=-1.02004793D-08. 1 2 3 0.00180495 0.00000258 0.00000000 0.00000079 0.00000006 0.00000006 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 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 2.40286 2.38794 2.59551 2.71108 1.96273 2.26149 2.88052 2.90246 2.09475 2.09417 2.64300 2.82501 2.68925 2.68938 2.68870 2.06429 2.78547 2.64959 2.06942 2.66415 2.06927 2.65965 2.06876 2.70687 2.67408 2.06923 2.67630 2.06903 2.07013 2.20219 2.04043 2.04056 2.08519 1.88632 1.88598 1.87754 1.87971 1.83372 2.10328 2.07888 2.10102 2.12472 2.09921 2.05925 2.14496 2.05756 2.08067 2.07964 2.09447 2.10907 2.09306 2.21396 1.97616 2.12095 2.08691 2.07532 2.09872 2.11007 2.07440 2.10186 2.06342 2.11791 2.10855 2.06332 2.11132 2.09595 2.09330 2.09393 2.09424 2.09388 2.09506 2.09493 2.09312 2.09514 3.15692 3.14173 -3.13896 0.00008 0.00663 -3.13751 -3.14112 0.00038 -0.00353 3.13797 -0.01436 3.12981 2.13800 -1.00101 -2.16941 0.97476 0.00654 -3.13660 -2.15010 0.98995 2.16464 -0.97850 -0.00040 3.14156 3.13865 -0.00258 3.13963 -0.00159 -0.00044 3.14152 -3.14118 0.00020 0.00004 3.14142 3.14131 -0.00038 0.00007 3.14157 0.00023 -3.14150 3.14145 -0.00027 3.14095 -0.00010 -0.00054 3.14159 0.00027 3.14131 -3.14119 -0.00015 -0.00012 3.14138 -3.14150 0.00000 -0.00011 3.14149 3.14159 0.00000 0.00009 3.14158 -3.14141 0.00008 0.00002 -3.14147 -3.14157 0.00012 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00005 0.00006 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00008 -0.00004 0.00003 0.00022 -0.00028 -0.00003 0.00005 0.00000 -0.00005 0.00007 0.00000 -0.00007 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00030 0.00004 -0.00094 -0.00060 -0.00007 -0.00014 0.00056 0.00050 0.00276 0.00242 0.00310 0.00275 0.00306 0.00272 -0.00214 -0.00181 -0.00234 -0.00201 -0.00229 -0.00196 0.00006 0.00000 0.00040 0.00034 0.00063 0.00052 0.00030 0.00019 -0.00011 -0.00001 0.00001 0.00010 0.00005 0.00006 -0.00006 -0.00005 -0.00005 -0.00004 0.00001 0.00002 0.00007 0.00003 0.00014 0.00009 -0.00006 -0.00001 -0.00007 -0.00002 0.00005 0.00003 -0.00004 -0.00006 0.00006 0.00004 0.00005 0.00003 -0.00005 -0.00004 -0.00004 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 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 0.00003 -0.00003 -0.00001 -0.00002 0.00003 0.00005 -0.00007 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00006 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00002 0.00000 0.00003 0.00017 0.00017 0.00021 0.00021 0.00024 0.00024 -0.00018 -0.00009 -0.00019 -0.00010 -0.00021 -0.00012 0.00002 0.00002 0.00001 0.00002 0.00010 0.00010 0.00001 0.00001 0.00005 -0.00001 0.00005 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00007 -0.00004 -0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00003 0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00009 0.00009 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00007 -0.00006 0.00005 0.00028 -0.00035 0.00000 0.00007 -0.00001 -0.00006 0.00006 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00033 0.00001 -0.00097 -0.00063 -0.00008 -0.00011 0.00057 0.00053 0.00293 0.00259 0.00331 0.00297 0.00330 0.00296 -0.00232 -0.00190 -0.00253 -0.00211 -0.00250 -0.00208 0.00008 0.00003 0.00042 0.00036 0.00073 0.00062 0.00032 0.00020 -0.00006 -0.00003 0.00006 0.00009 0.00005 0.00005 -0.00007 -0.00006 -0.00006 -0.00004 -0.00001 0.00002 0.00009 0.00003 0.00013 0.00007 -0.00005 0.00001 -0.00007 -0.00001 -0.00002 -0.00001 -0.00005 -0.00004 0.00003 0.00004 0.00002 0.00004 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 2.40285 2.38795 2.59549 2.71108 1.96273 2.26148 2.88054 2.90246 2.09467 2.09426 2.64302 2.82503 2.68925 2.68937 2.68867 2.06428 2.78545 2.64960 2.06942 2.66415 2.06926 2.65965 2.06876 2.70685 2.67408 2.06923 2.67630 2.06903 2.07013 2.20219 2.04046 2.04053 2.08526 1.88626 1.88603 1.87782 1.87937 1.83372 2.10336 2.07887 2.10096 2.12478 2.09921 2.05920 2.14495 2.05756 2.08067 2.07965 2.09445 2.10909 2.09303 2.21397 1.97618 2.12096 2.08692 2.07531 2.09872 2.11007 2.07440 2.10186 2.06341 2.11792 2.10852 2.06334 2.11132 2.09595 2.09331 2.09393 2.09424 2.09388 2.09507 2.09493 2.09311 2.09514 3.15691 3.14172 -3.13929 0.00009 0.00566 -3.13814 -3.14120 0.00027 -0.00296 3.13850 -0.01143 3.13240 2.14131 -0.99804 -2.16611 0.97773 0.00422 -3.13849 -2.15263 0.98784 2.16214 -0.98058 -0.00032 3.14158 3.13906 -0.00222 3.14037 -0.00098 -0.00012 -3.14146 -3.14124 0.00017 0.00010 3.14151 3.14136 -0.00033 0.00001 3.14150 0.00017 -3.14154 3.14145 -0.00026 3.14104 -0.00007 -0.00041 -3.14153 0.00022 3.14132 -3.14126 -0.00016 -0.00014 3.14137 -3.14155 -0.00004 -0.00008 3.14153 -3.14157 0.00004 0.00007 3.14156 -3.14144 0.00005 0.00004 -3.14145 -3.14157 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000008 0.007614 0.001805 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.282500e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 4 5 5 5 5 6 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 7 10 6 10 21 18 6 7 19 20 9 8 12 13 11 22 14 14 23 15 24 16 25 18 17 26 17 27 28 1.2715 1.2636 1.3735 1.4346 1.0386 1.1967 1.5243 1.5359 1.1085 1.1082 1.3986 1.4949 1.4231 1.4232 1.4228 1.0924 1.474 1.4021 1.0951 1.4098 1.095 1.4074 1.0947 1.4324 1.4151 1.095 1.4162 1.0949 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 6 6 6 7 7 19 3 3 5 1 1 5 7 7 12 6 6 11 2 2 3 9 9 14 8 8 15 8 8 16 10 10 11 12 12 17 13 13 17 15 15 16 3 3 3 5 5 5 5 5 5 6 6 6 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 10 21 21 7 19 20 19 20 20 5 9 9 5 8 8 12 13 13 11 22 22 3 14 14 14 23 23 15 24 24 16 25 25 11 18 18 17 26 26 17 27 27 16 28 28 126.1761 116.9082 116.9153 119.4727 108.0783 108.0585 107.5752 107.6995 105.0643 120.5093 119.1111 120.3794 121.7375 120.2759 117.9865 122.8969 117.8895 119.2135 119.1546 120.0045 120.8409 119.9234 126.8507 113.2259 121.5216 119.5711 118.9073 120.2477 120.8982 118.8541 120.4276 118.225 121.3474 120.8108 118.2198 120.9695 120.0891 119.9373 119.9736 119.9913 119.9704 120.0384 120.0308 119.9267 120.0425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 4 18 14 2 -1 180.8783 -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 10 10 21 21 6 6 21 21 7 7 19 19 20 20 6 6 19 19 20 20 3 3 5 5 1 1 5 5 7 7 13 13 7 7 12 12 6 6 22 22 2 2 3 3 9 9 23 23 8 8 24 24 8 8 25 25 12 12 26 26 13 13 27 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 6 6 6 6 10 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 9 5 9 2 14 2 14 3 9 3 9 3 9 1 8 1 8 1 8 11 22 11 22 12 13 12 13 15 24 15 24 16 25 16 25 14 23 14 23 11 18 11 18 10 18 10 18 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 -179.8492 0.0047 0.3801 -179.766 -179.9729 0.0219 -0.2021 179.7926 -0.8229 179.3251 122.4985 -57.3535 -124.2981 55.8499 0.3748 -179.7137 -123.1916 56.72 124.0245 -56.064 -0.023 179.9979 179.8311 -0.148 179.8877 -0.0913 -0.0252 -180.0041 -179.9763 0.0114 0.0024 179.9901 179.9839 -0.0217 0.0041 179.9985 0.0129 -179.9946 179.9919 -0.0156 179.9632 -0.0059 -0.0311 -180.0002 0.0155 179.9837 -179.977 -0.0088 -0.007 179.9877 -179.995 -0.0002 -0.006 179.9941 -180.0002 -0.0001 0.0051 179.9994 -179.9896 0.0046 0.0014 -179.9929 -179.9987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.16199999999986 AuxInfo=1/0/N:17,15,16,12,13,11,9,5,18,8,14,6,7,10,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.3,14.3,15.1,17.1,18.1/rA:28O1O1NN1CC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;;;;s3s5;s1s5;s7;s6;s2s3;s9;s8;s8;s10s11;s12;s13;s15s16;s4s14;s5;s5;s3;s9;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.326905 0.000000 2.679908 2.261819 0.000000 7.474757 3.702425 4.867034 0.000000 2.391084 4.758042 2.498563 6.903241 0.000000 2.903220 3.538483 1.377117 5.399575 1.504248 0.000000 1.213852 4.999803 2.960657 7.742539 1.520743 2.585086 0.000000 2.365088 6.461158 4.431525 9.141867 2.562041 3.889400 1.488986 0.000000 4.265227 4.070717 2.392692 4.846018 2.504092 1.387695 3.822325 4.952261 0.000000 4.002310 1.210431 1.458444 3.507373 3.867141 2.495717 4.401305 5.862739 2.868665 0.000000 5.185797 3.627697 2.781121 3.489930 3.805892 2.426614 4.985748 6.224936 1.413766 2.474166 0.000000 3.593962 7.468176 5.302398 9.878366 2.999230 4.487988 2.536843 1.403383 5.327454 6.742242 6.707049 0.000000 2.839634 7.033887 5.245080 9.906532 3.790849 4.931139 2.476237 1.404976 6.034491 6.597715 7.212880 2.429600 0.000000 5.092629 2.422240 2.450428 2.579278 4.324064 2.820297 5.218143 6.603266 2.431309 1.458324 1.378323 7.301758 7.456505 0.000000 4.756582 8.792961 6.655866 11.217146 4.373540 5.847242 3.806778 2.423316 6.628548 8.092655 8.016087 1.396131 2.797674 8.647379 0.000000 4.220446 8.429495 6.611732 11.241431 4.950100 6.193717 3.769481 2.427802 7.207296 7.973781 8.442191 2.802840 1.397190 8.778025 2.424605 0.000000 5.008458 9.217703 7.218138 11.840624 5.184250 6.579670 4.287404 2.799406 7.463194 8.634357 8.796488 2.423811 2.419990 9.307682 1.400421 1.397901 0.000000 6.383577 2.914602 3.753074 1.156978 5.746381 4.242657 6.603067 7.998646 3.739171 2.462759 2.438867 8.722420 8.796215 1.422387 10.064001 10.127552 10.701019 0.000000 2.968418 5.212881 3.043392 7.303075 1.119339 2.134991 2.148950 2.979605 2.950248 4.349747 4.220430 3.052709 4.329718 4.770949 4.421400 5.383391 5.420270 6.162757 0.000000 3.224621 5.594487 3.357842 7.342629 1.117321 2.141595 2.164201 2.657851 2.626593 4.605734 4.020053 2.771106 3.874395 4.803763 4.016101 4.841686 4.898451 6.201276 1.770650 0.000000 1.944984 2.451305 1.044610 5.646025 2.690155 2.106015 2.601533 4.064412 3.340809 2.138915 3.825052 5.091949 4.720394 3.390448 6.400092 6.111627 6.832502 4.587536 3.199829 3.676384 0.000000 4.847788 5.156404 3.382466 5.642043 2.721045 2.156770 4.158239 5.033649 1.085831 3.954281 2.161001 5.144968 6.189085 3.402036 6.355030 7.223415 7.294679 4.598403 3.044385 2.427963 4.248963 0.000000 6.228127 4.553625 3.876107 3.484533 4.668325 3.408468 5.937706 7.088145 2.165294 3.468784 1.095416 7.450219 8.102156 2.148622 8.712495 9.273600 9.545816 2.676944 5.021715 4.700089 4.920078 2.468420 0.000000 3.916496 7.368473 5.143437 9.537757 2.702204 4.177054 2.779659 2.172159 4.862479 6.547262 6.263982 1.089217 3.422172 6.969583 2.150924 3.891915 3.406233 8.385775 2.445023 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13243 0.85924 0.96952 0.85803 1.30165 0.98640 1.12417 0.39972 0.32583 0.24633 1.13242 0.85925 0.97078 0.83502 1.28320 1.07141 1.06350 0.40656 0.32980 0.23961 1.15927 0.83094 0.83492 0.77803 0.99634 1.06759 1.02312 0.17420 0.37022 0.21766 1.16035 0.82966 0.94691 0.74337 1.08304 0.83372 0.82496 0.15434 0.21158 0.20550 1.17416 0.81408 0.71923 0.70696 0.87711 0.93357 0.91085 0.10464 0.22817 0.17964 1.17442 0.81393 0.76643 0.32566 0.90458 0.80885 0.84007 -0.10913 0.08776 -0.03709 1.17455 0.81371 0.79341 0.32280 0.93972 0.70134 0.85466 0.04026 0.13870 0.07998 1.17432 0.81385 0.75507 0.43463 0.89750 0.80191 0.93029 -0.07646 0.20681 -0.24023 1.17422 0.81417 0.74046 0.52599 0.90781 0.86320 0.90361 0.01840 0.21599 0.20889 1.17445 0.81385 0.78804 0.22558 0.82867 0.82543 0.87136 0.18501 0.15280 0.12253 1.17442 0.81395 0.75975 0.54300 0.92945 0.79456 0.88002 0.05756 0.19228 0.11351 1.17435 0.81399 0.75363 0.54912 0.93191 0.76644 0.93063 0.04085 0.24162 0.14136 1.17438 0.81398 0.75611 0.55209 0.92404 0.74872 0.94314 0.07476 0.20275 0.16556 1.17420 0.81407 0.74887 0.39442 0.87555 0.88220 0.91176 -0.03768 0.11246 -0.06855 1.17438 0.81409 0.75479 0.52295 0.91863 0.76362 0.94049 0.02624 0.21880 0.11248 1.17439 0.81411 0.75644 0.52236 0.92057 0.76303 0.93815 0.02509 0.22920 0.08374 1.17442 0.81410 0.76025 0.52248 0.94325 0.74900 0.91781 0.15465 0.21850 -0.03373 1.17451 0.81358 0.78081 0.30083 0.95826 0.80825 0.80859 0.15720 0.21095 0.22998 0.49581 0.23521 0.50170 0.23067 0.46061 0.14558 0.51661 0.24140 0.51278 0.22321 0.52071 0.23215 0.51148 0.21606 0.51742 0.24208 0.51678 0.23898 0.51678 0.23977 -11.1767 -1.4981 -5.4826 12.5388 -132.2877 -105.8251 -99.4878 0.9854 -11.8237 -3.3419 -19.7542 6.7085 13.0458 0.9854 -11.8237 -3.3419 -446.7574 1.3420 -26.1702 15.5338 -8.3716 -56.4077 -28.7223 -15.9495 -11.1808 7.0861 -9337.2273 -318.9130 -744.0630 389.6785 -239.5726 100.9366 -89.5120 -41.4344 -99.4285 -1484.2270 -1393.2854 -181.8476 -62.9299 -15.5868 4.3248 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 0 228.16199999999986 AuxInfo=1/0/N:17,15,16,12,13,11,9,5,18,8,14,6,7,10,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.3,14.3,15.1,17.1,18.1/rA:28O1O1NN1CC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;;;;s3s5;s1s5;s7;s6;s2s3;s9;s8;s8;s10s11;s12;s13;s15s16;s4s14;s5;s5;s3;s9;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.311873 0.000000 2.683578 2.337448 0.000000 7.528174 3.724182 4.902379 0.000000 2.455707 4.848817 2.517085 6.990609 0.000000 2.964957 3.623100 1.373484 5.466353 1.524303 0.000000 1.271541 5.054338 2.981302 7.852873 1.535915 2.643165 0.000000 2.401738 6.525882 4.473237 9.324936 2.597845 3.991487 1.494933 0.000000 4.361407 4.161750 2.389921 4.921170 2.536918 1.398618 3.923560 5.134227 0.000000 3.956408 1.263641 1.434642 3.577305 3.882318 2.504169 4.404976 5.899448 2.901448 0.000000 5.251713 3.689243 2.760293 3.553502 3.838715 2.432975 5.075704 6.401770 1.422799 2.501149 0.000000 3.704011 7.549556 5.328079 9.982299 2.992957 4.516856 2.563384 1.423088 5.380394 6.756013 6.764229 0.000000 2.806259 7.116971 5.344567 10.246267 3.890533 5.142731 2.500117 1.423158 6.391876 6.708211 7.575568 2.455097 0.000000 5.112279 2.450231 2.428739 2.629064 4.361553 2.837326 5.280343 6.731276 2.464994 1.474008 1.402102 7.353362 7.726694 0.000000 4.858157 8.889961 6.708942 11.391936 4.402738 5.926662 3.845831 2.456426 6.762752 8.141354 8.157772 1.409809 2.827963 8.763061 0.000000 4.213608 8.524338 6.720506 11.621820 5.054272 6.414595 3.803174 2.456633 7.590010 8.100092 8.839864 2.830651 1.407425 9.076568 2.452360 0.000000 5.063474 9.322450 7.309305 12.146405 5.262119 6.746681 4.330079 2.836114 7.751386 8.735054 9.097822 2.447510 2.445261 9.538459 1.415063 1.416239 0.000000 6.403945 2.919986 3.747232 1.196726 5.793959 4.269740 6.674483 8.139967 3.777678 2.494248 2.466710 8.785572 9.088950 1.432414 10.195213 10.455691 10.956844 0.000000 3.160131 5.514390 3.229981 7.411950 1.108496 2.144979 2.148487 2.818578 2.797893 4.506286 4.139405 2.871765 4.157824 4.824848 4.212673 5.173860 5.197660 6.230938 0.000000 3.165732 5.527025 3.239631 7.414685 1.108186 2.144492 2.149897 2.815748 2.787471 4.515114 4.133937 2.864656 4.156625 4.827075 4.205664 5.171086 5.192539 6.233556 1.759369 0.000000 1.848008 2.540792 1.038631 5.695224 2.645863 2.063108 2.523351 3.985634 3.314333 2.118012 3.798720 5.055703 4.635541 3.373735 6.368273 6.039025 6.785096 4.593237 3.422685 3.435737 0.000000 4.959699 5.253655 3.381326 5.738471 2.740715 2.162737 4.265375 5.241385 1.092373 3.993804 2.193445 5.191630 6.600715 3.453413 6.501661 7.671457 7.631115 4.658228 2.730756 2.710544 4.214832 0.000000 6.313689 4.594133 3.855355 3.519456 4.716480 3.423385 6.052692 7.311472 2.182068 3.487972 1.095088 7.535016 8.542836 2.156278 8.899728 9.765266 9.925911 2.682135 4.894913 4.885853 4.893718 2.523282 0.000000 4.075684 7.453069 5.139419 9.519164 2.636188 4.103946 2.815082 2.196506 4.725418 6.518481 6.143854 1.095010 3.455772 6.905909 2.162541 3.925514 3.431854 8.329512 2.337975 2.328251 5.084449 4.363710 6.809846 0.000000 2.437998 6.604153 5.118919 9.956467 4.191524 5.205006 2.664172 2.167368 6.549902 6.379843 7.596673 3.437290 1.094739 7.546809 3.922439 2.186867 3.446853 8.840259 4.602832 4.603824 4.262088 6.928448 8.624469 4.350321 0.000000 5.831259 9.713819 7.463828 11.989100 5.034979 6.543433 4.733912 3.448233 7.208577 8.880370 8.628097 2.174250 3.922948 9.367829 1.094989 3.444248 2.179368 10.796252 4.716593 4.708384 7.229260 6.790360 9.272016 2.484718 5.017421 0.000000 4.861046 9.113552 7.481690 12.373563 6.022589 7.313482 4.671927 3.448143 8.544573 8.812619 9.746421 3.925533 2.172372 9.882431 3.444403 1.094884 2.181036 11.228729 6.183869 6.181906 6.708997 8.689139 10.705443 5.020373 2.523924 4.348665 0.000000 6.133803 10.408518 8.404754 13.237790 6.331068 7.826195 5.425453 3.931578 8.798356 9.830416 10.159349 3.438871 3.437490 10.626734 2.179256 2.181560 1.095464 12.047186 6.219683 6.214264 7.873555 8.626395 10.964934 4.331852 4.355160 2.508638 2.512751 0.000000 1.5690455 0.1588758 0.1443971 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= 192 192 192 192 192 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 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= 8256 NPrTT= 43186 LenC2= 7030 LenP2D= 23297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.76D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 190 191 191 191 191 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -798.072707282618 -798.059300147075 0.013407135543 -798.038919435440 0.020380711635 -796.466629100587 1.572290334854 -796.466753818943 -0.000124718356 -795.275917280899 1.190836538044 -796.191962999613 -0.916045718713 -792.828649796169 3.363313203443 -798.304762826891 -5.476113030722 -798.270625709655 0.034137117236 -798.297958335794 -0.027332626140 -798.385856951300 -0.087898615506 -798.388859228570 -0.003002277270 -798.390291087551 -0.001431858981 -798.390463670570 -0.000172583019 -798.390476364923 -0.000012694353 -798.390480217773 -0.000003852850 -798.390481324851 -0.000001107079 -798.390481542570 -0.000000217718 -798.390481549972 -0.000000007402 -798.390481553146 -0.000000003173 -798.390481553380 -0.000000000234 -798.390481553438 -0.000000000059 -798.390481553 23 7.953908145799e+02 -4.115682135837e+03 1.394106458703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.39723762e+00 -5.89381643e-01 -2.15703244e+00 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 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 0.026463825 0.028535293 0.068024883 0.038118939 0.031640342 0.063260090 0.005256482 -0.007227715 -0.012871388 0.086616521 -0.011909816 0.012827564 -0.004828191 -0.004439528 -0.018120221 -0.003080127 0.005857018 0.008076255 -0.026596657 -0.023096842 -0.058323805 0.007178822 0.001926817 0.004384037 0.002456097 -0.005024589 -0.005332028 -0.044747459 -0.016722387 -0.042995446 -0.004381231 -0.006956837 -0.013298267 0.003819108 -0.000743842 -0.008686214 0.001093762 0.000462475 0.011916037 0.009178746 0.003304496 0.009122410 -0.005060646 0.000929902 -0.009789653 -0.002905735 -0.002027491 0.010808726 -0.011710553 -0.002272712 -0.002486012 -0.076770867 0.010683042 -0.011282300 -0.001045843 -0.001798987 0.003762711 0.003557952 0.006584467 0.003886295 0.003561425 -0.007204103 -0.006780303 -0.004614559 -0.000808309 -0.002412406 0.001254345 0.000492864 0.001126704 0.002191768 0.000784872 -0.003736838 0.001434018 0.000253474 -0.000179610 -0.001688805 0.000456037 -0.003214835 -0.001701348 -0.001002992 0.002618966 -0.003049790 -0.000674948 -0.000305352 0.086616521 0.021134131 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -798.408341354457 -798.408419287217 -0.000077932760 -798.408477568335 -0.000058281117 -798.408476354193 0.000001214141 -798.408477906923 -0.000001552730 -798.408477889850 0.000000017073 -798.408477916537 -0.000000026687 -798.408477917454 -0.000000000917 -798.408477918397 -0.000000000942 -798.408477918440 -0.000000000043 -798.408477918454 -0.000000000014 -798.408477918 11 7.944703210360e+02 -4.087588377060e+03 1.380616624386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.799251 -18.735502 -14.062434 -14.007030 -10.036567 -10.014980 -9.999803 -9.963849 -9.956483 -9.953819 -9.952814 -9.950574 -9.948838 -9.946156 -9.943641 -9.943176 -9.941524 -9.932306 -0.995617 -0.956236 -0.891909 -0.827430 -0.818168 -0.769785 -0.761941 -0.727865 -0.715065 -0.691560 -0.625884 -0.605754 -0.598268 -0.580884 -0.547400 -0.528768 -0.500958 -0.479824 -0.460172 -0.459230 -0.455991 -0.445811 -0.437826 -0.420300 -0.412017 -0.402654 -0.395470 -0.392979 -0.378243 -0.368686 -0.350866 -0.349830 -0.348603 -0.336779 -0.327363 -0.309838 -0.293425 -0.287561 -0.272674 -0.268164 -0.265149 -0.250680 -0.210851 -0.203753 -0.134341 -0.101900 -0.075526 -0.049784 -0.040377 -0.007422 0.008150 0.045930 0.055984 0.071051 0.072969 0.091340 0.096498 0.099795 0.101103 0.112381 0.115120 0.121969 0.134425 0.143952 0.152567 0.154255 0.172142 0.183260 0.187244 0.194302 0.201248 0.207969 0.228251 0.229573 0.239516 0.248138 0.251450 0.257957 0.260060 0.262598 0.275592 0.280579 0.294961 0.298947 0.308044 0.315294 0.317206 0.324287 0.328408 0.329291 0.335299 0.344849 0.347484 0.354897 0.364339 0.369799 0.370118 0.376466 0.381132 0.386123 0.392316 0.405391 0.413410 0.433024 0.435983 0.449725 0.453594 0.454260 0.458521 0.477086 0.481240 0.490326 0.505626 0.523018 0.545862 0.566449 0.575142 0.580463 0.589165 0.603783 0.616829 0.618856 0.633087 0.639597 0.651884 0.692518 0.698800 0.715482 0.739324 0.761936 0.814778 0.818053 0.828056 0.860486 0.867670 0.877420 0.890577 0.903232 0.912387 0.917083 0.937917 0.942028 0.972485 0.982053 0.993026 1.012121 1.031990 1.043659 1.072891 1.082978 1.106253 1.120726 1.163277 1.170742 1.201728 1.262482 1.299743 1.337377 1.378471 1.388043 1.448049 1.466858 1.637529 1.710177 22.256451 22.363998 22.460860 22.462372 22.516180 22.543148 22.562953 22.580016 22.630888 22.649820 22.657417 22.659304 22.735562 22.739424 31.466320 31.497884 41.500722 41.568841 29.116859 29.117352 22.043314 22.048131 15.955873 15.956396 15.955856 15.954082 15.953387 15.954464 15.954457 15.954911 15.955912 15.955361 15.954300 15.955584 15.947956 15.954016 2.589757 2.364039 2.155881 2.201957 1.514166 1.691329 1.592929 1.678845 1.622675 1.683964 1.653780 1.530035 1.668741 1.513188 1.476311 1.474023 1.260738 1.461140 0.988953 1.555667 1.414007 1.545373 1.407431 1.412588 1.209538 1.231260 1.941267 1.538740 1.226702 1.630710 1.389836 1.522241 2.190039 1.419465 1.301115 1.454253 1.992670 1.520248 1.433329 1.302643 1.233388 2.373623 2.398266 1.780097 1.777553 1.610882 1.397795 1.791661 1.741665 1.899469 1.885308 1.212209 1.281721 1.761537 1.309914 1.484031 1.554722 2.003968 1.236894 1.225493 1.364540 1.409083 1.507052 1.672312 1.683684 2.116343 1.008482 1.576954 1.511651 1.592614 1.361906 1.368570 1.263644 1.268567 1.265495 1.470954 1.607236 1.846813 1.244229 1.904675 1.688317 1.249807 1.580821 1.322647 2.398981 1.299026 1.947309 1.701817 1.555808 1.350947 1.682996 1.982347 1.656875 1.446017 2.046754 1.756778 1.458368 2.219258 2.032675 1.500444 2.139076 2.197820 2.236982 1.512825 2.608794 1.534633 2.392144 1.519474 1.464506 1.530573 2.523473 1.877479 2.246056 2.645052 3.300912 2.432902 2.245567 2.598503 2.995594 2.026718 2.011465 2.041202 2.134951 2.265269 2.040633 2.628693 2.329451 2.448253 2.625986 2.438231 2.615978 2.428296 2.666228 3.249737 3.355719 2.812218 2.864033 2.899804 2.997415 2.875061 2.987504 2.831941 2.859986 3.009026 2.895717 3.072023 2.909010 2.561060 2.889967 3.184247 2.925192 2.693563 2.651573 2.655624 2.829252 2.806830 2.891031 3.632614 3.019806 3.777339 2.938498 2.988648 5.124757 5.204984 57.411298 57.410041 57.410591 57.413696 57.405814 57.407704 57.399661 57.404145 57.396704 57.382371 57.399199 57.394516 57.385564 57.382049 80.072581 80.060511 105.844511 105.843188 7.944703210360D+02 PT4458.400S 2018-02-13T22:42:20.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.203317 -0.191535 -0.452295 0.006560 -0.648406 0.424524 0.140863 0.302295 -0.372729 0.012279 -0.258495 -0.343906 -0.355543 0.192702 -0.246473 -0.227070 -0.220718 -0.242957 0.268985 0.267627 0.393811 0.241990 0.264012 0.247142 0.272462 0.240501 0.244238 0.243453 0.00000 -10.01498 -9.99980 -9.96385 -9.95648 -9.95382 -9.95281 -9.95057 -9.94884 -9.94616 -9.94364 -9.94318 -9.94152 -9.93231 -0.99562 -0.95624 -0.89191 -0.82743 -0.81817 -0.76979 -0.76194 -0.72786 -0.71506 -0.69156 -0.62588 -0.60575 -0.59827 -0.58088 -0.54740 -0.52877 -0.50096 -0.47982 -0.46017 -0.45923 -0.45599 -0.44581 -0.43783 -0.42030 -0.41202 -0.40265 -0.39547 -0.39298 -0.37824 -0.36869 -0.35087 -0.34983 -0.34860 -0.33678 -0.32736 -0.30984 -0.29342 -0.28756 -0.27267 -0.26816 -0.26515 -0.25068 -0.21085 -0.20375 -0.13434 -0.10190 -0.07553 -0.04978 -0.04038 -0.00742 0.00815 0.04593 0.05598 0.07105 0.07297 0.09134 0.09650 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AuxInfo=1/0/N:17,15,16,12,13,11,9,5,18,8,14,6,7,10,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.3,14.3,15.1,17.1,18.1/rA:28O1O1NN1CC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;;;;s3s5;s1s5;s7;s6;s2s3;s9;s8;s8;s10s11;s12;s13;s15s16;s4s14;s5;s5;s3;s9;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000254813 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:17,15,16,12,13,11,9,5,18,8,14,6,7,10,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.3,14.3,15.1,17.1,18.1/rA:28O1O1NN1CC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;;;;s3s5;s1s5;s7;s6;s2s3;s9;s8;s8;s10s11;s12;s13;s15s16;s4s14;s5;s5;s3;s9;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31493.inp" -scrdir="/scratch/" chk=000254813-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 000254813 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 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000170 0.000039 0.029936 0.009590 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.151666e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1114.0929591148 200 472 200 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 0 228.16199999999986 AuxInfo=1/0/N:17,15,16,12,13,11,9,5,18,8,14,6,7,10,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.3,14.3,15.1,17.1,18.1/rA:28O1O1NN1CC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;;;;s3s5;s1s5;s7;s6;s2s3;s9;s8;s8;s10s11;s12;s13;s15s16;s4s14;s5;s5;s3;s9;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.311873 0.000000 2.683577 2.337448 0.000000 7.528174 3.724181 4.902379 0.000000 2.455707 4.848818 2.517085 6.990609 0.000000 2.964957 3.623100 1.373484 5.466353 1.524304 0.000000 1.271541 5.054338 2.981302 7.852873 1.535915 2.643165 0.000000 2.401738 6.525882 4.473237 9.324936 2.597845 3.991487 1.494933 0.000000 4.361407 4.161749 2.389921 4.921169 2.536918 1.398617 3.923560 5.134227 0.000000 3.956408 1.263641 1.434643 3.577305 3.882319 2.504168 4.404977 5.899449 2.901447 0.000000 5.251714 3.689243 2.760295 3.553502 3.838716 2.432975 5.075705 6.401771 1.422799 2.501149 0.000000 3.704011 7.549557 5.328079 9.982299 2.992957 4.516856 2.563384 1.423088 5.380395 6.756014 6.764230 0.000000 2.806259 7.116972 5.344567 10.246267 3.890534 5.142732 2.500117 1.423159 6.391877 6.708212 7.575569 2.455097 0.000000 5.112280 2.450231 2.428740 2.629063 4.361554 2.837326 5.280343 6.731276 2.464994 1.474008 1.402102 7.353363 7.726695 0.000000 4.858157 8.889961 6.708941 11.391936 4.402737 5.926662 3.845831 2.456425 6.762752 8.141354 8.157772 1.409808 2.827963 8.763061 0.000000 4.213608 8.524338 6.720506 11.621820 5.054272 6.414595 3.803174 2.456633 7.590010 8.100092 8.839864 2.830651 1.407424 9.076568 2.452360 0.000000 5.063474 9.322451 7.309305 12.146405 5.262119 6.746682 4.330079 2.836114 7.751386 8.735055 9.097823 2.447509 2.445261 9.538459 1.415063 1.416239 0.000000 6.403945 2.919985 3.747232 1.196727 5.793959 4.269740 6.674482 8.139966 3.777677 2.494247 2.466710 8.785572 9.088949 1.432413 10.195213 10.455691 10.956844 0.000000 3.160131 5.514390 3.229982 7.411950 1.108496 2.144979 2.148487 2.818579 2.797893 4.506286 4.139406 2.871766 4.157825 4.824848 4.212673 5.173860 5.197660 6.230937 0.000000 3.165732 5.527025 3.239631 7.414686 1.108186 2.144492 2.149897 2.815747 2.787471 4.515114 4.133938 2.864657 4.156625 4.827076 4.205664 5.171086 5.192538 6.233556 1.759369 0.000000 1.848008 2.540792 1.038630 5.695224 2.645864 2.063108 2.523351 3.985635 3.314333 2.118012 3.798720 5.055703 4.635542 3.373735 6.368273 6.039025 6.785097 4.593237 3.422685 3.435737 0.000000 4.959698 5.253655 3.381326 5.738471 2.740714 2.162736 4.265375 5.241385 1.092373 3.993803 2.193445 5.191631 6.600715 3.453413 6.501661 7.671456 7.631115 4.658227 2.730756 2.710545 4.214831 0.000000 6.313688 4.594132 3.855355 3.519456 4.716480 3.423384 6.052691 7.311472 2.182067 3.487971 1.095087 7.535016 8.542835 2.156278 8.899727 9.765265 9.925911 2.682135 4.894912 4.885853 4.893718 2.523281 0.000000 4.075683 7.453069 5.139418 9.519164 2.636187 4.103947 2.815082 2.196506 4.725418 6.518481 6.143855 1.095010 3.455771 6.905909 2.162540 3.925513 3.431854 8.329512 2.337975 2.328251 5.084448 4.363710 6.809845 0.000000 2.437998 6.604154 5.118918 9.956467 4.191524 5.205006 2.664172 2.167369 6.549902 6.379843 7.596674 3.437290 1.094739 7.546809 3.922439 2.186867 3.446853 8.840259 4.602832 4.603824 4.262088 6.928448 8.624469 4.350321 0.000000 5.831259 9.713819 7.463828 11.989101 5.034979 6.543434 4.733913 3.448234 7.208578 8.880370 8.628098 2.174250 3.922948 9.367830 1.094989 3.444247 2.179368 10.796253 4.716593 4.708384 7.229260 6.790361 9.272016 2.484719 5.017421 0.000000 4.861046 9.113553 7.481690 12.373563 6.022589 7.313482 4.671928 3.448143 8.544573 8.812620 9.746422 3.925533 2.172372 9.882431 3.444403 1.094884 2.181035 11.228729 6.183869 6.181906 6.708998 8.689139 10.705443 5.020373 2.523925 4.348664 0.000000 6.133804 10.408518 8.404754 13.237790 6.331068 7.826196 5.425454 3.931578 8.798357 9.830417 10.159349 3.438871 3.437490 10.626734 2.179257 2.181560 1.095464 12.047185 6.219683 6.214264 7.873556 8.626395 10.964934 4.331852 4.355161 2.508637 2.512751 0.000000 C14H10N2O2 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 0 228.16199999999986 AuxInfo=1/0/N:17,15,16,12,13,11,9,5,18,8,14,6,7,10,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.3,14.3,15.1,17.1,18.1/rA:28O1O1NN1CC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;;;;s3s5;s1s5;s7;s6;s2s3;s9;s8;s8;s10s11;s12;s13;s15s16;s4s14;s5;s5;s3;s9;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5690457 0.1588758 0.1443971 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= 8256 NPrTT= 43186 LenC2= 7030 LenP2D= 23297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.76D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 191 191 191 191 191 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -798.094654142036 -798.055062111063 0.039592030973 -797.971956955710 0.083105155353 -795.942406433005 2.029550522705 -795.942526380916 -0.000119947912 -793.949745965852 1.992780415064 -790.559562991233 3.390182974620 -787.133301304878 3.426261686355 -797.821084361041 -10.687783056164 -795.331905967165 2.489178393876 -798.266068683404 -2.934162716239 -798.350019561034 -0.083950877630 -798.396640184494 -0.046620623461 -798.404675439563 -0.008035255068 -798.408099081960 -0.003423642397 -798.408475673722 -0.000376591762 -798.408517873362 -0.000042199640 -798.408523111324 -0.000005237962 -798.408526068293 -0.000002956969 -798.408526769799 -0.000000701506 -798.408528685385 -0.000001915586 -798.408529404068 -0.000000718683 -798.408529522410 -0.000000118342 -798.408529536205 -0.000000013796 -798.408529537497 -0.000000001292 -798.408529537560 -0.000000000063 -798.408529537584 -0.000000000024 -798.408529538 27 7.944701366863e+02 -4.087587900749e+03 1.380616275411e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 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= 20100 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083765. 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= 20100 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= 9.83D-15 1.15D-09 XBig12= 8.23D+02 1.75D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.83D-15 1.15D-09 XBig12= 4.00D+02 6.94D+00. 84 vectors produced by pass 2 Test12= 9.83D-15 1.15D-09 XBig12= 2.03D+00 1.96D-01. 84 vectors produced by pass 3 Test12= 9.83D-15 1.15D-09 XBig12= 1.84D-03 5.27D-03. 74 vectors produced by pass 4 Test12= 9.83D-15 1.15D-09 XBig12= 6.22D-07 8.96D-05. 19 vectors produced by pass 5 Test12= 9.83D-15 1.15D-09 XBig12= 5.37D-11 8.28D-07. 2 vectors produced by pass 6 Test12= 9.83D-15 1.15D-09 XBig12= 6.13D-15 8.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 431 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.762 -13.511 168.596 -0.076 0.053 68.223 549.868 -66.015 409.144 -0.231 0.093 103.950 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1597.100S 2018-02-13T22:49:07.000+01:00 -18.79925 -18.73551 -14.06244 -14.00703 -10.03657 -10.01499 -9.99981 -9.96385 -9.95649 -9.95383 -9.95282 -9.95058 -9.94884 -9.94616 -9.94364 -9.94318 -9.94153 -9.93231 -0.99562 -0.95624 -0.89191 -0.82743 -0.81817 -0.76979 -0.76194 -0.72787 -0.71507 -0.69156 -0.62589 -0.60576 -0.59827 -0.58089 -0.54740 -0.52877 -0.50096 -0.47983 -0.46017 -0.45923 -0.45599 -0.44581 -0.43783 -0.42030 -0.41202 -0.40266 -0.39547 -0.39298 -0.37824 -0.36869 -0.35086 -0.34983 -0.34861 -0.33678 -0.32737 -0.30984 -0.29343 -0.28756 -0.27268 -0.26817 -0.26515 -0.25068 -0.21085 -0.20376 -0.13434 -0.10190 -0.07553 -0.04979 -0.04038 -0.00743 0.00815 0.04592 0.05598 0.07105 0.07296 0.09134 0.09649 0.09979 0.10110 0.11238 0.11511 0.12197 0.13442 0.14395 0.15256 0.15425 0.17214 0.18324 0.18722 0.19428 0.20125 0.20797 0.22824 0.22953 0.23950 0.24810 0.25144 0.25793 0.26004 0.26258 0.27560 0.28058 0.29496 0.29892 0.30802 0.31526 0.31719 0.32426 0.32840 0.32925 0.33528 0.34484 0.34750 0.35490 0.36434 0.36984 0.37009 0.37647 0.38113 0.38611 0.39231 0.40536 0.41340 0.43303 0.43598 0.44972 0.45359 0.45426 0.45853 0.47710 0.48123 0.49033 0.50562 0.52300 0.54586 0.56644 0.57511 0.58046 0.58915 0.60381 0.61680 0.61885 0.63307 0.63956 0.65188 0.69251 0.69879 0.71547 0.73933 0.76192 0.81478 0.81804 0.82804 0.86048 0.86764 0.87742 0.89057 0.90323 0.91239 0.91708 0.93790 0.94202 0.97248 0.98204 0.99302 1.01206 1.03197 1.04365 1.07286 1.08296 1.10622 1.12071 1.16328 1.17074 1.20170 1.26249 1.29972 1.33736 1.37847 1.38802 1.44803 1.46686 1.63753 1.71015 22.25645 22.36399 22.46086 22.46237 22.51618 22.54314 22.56295 22.58001 22.63088 22.64981 22.65741 22.65930 22.73556 22.73942 31.46632 31.49788 41.50072 41.56884 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 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 -0.255617 -0.224807 -0.432559 -0.020832 -0.624892 0.401600 0.153839 0.284042 -0.341751 -0.011814 -0.262277 -0.329577 -0.333910 0.204060 -0.246827 -0.225573 -0.215543 -0.221478 0.274584 0.274153 0.404008 0.236427 0.262843 0.244162 0.284697 0.238114 0.242878 0.242049 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 O O N N C C C C C C C C C C C C C C -0.255617 -0.224807 -0.028552 -0.020832 -0.076155 0.401600 0.153839 0.284042 -0.105323 -0.011814 0.000566 -0.085415 -0.049213 0.204060 -0.008713 0.017305 0.026506 -0.221478 0.00000 -4.76011110e+00 2.57385890e+00 3.31660173e-03 2.99761598e+02 -1.35110985e+01 1.68596356e+02 -7.57164276e-02 5.33819979e-02 6.82234345e+01 -1.7091 -0.0004 -0.0002 0.0005 6.3646 12.0012 15.8817 31.5508 64.4895 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 15.2777 31.5449 64.4789 73.7829 85.7540 138.3996 148.7652 169.2813 181.0994 234.7885 250.9700 339.2021 390.8934 399.0513 399.8735 421.8388 434.4140 483.2597 515.6952 538.9603 552.5291 601.5961 613.1772 633.8045 652.2715 693.8337 704.5141 745.1388 759.4338 770.9700 804.8416 811.8300 857.7322 917.7262 956.5374 958.5717 972.5211 986.5707 989.6181 994.4276 1009.4762 1015.8884 1028.8897 1068.8826 1091.8605 1145.4172 1177.7642 1192.6193 1204.0274 1204.4303 1220.0897 1231.0256 1316.0093 1321.7279 1331.1161 1391.0774 1391.7311 1422.2856 1438.0743 1473.1484 1484.0399 1554.2213 1561.4059 1587.5767 1604.9884 1613.1376 1639.5081 2176.1827 2983.0573 3027.7455 3135.7410 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