Gaussian 09 GINC-KIMIK2074 CBGUSER 000278027 EM64L-G09RevD.01 25-Mar-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 272.1714999999998 0 1 AuxInfo=1/0/N:21,18,19,20,16,17,14,13,11,15,8,9,7,12,10,5,6,2,3,4,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1/rA:35OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;;s1;s2s7;s9s10;s6s8;s7;s9s13;s5s8;s8;s12;s1;s16;s17s19;s18;s11;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26185.inp" -scrdir="/scratch/" chk=000278027.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 000278027 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 16 16 16 16 14 14 12 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 5 5 6 7 7 8 8 8 9 9 10 11 12 13 13 14 15 16 16 17 17 18 18 18 19 19 20 21 21 21 9 18 10 35 6 6 7 15 12 10 13 12 15 16 11 14 11 22 17 14 23 24 25 19 26 20 27 21 28 29 20 30 31 32 33 34 1.3631 1.4691 1.3587 1.0075 1.2207 1.2217 1.4124 1.296 1.4789 1.4305 1.4088 1.4103 1.4842 1.4061 1.4041 1.412 1.3962 1.0882 1.4083 1.3891 1.0933 1.0837 1.105 1.3947 1.093 1.3918 1.0969 1.5146 1.1032 1.1034 1.4014 1.0919 1.0902 1.0961 1.0998 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 9 10 7 3 3 4 5 5 10 12 12 15 1 1 11 2 2 7 9 9 10 6 6 8 7 7 14 9 9 13 5 5 8 8 8 19 12 12 20 1 1 1 21 21 28 16 16 20 17 17 19 18 18 18 32 32 33 1 2 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 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 18 35 15 4 12 12 10 13 13 15 16 16 11 14 14 7 11 11 10 22 22 8 17 17 14 23 23 13 24 24 8 25 25 19 26 26 20 27 27 21 28 29 28 29 29 20 30 30 19 31 31 32 33 34 33 34 34 118.7373 111.6448 123.0272 124.0763 117.2361 118.6825 114.8232 127.1517 118.0219 121.8896 118.4426 119.6637 113.0807 125.0489 121.8704 122.3908 115.9377 121.671 118.0447 120.9981 120.9563 122.5011 116.8809 120.6164 121.4239 119.2332 119.3424 118.9603 121.2676 119.7714 117.9779 127.2155 114.802 120.814 119.0196 120.1648 119.9939 119.3273 120.6785 102.8526 108.2398 108.2612 113.009 112.9869 110.9723 120.3178 119.8562 119.8258 119.8119 120.0403 120.1475 111.4138 111.3234 111.3611 108.0539 108.0872 106.386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 18 18 9 9 9 35 35 15 15 7 7 3 3 4 4 5 5 13 13 5 5 10 10 15 15 16 16 12 12 16 16 12 12 15 15 1 1 14 14 1 1 11 11 2 2 7 7 6 6 8 8 7 7 23 23 8 8 26 26 12 12 27 27 1 1 1 28 28 28 29 29 29 16 16 30 30 1 1 1 1 1 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 9 9 18 18 18 10 10 7 7 15 15 12 12 12 12 10 10 10 10 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 11 11 11 11 14 14 14 14 11 11 11 11 17 17 17 17 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 20 20 20 20 11 14 21 28 29 7 11 10 13 8 25 8 17 8 17 2 11 2 11 14 23 14 23 6 17 6 17 5 25 5 25 19 26 19 26 10 22 10 22 13 24 13 24 9 22 9 22 20 27 20 27 9 24 9 24 20 30 20 30 19 31 19 31 32 33 34 32 33 34 32 33 34 17 31 17 31 -179.3316 0.6195 179.6259 -60.5512 59.8186 -2.1402 178.0949 -178.455 2.2153 -179.6159 -0.4391 -166.2852 13.2556 14.503 -165.9562 -0.2253 179.5263 179.1696 -1.0789 -179.8179 0.4221 0.8712 -178.8887 -0.6946 179.7813 -179.9525 0.5234 135.201 -44.0768 -45.5499 135.1723 -0.0691 -179.6049 -179.3439 1.1202 179.9798 0.3228 0.027 -179.63 179.8281 -0.4814 -0.2249 179.4657 -179.5964 0.0607 0.6368 -179.706 179.7225 -0.4797 -0.7275 179.0703 -0.2439 -179.9391 179.5158 -0.1794 -0.1858 179.9813 179.3447 -0.4881 0.4657 -179.7457 -179.3294 0.4593 -179.8715 -59.1782 59.3669 63.6619 -175.6448 -57.0997 -63.3898 57.3035 175.8485 -0.0135 -179.8019 179.8194 0.031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 9621 LenP2D= 30632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.01D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00213 0.00571 0.00619 0.00931 0.01457 0.01657 0.01747 0.01890 0.01913 0.01968 0.02008 0.02028 0.02056 0.02067 0.02080 0.02089 0.02094 0.02101 0.02120 0.02122 0.02135 0.02149 0.02233 0.02792 0.03735 0.04190 0.05483 0.05705 0.05784 0.05799 0.09530 0.11053 0.13461 0.15557 0.15916 0.15988 0.15995 0.16002 0.16003 0.16005 0.16018 0.16051 0.16078 0.16107 0.17506 0.21825 0.22006 0.22103 0.22429 0.22525 0.23385 0.23684 0.24465 0.24722 0.24995 0.25029 0.25242 0.26000 0.26452 0.29348 0.31120 0.31532 0.33075 0.33306 0.33322 0.33367 0.33718 0.33854 0.34142 0.34308 0.34444 0.34606 0.34781 0.34911 0.35108 0.35623 0.35838 0.37999 0.39290 0.40358 0.41595 0.42162 0.43469 0.43723 0.44536 0.44915 0.45517 0.45817 0.46577 0.46869 0.48128 0.48560 0.52214 0.55558 0.63545 0.68326 0.74348 0.95001 RFO step: Lambda=-2.69834927D-08. 1 2 0.00105403 0.00000074 0.00000060 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.63451 2.80014 2.61143 1.91065 2.44471 2.45004 2.65345 2.49558 2.80933 2.72856 2.68655 2.71601 2.78193 2.70168 2.67302 2.70243 2.65002 2.06338 2.67923 2.65147 2.07020 2.06506 2.07073 2.65013 2.06538 2.65228 2.06457 2.88271 2.09498 2.09501 2.68111 2.06946 2.06803 2.08831 2.08456 2.08455 2.07031 1.81792 2.15855 2.13614 2.05764 2.08935 1.97166 2.24662 2.06490 2.18402 2.02481 2.07414 2.00910 2.16194 2.11215 2.05592 2.10763 2.11964 2.07386 2.09908 2.11025 2.15698 2.00251 2.12369 2.10988 2.09819 2.07511 2.08595 2.11111 2.08612 2.10846 2.13807 2.03663 2.13832 2.04110 2.10376 2.10040 2.06305 2.11973 1.86114 1.90591 1.90607 1.94480 1.94454 1.90055 2.09543 2.09108 2.09668 2.08365 2.09388 2.10565 1.91929 1.93242 1.93233 1.89369 1.89361 1.89151 3.13707 -0.00422 -3.13637 -1.03293 1.04359 0.00115 -3.13975 -3.13990 -0.00091 -3.13793 0.01071 -2.93603 0.20614 0.21707 -2.92394 -0.00251 3.13839 3.14139 -0.00090 -3.13777 0.00108 0.00111 3.13995 0.02591 -3.11631 -3.13888 0.00209 3.10633 -0.04191 -0.01146 3.12348 0.00733 -3.13471 3.12727 -0.01477 -3.14059 0.00026 0.00071 3.14156 3.14076 0.00022 -0.00051 -3.14105 3.14087 0.00004 0.00000 -3.14084 3.13115 -0.00913 -0.00987 3.13303 -0.00043 3.14013 -3.13930 0.00125 -0.00900 3.13388 3.13305 -0.00725 0.00824 -3.13166 -3.13470 0.00858 3.14039 -1.05028 1.04801 1.06209 -3.12857 -1.03028 -1.06445 1.02808 3.12637 0.00096 3.14085 3.14125 -0.00204 0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00003 -0.00003 0.00003 -0.00004 -0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 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 0.00000 0.00001 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00007 0.00001 -0.00005 -0.00005 -0.00003 0.00011 -0.00003 0.00010 -0.00007 0.00000 -0.00006 0.00002 -0.00005 -0.00002 0.00000 0.00001 0.00000 -0.00007 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00018 -0.00001 0.00008 -0.00005 -0.00004 0.00002 -0.00001 -0.00001 -0.00006 0.00002 0.00003 0.00003 0.00002 -0.00005 0.00009 -0.00008 -0.00001 0.00005 0.00001 -0.00005 -0.00007 0.00000 0.00007 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00006 0.00005 0.00000 -0.00008 0.00007 0.00000 0.00000 -0.00006 -0.00005 0.00002 0.00005 0.00003 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00044 0.00053 -0.00054 -0.00055 -0.00058 0.00011 0.00005 -0.00082 -0.00112 -0.00009 -0.00017 0.00039 0.00052 0.00043 0.00056 -0.00018 -0.00012 0.00009 0.00015 0.00020 0.00002 -0.00011 -0.00029 0.00067 0.00052 0.00048 0.00033 -0.00028 -0.00020 -0.00008 0.00000 -0.00021 -0.00015 -0.00039 -0.00033 0.00000 0.00001 -0.00009 -0.00008 0.00003 0.00024 0.00012 0.00034 0.00001 0.00000 -0.00005 -0.00006 -0.00034 -0.00027 -0.00021 -0.00013 -0.00002 -0.00023 0.00016 -0.00006 -0.00004 -0.00005 -0.00010 -0.00010 -0.00006 -0.00002 -0.00014 -0.00010 -0.00007 -0.00006 -0.00007 -0.00001 0.00000 -0.00001 -0.00010 -0.00009 -0.00010 0.00019 0.00015 0.00019 0.00015 0.00005 0.00000 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00001 -0.00006 -0.00002 -0.00004 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00001 -0.00003 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00005 0.00005 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00003 -0.00002 -0.00010 0.00005 0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00004 -0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00002 0.00003 -0.00003 -0.00002 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00024 0.00030 -0.00013 -0.00016 -0.00012 -0.00002 -0.00005 0.00017 0.00026 0.00006 0.00003 0.00120 0.00116 0.00123 0.00119 0.00002 0.00005 -0.00006 -0.00003 -0.00005 -0.00002 0.00004 0.00007 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0.00002 -0.00002 -0.00005 0.00001 0.00004 -0.00007 0.00009 -0.00002 -0.00011 0.00011 0.00001 -0.00001 -0.00004 -0.00002 -0.00001 0.00004 0.00003 0.00004 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00067 0.00083 -0.00067 -0.00070 -0.00070 0.00009 0.00000 -0.00065 -0.00086 -0.00003 -0.00015 0.00158 0.00168 0.00166 0.00175 -0.00016 -0.00007 0.00003 0.00011 0.00015 0.00000 -0.00007 -0.00022 0.00073 0.00063 0.00045 0.00034 -0.00074 -0.00063 -0.00045 -0.00034 -0.00017 -0.00015 -0.00043 -0.00042 0.00009 0.00010 -0.00006 -0.00004 -0.00006 0.00010 0.00010 0.00026 0.00004 0.00003 -0.00005 -0.00006 -0.00035 -0.00028 -0.00026 -0.00018 -0.00003 -0.00019 0.00011 -0.00005 -0.00010 -0.00014 -0.00011 -0.00015 -0.00002 0.00002 -0.00010 -0.00006 -0.00018 -0.00017 -0.00015 -0.00012 -0.00011 -0.00010 -0.00018 -0.00017 -0.00016 0.00019 0.00015 0.00024 0.00020 2.63452 2.80021 2.61149 1.91060 2.44466 2.45001 2.65357 2.49551 2.80944 2.72843 2.68652 2.71591 2.78198 2.70164 2.67300 2.70242 2.65003 2.06338 2.67915 2.65146 2.07019 2.06504 2.07074 2.65017 2.06537 2.65233 2.06456 2.88269 2.09498 2.09500 2.68105 2.06945 2.06803 2.08832 2.08454 2.08454 2.07035 1.81809 2.15855 2.13619 2.05764 2.08929 1.97168 2.24661 2.06489 2.18398 2.02481 2.07416 2.00908 2.16200 2.11210 2.05602 2.10752 2.11964 2.07389 2.09911 2.11018 2.15681 2.00256 2.12382 2.10990 2.09820 2.07508 2.08595 2.11113 2.08610 2.10841 2.13808 2.03667 2.13825 2.04119 2.10375 2.10029 2.06315 2.11974 1.86113 1.90587 1.90605 1.94479 1.94458 1.90058 2.09547 2.09106 2.09665 2.08367 2.09388 2.10564 1.91930 1.93243 1.93232 1.89369 1.89359 1.89152 3.13775 -0.00339 -3.13704 -1.03364 1.04289 0.00123 -3.13975 -3.14055 -0.00177 -3.13795 0.01056 -2.93445 0.20783 0.21872 -2.92219 -0.00266 3.13832 3.14142 -0.00079 -3.13762 0.00108 0.00104 3.13973 0.02664 -3.11568 -3.13843 0.00243 3.10559 -0.04254 -0.01192 3.12314 0.00716 -3.13486 3.12684 -0.01519 -3.14050 0.00036 0.00065 3.14151 3.14070 0.00033 -0.00041 -3.14078 3.14092 0.00006 -0.00005 -3.14090 3.13080 -0.00941 -0.01013 3.13285 -0.00046 3.13993 -3.13919 0.00120 -0.00910 3.13374 3.13294 -0.00740 0.00822 -3.13164 -3.13480 0.00852 3.14021 -1.05044 1.04786 1.06197 -3.12868 -1.03038 -1.06463 1.02790 3.12621 0.00115 3.14100 3.14149 -0.00184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000009 0.006082 0.001054 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.964949e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 5 5 6 7 7 8 8 8 9 9 10 11 12 13 13 14 15 16 16 17 17 18 18 18 19 19 20 21 21 21 9 18 10 35 6 6 7 15 12 10 13 12 15 16 11 14 11 22 17 14 23 24 25 19 26 20 27 21 28 29 20 30 31 32 33 34 1.3941 1.4818 1.3819 1.0111 1.2937 1.2965 1.4041 1.3206 1.4866 1.4439 1.4217 1.4373 1.4721 1.4297 1.4145 1.4301 1.4023 1.0919 1.4178 1.4031 1.0955 1.0928 1.0958 1.4024 1.093 1.4035 1.0925 1.5255 1.1086 1.1086 1.4188 1.0951 1.0944 1.1051 1.1031 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 9 10 7 3 3 4 5 5 10 12 12 15 1 1 11 2 2 7 9 9 10 6 6 8 7 7 14 9 9 13 5 5 8 8 8 19 12 12 20 1 1 1 21 21 28 16 16 20 17 17 19 18 18 18 32 32 33 1 2 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 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 18 35 15 4 12 12 10 13 13 15 16 16 11 14 14 7 11 11 10 22 22 8 17 17 14 23 23 13 24 24 8 25 25 19 26 26 20 27 27 21 28 29 28 29 29 20 30 30 19 31 31 32 33 34 33 34 34 118.62 104.1592 123.6757 122.3916 117.894 119.7109 112.9681 128.7219 118.3098 125.135 116.0128 118.8392 115.1129 123.8699 121.0172 117.7953 120.7584 121.4464 118.8232 120.2683 120.9085 123.5858 114.7355 121.6787 120.8872 120.2174 118.8952 119.5163 120.9577 119.526 120.8058 122.5026 116.6904 122.5167 116.9465 120.5368 120.3442 118.204 121.4517 106.6353 109.2005 109.2099 111.4288 111.4141 108.8935 120.0592 119.8099 120.1308 119.3846 119.9704 120.645 109.9674 110.7193 110.7142 108.5003 108.496 108.3754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 18 18 9 9 9 35 35 15 15 7 7 3 3 4 4 5 5 13 13 5 5 10 10 15 15 16 16 12 12 16 16 12 12 15 15 1 1 14 14 1 1 11 11 2 2 7 7 6 6 8 8 7 7 23 23 8 8 26 26 12 12 27 27 1 1 1 28 28 28 29 29 29 16 16 30 1 1 1 1 1 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 9 9 18 18 18 10 10 7 7 15 15 12 12 12 12 10 10 10 10 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 11 11 11 11 14 14 14 14 11 11 11 11 17 17 17 17 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 20 20 20 11 14 21 28 29 7 11 10 13 8 25 8 17 8 17 2 11 2 11 14 23 14 23 6 17 6 17 5 25 5 25 19 26 19 26 10 22 10 22 13 24 13 24 9 22 9 22 20 27 20 27 9 24 9 24 20 30 20 30 19 31 19 31 32 33 34 32 33 34 32 33 34 17 31 17 179.7411 -0.2415 -179.7009 -59.1826 59.7931 0.0658 -179.8944 -179.9032 -0.0521 -179.7899 0.6136 -168.2224 11.8111 12.437 -167.5294 -0.1435 179.8164 179.9884 -0.0517 -179.7807 0.0616 0.0636 179.9059 1.4845 -178.5512 -179.8443 0.1199 177.9798 -2.4011 -0.6569 178.9622 0.4198 -179.6056 179.1793 -0.8462 -179.9423 0.0148 0.0408 179.998 179.9524 0.0129 -0.0292 -179.9687 179.9589 0.002 0.0002 -179.9567 179.4017 -0.5233 -0.5655 179.5095 -0.0244 179.916 -179.8688 0.0716 -0.5159 179.5583 179.5104 -0.4154 0.4723 -179.431 -179.6052 0.4916 179.9309 -60.1764 60.0468 60.8533 -179.2541 -59.0308 -60.9883 58.9044 179.1276 0.0548 179.9575 179.9804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.1714999999998 AuxInfo=1/0/N:21,18,19,20,16,17,14,13,11,15,8,9,7,12,10,5,6,2,3,4,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1/rA:35OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;;s1;s2s7;s9s10;s6s8;s7;s9s13;s5s8;s8;s12;s1;s16;s17s19;s18;s11;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.643180 0.000000 9.871865 7.666165 0.000000 7.916438 6.314853 2.157283 0.000000 5.568170 2.754573 5.220544 3.720206 0.000000 8.830328 6.633064 1.220706 1.221704 4.078542 0.000000 4.166535 2.444327 6.184461 4.407629 1.412364 5.051146 0.000000 7.875035 4.849918 3.593737 2.839835 2.384816 2.533266 3.722044 0.000000 1.363110 3.616982 8.593448 6.652720 4.214016 7.525899 2.807523 6.512027 0.000000 3.593736 1.358691 7.364060 5.726408 2.395309 6.276990 1.430503 4.764723 2.400879 0.000000 2.308730 2.335552 8.494274 6.734154 3.701305 7.421533 2.468383 6.086030 1.404109 1.396177 0.000000 8.890578 6.047846 2.308627 2.326825 3.569138 1.478915 4.816553 1.410283 7.536518 5.926012 7.210488 0.000000 3.695558 3.697304 6.380730 4.351775 2.526444 5.269131 1.408826 4.451238 2.413049 2.434085 2.826068 5.358042 0.000000 2.462189 4.163850 7.636777 5.586526 3.775912 6.569994 2.440308 5.830305 1.411985 2.806259 2.461469 6.735360 1.389120 0.000000 6.464632 4.046451 4.188757 2.654040 1.296003 2.989086 2.381113 1.484224 5.104350 3.616813 4.833519 2.530495 2.970093 4.353095 0.000000 8.408489 4.843917 4.720952 4.234397 2.935609 3.798957 4.306183 1.406104 7.069110 5.069519 6.436950 2.419700 5.262625 6.582264 2.499154 0.000000 10.209789 7.022136 2.693305 3.555252 4.753245 2.460482 6.083674 2.448530 8.850899 7.088032 8.423165 1.408322 6.725068 8.106534 3.819592 2.797349 0.000000 1.469094 5.998273 10.374487 8.336583 6.512843 9.369078 5.106319 8.687324 2.437606 4.835303 3.676861 9.603038 4.270780 2.883373 7.220115 9.352700 10.973256 0.000000 9.781734 6.010490 4.915575 5.005155 4.287659 4.269955 5.677210 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0.16224 0.26697 1.17434 0.81401 0.76417 0.54944 0.89006 0.92326 0.78538 0.02014 0.20176 0.21946 1.17437 0.81398 0.75610 0.54386 0.93599 0.89996 0.78682 0.11924 0.10046 0.21930 1.17437 0.81401 0.75617 0.54944 0.91777 0.92648 0.77862 0.11830 0.11282 0.20501 1.17441 0.81418 0.75096 0.60822 0.86444 0.78258 0.94306 0.05558 0.08803 0.16779 1.17441 0.81408 0.75965 0.52051 0.91998 0.92496 0.76756 -0.01086 0.15860 0.20096 1.17438 0.81413 0.75617 0.52122 0.94402 0.89880 0.78183 0.13120 -0.00378 0.18836 1.17419 0.81431 0.72614 0.68526 0.86572 0.92749 0.93833 0.12197 0.21109 0.23076 0.50827 0.20944 0.51648 0.24468 0.51963 0.22833 0.50743 0.23543 0.51255 0.22176 0.50621 0.21280 0.51666 0.26962 0.51641 0.26835 0.51620 0.24231 0.51612 0.23968 0.51135 0.27848 0.50931 0.25395 0.50946 0.25461 0.45995 0.16610 0.1852 -0.8563 -2.7837 2.9183 -91.0824 -126.8982 -124.4962 26.9333 0.0025 -4.3734 23.0766 -12.7393 -10.3373 26.9333 0.0025 -4.3734 17.0911 -39.0351 16.9420 12.9432 -7.7788 -33.5542 9.8804 -3.0122 -20.2900 3.5134 -9302.1147 -1648.0106 -372.9176 604.0397 193.4971 245.9447 -78.9586 304.8222 -56.1586 -2061.6835 -1943.4351 -334.7345 -90.1515 163.1577 39.4106 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.1714999999998 AuxInfo=1/0/N:21,18,19,20,16,17,14,13,11,15,8,9,7,12,10,5,6,2,3,4,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1/rA:35OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;;s1;s2s7;s9s10;s6s8;s7;s9s13;s5s8;s8;s12;s1;s16;s17s19;s18;s11;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.790657 0.000000 10.447762 8.278550 0.000000 8.306335 6.710150 2.269709 0.000000 5.618918 2.637158 5.692796 4.080600 0.000000 9.240304 7.027875 1.293687 1.296503 4.425717 0.000000 4.229560 2.419793 6.645355 4.742771 1.404144 5.376906 0.000000 7.967254 4.753409 3.708856 2.935943 2.429496 2.576766 3.749594 0.000000 1.394123 3.698511 9.129723 7.022750 4.231782 7.904597 2.837559 6.573165 0.000000 3.660494 1.381911 7.980893 6.157102 2.374600 6.709311 1.443892 4.789013 2.424862 0.000000 2.370282 2.420403 9.120878 7.161834 3.689583 7.856693 2.482747 6.119051 1.414503 1.402328 0.000000 9.122722 6.184416 2.383954 2.408643 3.766575 1.486635 4.982855 1.437253 7.737913 6.140902 7.425739 0.000000 3.749338 3.708440 6.701687 4.577816 2.547580 5.492907 1.421659 4.496782 2.447625 2.460264 2.850228 5.482099 0.000000 2.492160 4.208897 8.014748 5.845821 3.796092 6.836365 2.457188 5.886976 1.430064 2.827483 2.476007 6.883451 1.403096 0.000000 6.559763 3.946480 4.379515 2.819105 1.320606 3.107210 2.402505 1.472134 5.169486 3.631301 4.862754 2.582289 3.025732 4.419422 0.000000 8.414880 4.467857 4.807385 4.348996 2.840551 3.834024 4.240748 1.429670 7.042015 4.913990 6.313529 2.431461 5.301904 6.617733 2.498304 0.000000 10.428012 7.113994 2.700557 3.628996 4.921525 2.446237 6.230507 2.493202 9.035898 7.271267 8.610770 1.417788 6.848179 8.251211 3.870969 2.809918 0.000000 1.481772 6.133956 10.827893 8.629542 6.556077 9.688238 5.155547 8.766584 2.473507 4.896985 3.738576 9.786490 4.305544 2.903096 7.307081 9.395818 11.152381 0.000000 9.800347 5.671914 4.976154 5.122566 4.242571 4.298364 5.641521 2.483176 8.433502 6.255742 7.658067 2.815987 6.692231 8.017593 3.805776 1.402390 2.436593 10.797011 0.000000 10.736832 6.905200 4.100722 4.836691 5.118320 3.757320 6.511476 2.881672 9.347804 7.327133 8.718683 2.447568 7.371380 8.753273 4.352128 2.443951 1.403528 11.614347 1.418784 0.000000 2.411823 7.183440 12.352091 10.154297 7.937268 11.208297 6.533729 10.211879 3.728282 6.071345 4.768533 11.273091 5.792943 4.397799 8.764854 10.763244 12.625701 1.525464 12.158094 13.035100 0.000000 2.576405 2.681679 10.111754 8.201761 4.549871 8.843048 3.475967 6.959596 2.179462 2.175274 1.091896 8.316066 3.942085 3.464468 5.793378 6.984347 9.434928 4.056301 8.270677 9.422121 4.774405 0.000000 4.642300 4.602433 5.886445 3.700299 2.855239 4.741105 2.188354 4.248852 3.436504 3.461574 3.945653 4.987407 1.095502 2.157379 2.827310 5.298758 6.397665 4.949788 6.631979 7.109215 6.472545 5.037466 0.000000 2.777915 5.301629 8.290328 6.083821 4.699390 7.189209 3.442303 6.593218 2.201597 3.920266 3.467570 7.443345 2.161969 1.092783 5.125163 7.461328 8.845623 2.588685 8.847860 9.474529 4.105288 4.369977 2.471011 0.000000 6.501260 4.708910 4.002746 2.056869 2.121296 2.752536 2.699105 2.194781 5.155150 4.106822 5.149062 2.798731 2.767205 4.145695 1.095782 3.467277 4.208463 7.037303 4.671057 4.974216 8.542440 6.171250 2.189733 4.646989 0.000000 7.755971 3.501121 5.785059 5.032501 2.447335 4.721571 3.748922 2.157469 6.422140 4.142167 5.539188 3.415251 4.994241 6.201724 2.653883 1.092951 3.902797 8.849018 2.172278 3.438913 10.146316 6.106914 5.216333 7.139939 3.739988 0.000000 11.281746 8.163517 2.289258 3.865884 5.880904 2.585393 7.135903 3.465312 9.897726 8.249985 9.561671 2.160520 7.622681 9.019719 4.739689 3.902001 1.092523 11.920232 3.439303 2.182585 13.415367 10.422548 7.057727 9.527674 4.892535 4.994735 0.000000 2.122540 6.366329 10.515639 8.268764 6.520763 9.389214 5.157587 8.623441 2.757161 5.084179 4.070941 9.573186 4.180873 2.842257 7.163065 9.336045 10.955146 1.108617 10.733746 11.484679 2.189014 4.521798 4.693871 2.343709 6.806184 8.857423 11.681960 0.000000 2.122672 6.373880 10.470289 8.324890 6.530557 9.389166 5.165644 8.633947 2.761578 5.091366 4.076353 9.576252 4.187893 2.847621 7.173618 9.348700 10.954583 1.108633 10.743376 11.488126 2.188842 4.526136 4.701442 2.347359 6.818889 8.874651 11.676195 1.803900 0.000000 10.254186 5.829763 6.040724 6.201076 4.867905 5.393216 6.224060 3.467001 8.924046 6.622648 8.009702 3.911064 7.395879 8.660992 4.664578 2.166311 3.430727 11.347730 1.095110 2.184509 12.647606 8.499614 7.457361 9.557026 5.611805 2.502140 4.351636 11.335146 11.347402 0.000000 11.803325 7.847373 4.723586 5.773935 6.185690 4.614599 7.584271 3.976018 10.417347 8.350603 9.748495 3.438856 8.464471 9.844384 5.446362 3.438401 2.168429 12.700207 2.189381 1.094355 14.113940 10.414954 8.199193 10.568820 6.054450 4.348824 2.520336 12.573615 12.575903 2.526322 0.000000 3.385097 8.174863 12.803151 10.594754 8.723739 11.709024 7.323376 10.915575 4.601380 7.003199 5.754609 11.896099 6.432138 5.031773 9.450398 11.563595 13.276316 2.167855 12.964836 13.772369 1.105088 5.842183 6.978000 4.520306 9.120827 11.008412 14.012533 2.534939 2.535599 13.508914 14.860129 0.000000 2.664296 7.218674 12.749530 10.610459 8.176552 11.604393 6.790719 10.492596 3.995051 6.200535 4.862701 11.597991 6.172845 4.819440 9.071041 10.966096 12.923528 2.175902 12.345749 13.271215 1.103102 4.723398 6.916972 4.650870 8.920487 10.300629 13.741569 3.105600 2.532690 12.785083 14.338002 1.792113 0.000000 2.663139 7.210845 12.786563 10.566940 8.168173 11.604410 6.784024 10.483582 3.991238 6.193673 4.857020 11.595210 6.167866 4.816081 9.062374 10.954725 12.923667 2.175834 12.336744 13.267726 1.103098 4.717722 6.911875 4.649253 8.910697 10.285080 13.746204 2.533619 3.105427 12.773459 14.335457 1.792061 1.789092 0.000000 5.543236 1.011073 7.434255 6.014814 1.979229 6.204885 2.321610 3.826861 4.325272 1.901449 3.206511 5.263673 3.736999 4.542819 3.202246 3.459278 6.133719 6.798150 4.664890 5.894723 7.954589 3.639073 4.449472 5.612467 4.099380 2.493304 7.193886 6.947853 6.956536 4.862758 6.837504 8.901230 8.037431 8.028910 0.000000 0.7137208 0.1146415 0.0989882 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= 225 225 225 225 225 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 9540 LenP2D= 30308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.17D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -988.591487469671 -988.664374250832 -0.072886781161 -984.211447752022 4.452926498810 -988.711109919108 -4.499662167086 -987.524094575269 1.187015343839 -988.996819086007 -1.472724510738 -989.017512471893 -0.020693385885 -989.024999535478 -0.007487063586 -989.027215775906 -0.002216240428 -989.027756273064 -0.000540497158 -989.027808656379 -0.000052383315 -989.027817515495 -0.000008859115 -989.027812502175 0.000005013319 -989.027813477598 -0.000000975423 -989.027814396750 -0.000000919152 -989.027816993163 -0.000002596413 -989.027817350388 -0.000000357225 -989.027817388722 -0.000000038334 -989.027817391979 -0.000000003257 -989.027817392080 -0.000000000101 -989.027817392142 -0.000000000062 -989.027817392140 0.000000000002 -989.027817392 22 9.855447996186e+02 -5.358853275701e+03 1.859718319904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.28586843e-02 -3.36906592e-01 -1.09518294e+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 29 30 31 32 33 34 35 8 8 8 8 7 7 6 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 1 1 1 0.015560955 -0.000070537 0.000147141 -0.021959030 -0.021798300 0.008986452 -0.065856286 0.045465676 0.053040933 0.085294101 0.038169161 -0.025606073 0.017357727 -0.010557933 0.002156344 -0.019813163 -0.066881895 -0.019823426 -0.005456315 -0.005367737 0.000872484 0.016015977 0.012490956 -0.002440627 -0.005741526 -0.010124553 0.003380286 0.005590640 0.004299158 -0.001583845 -0.004637305 0.004324277 -0.001650421 -0.012240554 -0.009558911 -0.004234768 -0.009254815 0.005235159 -0.002338918 0.003152443 0.005072967 -0.001709380 -0.016958512 0.007316178 -0.004924864 0.005089745 -0.009242337 -0.000414789 -0.006318178 0.013692031 0.006398781 0.001571178 -0.008807904 0.003420589 -0.002576308 -0.011693416 -0.003290217 -0.009958219 -0.003465348 0.000829700 0.009119791 0.002363595 -0.000730661 0.001169306 -0.001123538 0.000508496 -0.000068254 0.001765203 -0.000417997 0.002857235 0.005326916 -0.001910373 0.005902527 -0.005964690 0.001742760 0.001787474 0.001167166 -0.000152669 0.002521770 -0.000685535 -0.000549397 0.001368372 0.004337665 -0.002637302 0.001335284 0.004819688 -0.000963006 -0.000522737 -0.002052740 -0.001073288 -0.002912889 -0.000283410 0.000255439 0.003457348 0.004836443 -0.001833398 -0.001693459 0.001308953 0.003221014 -0.001594244 -0.001266047 -0.003367804 0.008409919 0.006953639 -0.003307194 0.085294101 0.016413877 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -989.053598973146 -989.053642238329 -0.000043265183 -989.053642520858 -0.000000282528 -989.053642127698 0.000000393159 -989.053642615709 -0.000000488010 -989.053642731326 -0.000000115618 -989.053642732895 -0.000000001569 -989.053642732956 -0.000000000060 -989.053642732928 0.000000000028 -989.053642733 9 9.844776499451e+02 -5.311058830639e+03 1.836372209042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. Fock matrices will be formed incrementally for 20 cycles. (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 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 -18.806464 -18.800083 -18.799438 -18.789690 -14.211828 -14.028403 -9.984916 -9.983299 -9.979345 -9.968961 -9.958181 -9.954666 -9.949237 -9.938385 -9.938053 -9.936521 -9.933090 -9.928231 -9.921109 -9.910766 -9.902601 -1.108497 -0.982982 -0.978720 -0.951604 -0.873758 -0.819277 -0.783990 -0.743964 -0.728819 -0.713498 -0.690577 -0.674437 -0.648171 -0.612756 -0.591022 -0.579971 -0.553818 -0.545596 -0.533421 -0.505953 -0.494442 -0.474694 -0.472761 -0.466268 -0.455055 -0.450588 -0.442256 -0.435305 -0.423738 -0.409872 -0.404974 -0.399261 -0.389563 -0.382999 -0.371619 -0.365455 -0.356318 -0.351926 -0.350622 -0.349567 -0.336217 -0.327403 -0.314503 -0.308952 -0.292350 -0.281764 -0.269804 -0.262513 -0.262030 -0.253044 -0.245187 -0.226992 -0.213630 -0.195776 -0.144079 -0.108063 -0.054610 -0.046312 -0.033005 -0.002062 0.038864 0.047157 0.061196 0.075348 0.080830 0.083169 0.093264 0.105595 0.106925 0.111414 0.122862 0.129336 0.136933 0.142965 0.144938 0.152748 0.153792 0.167984 0.174835 0.175042 0.178141 0.180442 0.189781 0.196020 0.206632 0.218480 0.226650 0.230797 0.237724 0.242225 0.250316 0.257880 0.260468 0.265991 0.268852 0.276376 0.280944 0.291585 0.294910 0.299026 0.299600 0.309352 0.310335 0.324136 0.324932 0.335235 0.338317 0.349352 0.354284 0.360442 0.360741 0.368833 0.371223 0.375785 0.381867 0.388559 0.389808 0.397856 0.399312 0.406014 0.414339 0.422382 0.433777 0.435155 0.449420 0.453289 0.468575 0.477169 0.483601 0.503204 0.505016 0.516056 0.523548 0.546239 0.553640 0.561928 0.582821 0.587603 0.592516 0.594593 0.601991 0.622423 0.631283 0.635241 0.645468 0.665997 0.690441 0.702467 0.711278 0.722897 0.726750 0.736063 0.747235 0.808306 0.809700 0.816754 0.838171 0.851212 0.861927 0.878873 0.892449 0.908412 0.917999 0.930160 0.932901 0.951263 0.962377 0.981256 0.992273 0.994714 1.016164 1.048887 1.060621 1.065653 1.070083 1.078060 1.092515 1.114238 1.138703 1.147693 1.162492 1.201246 1.229474 1.249005 1.270939 1.286847 1.340021 1.348953 1.385701 1.438555 1.459584 1.550557 1.563071 1.730889 1.744473 1.805492 22.239630 22.307720 22.486740 22.506728 22.520773 22.549561 22.559601 22.606665 22.617279 22.630807 22.650394 22.676915 22.705512 22.749478 22.765936 31.339365 31.540282 41.451673 41.525099 41.550593 41.556834 29.115866 29.116684 29.116820 29.116290 22.047179 22.045558 15.957101 15.954550 15.955185 15.959530 15.954306 15.953662 15.954449 15.953918 15.955254 15.955596 15.953868 15.954402 15.954380 15.953180 15.956276 2.490291 2.527600 2.529669 2.816853 1.967379 1.598585 1.617168 1.810688 1.643974 1.594771 1.701509 1.784077 1.974026 1.701177 1.527003 1.527881 1.652655 1.755211 1.627141 1.561238 1.804759 1.719615 1.576549 1.678807 1.507122 2.102807 1.050942 1.599538 1.630272 1.510912 1.267002 1.459362 1.143040 1.533540 1.550418 1.120368 1.389473 1.391348 1.300123 1.434941 1.443989 1.341834 1.395937 2.148090 2.074000 1.384926 2.302421 1.461164 2.264557 1.468376 2.246047 2.280844 1.713981 1.648772 2.302720 1.726331 1.670633 1.555863 1.744556 1.771902 2.051731 2.258407 2.393270 1.216692 1.258736 1.825849 1.459707 1.496813 1.987514 1.529761 1.416501 1.597149 1.489335 1.778401 1.622663 1.238445 1.077289 1.906723 1.085913 1.387341 1.944408 2.313835 1.720828 1.602470 1.655842 2.093165 1.416784 1.641762 1.318253 2.121188 1.167044 1.517399 1.391413 1.716349 1.275452 1.517779 1.547402 1.465186 1.651263 1.820975 1.346428 1.452955 1.608143 1.411679 1.747878 1.879824 2.149643 1.408226 1.612613 1.545646 2.138648 2.107230 1.815962 1.945664 1.485298 1.820556 1.907589 2.292349 2.148953 2.322049 2.052919 1.446524 2.303936 2.621467 1.631335 2.082233 2.265683 1.748145 2.251189 2.166595 1.573864 2.268524 2.336933 2.379793 2.285620 1.974780 2.150259 2.521803 3.194891 2.204658 3.195251 2.503063 2.243017 2.410776 1.972222 2.571101 2.684846 2.576602 2.184577 2.432808 2.433653 2.202192 2.448990 2.325590 2.774983 2.532968 2.765962 2.855088 2.709492 2.704900 2.701509 2.798531 2.701925 2.795947 2.923520 2.850487 2.801175 2.942689 2.874323 2.791790 2.790362 2.839073 2.453109 2.779109 2.644243 2.778044 2.745702 2.949260 2.640121 2.878816 2.957564 3.038759 2.684071 2.767116 2.652520 2.735579 3.508910 2.890324 3.505697 3.138495 3.098123 3.678617 4.799469 5.137299 5.297057 5.332923 57.411336 57.411090 57.404613 57.410842 57.408027 57.402443 57.403960 57.403129 57.384178 57.397935 57.398283 57.393785 57.398930 57.380977 57.383931 80.066588 80.067568 105.851556 105.844758 105.838783 105.841795 9.844776499451D+02 PT6481.900S 2018-03-25T21:50:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O N N C 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 H H H -0.241750 -0.415230 -0.180665 -0.192097 -0.086921 0.037048 0.093111 0.301250 0.390160 0.188205 -0.513792 0.157953 -0.259729 -0.400166 -0.342023 -0.350084 -0.352986 -0.249264 -0.229870 -0.206325 -0.695261 0.282288 0.238842 0.252035 0.257145 0.265694 0.280992 0.213726 0.215248 0.241492 0.244200 0.210165 0.236734 0.235923 0.373950 0.00000 -14.02840 -9.98492 -9.98330 -9.97935 -9.96896 -9.95818 -9.95467 -9.94924 -9.93839 -9.93805 -9.93652 -9.93309 -9.92823 -9.92111 -9.91077 -9.90260 -1.10850 -0.98298 -0.97872 -0.95160 -0.87376 -0.81928 -0.78399 -0.74396 -0.72882 -0.71350 -0.69058 -0.67444 -0.64817 -0.61276 -0.59102 -0.57997 -0.55382 -0.54560 -0.53342 -0.50595 -0.49444 -0.47469 -0.47276 -0.46627 -0.45506 -0.45059 -0.44226 -0.43530 -0.42374 -0.40987 -0.40497 -0.39926 -0.38956 -0.38300 -0.37162 -0.36545 -0.35632 -0.35193 -0.35062 -0.34957 -0.33622 -0.32740 -0.31450 -0.30895 -0.29235 -0.28176 -0.26980 -0.26251 -0.26203 -0.25304 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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 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 -18.80646 -18.80008 -18.79944 -18.78969 -14.21183 -14.02840 -9.98492 -9.98330 -9.97935 -9.96896 -9.95818 -9.95467 -9.94924 -9.93839 -9.93805 -9.93652 -9.93309 -9.92823 -9.92111 -9.91077 -9.90260 -1.10850 -0.98298 -0.97872 -0.95160 -0.87376 -0.81928 -0.78399 -0.74396 -0.72882 -0.71350 -0.69058 -0.67444 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13235 0.85932 0.94677 0.90777 1.01444 1.11964 1.29162 0.21690 0.30085 0.46374 1.13231 0.85941 0.95028 0.90140 1.06082 1.10998 1.28311 0.25249 0.34750 0.51060 1.13276 0.85883 0.99068 0.93247 1.03287 1.21180 1.04194 0.27428 0.36805 0.36389 1.13274 0.85885 0.98784 0.93314 0.95113 1.30100 1.04112 0.22728 0.42195 0.37279 1.15960 0.83047 0.86769 0.74053 0.95288 1.15923 0.84644 -0.01833 0.30085 0.31018 1.15968 0.83047 0.89391 0.65501 0.94115 1.00016 0.96181 0.06962 0.17650 0.29133 1.17426 0.81410 0.75455 0.35435 0.83740 0.92100 0.85744 -0.04453 -0.05967 0.24166 1.17438 0.81382 0.75629 0.46833 0.91193 0.91583 0.76669 -0.14720 -0.18918 0.20742 1.17449 0.81400 0.78081 0.30602 0.76770 0.96322 0.78822 -0.03820 -0.13772 0.19732 1.17446 0.81386 0.77613 0.34128 0.93736 0.80989 0.77969 -0.04176 0.04704 0.19693 1.17425 0.81413 0.74247 0.55994 0.90955 0.92699 0.82523 0.13370 0.15344 0.25111 1.17438 0.81386 0.76036 0.42267 0.94989 0.76520 0.85061 -0.12521 -0.05841 0.22504 1.17436 0.81401 0.75120 0.54949 0.92696 0.93268 0.75652 0.06306 0.08077 0.23098 1.17429 0.81412 0.74291 0.54773 0.91210 0.91814 0.81379 0.03203 0.12921 0.28353 1.17435 0.81403 0.76255 0.57217 0.88801 0.95957 0.74612 0.02000 0.22389 0.20976 1.17438 0.81397 0.75535 0.56502 0.94632 0.91991 0.74385 0.09250 0.10751 0.22373 1.17438 0.81403 0.75678 0.56122 0.92382 0.95187 0.73899 0.11219 0.09930 0.21788 1.17443 0.81421 0.74866 0.61188 0.86453 0.74824 0.96602 0.05858 0.08242 0.17837 1.17443 0.81409 0.75845 0.53814 0.91784 0.94848 0.73345 -0.02354 0.13726 0.23164 1.17441 0.81414 0.75665 0.53486 0.94423 0.91256 0.74914 0.11921 -0.03078 0.23780 1.17421 0.81433 0.72506 0.69260 0.85629 0.92572 0.93907 0.11702 0.20316 0.23509 0.50639 0.21575 0.51428 0.24014 0.51544 0.23491 0.50902 0.21266 0.51252 0.22702 0.50624 0.20745 0.51451 0.27124 0.51452 0.27130 0.51426 0.24558 0.51381 0.24290 0.50714 0.28246 0.50812 0.25723 0.50810 0.25720 0.45858 0.17290 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O N N C 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 H H H -0.253398 -0.407902 -0.207559 -0.227829 -0.149536 0.020359 0.149436 0.321706 0.384137 0.165121 -0.490799 0.221594 -0.280042 -0.367847 -0.370440 -0.342532 -0.350451 -0.247336 -0.230239 -0.212223 -0.682545 0.277864 0.245579 0.249647 0.278320 0.260466 0.286315 0.214250 0.214176 0.240161 0.243295 0.210395 0.234643 0.234694 0.368518 0.00000 6.82834147e-01 -3.90501391e-01 -4.26890875e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7356 -0.9926 -0.1085 2.0023 -91.0001 -132.2293 -125.6068 33.4114 -1.6992 -1.6219 25.2787 -15.9506 -9.3280 33.4114 -1.6992 -1.6219 71.1489 -47.9494 51.8071 38.4710 -23.7865 2.8974 8.0230 3.9035 16.1765 -0.3787 -9675.9178 -2001.5999 -195.8228 901.4268 222.1929 458.3337 -9.6332 320.0921 2.1015 -2253.2605 -1987.5517 -343.3896 -63.1610 108.5255 32.3596 0 -989.0536427 8.704E-9 1.805E-5 18.7940649,-11.8588972,-6.9351677,24.8405352,-1.2633052,-1.2058105 C01 [X(C15H14N2O4)] 0.6828341 -0.3905014 -0.0426891 @ 0.000002535 -0.000012172 -0.000026910 -0.000003619 -0.000018615 -0.000001864 0.000024585 -0.000001930 -0.000000589 -0.000005752 0.000002895 0.000006137 -0.000059501 0.000015465 0.000000093 -0.000005413 0.000026565 -0.000011361 0.000063688 -0.000015363 0.000000628 -0.000028953 0.000037533 0.000000013 -0.000020319 0.000009278 0.000018155 -0.000021978 0.000062901 -0.000005899 0.000013764 0.000003472 0.000002042 -0.000015892 -0.000082024 0.000005892 -0.000006928 -0.000011891 0.000000244 0.000004157 -0.000004943 -0.000004391 0.000038216 -0.000016621 0.000000059 0.000022070 0.000001119 -0.000003799 0.000007061 0.000039626 0.000002094 0.000013622 0.000013123 0.000013743 -0.000026594 0.000025793 0.000007076 0.000022856 -0.000034551 -0.000004979 -0.000002330 -0.000010588 0.000004200 -0.000007294 -0.000001800 0.000000898 0.000005394 -0.000001039 0.000000290 -0.000004523 -0.000006423 -0.000000480 -0.000001397 -0.000001221 0.000003727 -0.000008425 -0.000002775 -0.000001493 0.000001165 -0.000004842 0.000001038 0.000002029 -0.000003810 -0.000000887 -0.000001860 -0.000005579 -0.000001587 0.000000841 0.000002115 -0.000006395 0.000001687 0.000001569 0.000004006 0.000001713 -0.000001662 -0.000002357 -0.000000142 0.000003756 -0.000005435 -0.000001439 0.000002959 0.000004226 -0.000003022 -0.000010321 0.000003865 272.1714999999998 AuxInfo=1/0/N:21,18,19,20,16,17,14,13,11,15,8,9,7,12,10,5,6,2,3,4,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1/rA:35OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;;s1;s2s7;s9s10;s6s8;s7;s9s13;s5s8;s8;s12;s1;s16;s17s19;s18;s11;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000278027 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.1714999999998 0 1 AuxInfo=1/0/N:21,18,19,20,16,17,14,13,11,15,8,9,7,12,10,5,6,2,3,4,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1/rA:35OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;;s1;s2s7;s9s10;s6s8;s7;s9s13;s5s8;s8;s12;s1;s16;s17s19;s18;s11;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27139.inp" -scrdir="/scratch/" chk=000278027-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 000278027 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 16 16 16 16 14 14 12 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000106 0.000029 0.084199 0.025487 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.560007e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1501.1552980890 238 560 238 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.1714999999998 AuxInfo=1/0/N:21,18,19,20,16,17,14,13,11,15,8,9,7,12,10,5,6,2,3,4,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1/rA:35OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;;s1;s2s7;s9s10;s6s8;s7;s9s13;s5s8;s8;s12;s1;s16;s17s19;s18;s11;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.790657 0.000000 10.447762 8.278551 0.000000 8.306335 6.710151 2.269709 0.000000 5.618917 2.637158 5.692796 4.080600 0.000000 9.240304 7.027875 1.293687 1.296503 4.425717 0.000000 4.229560 2.419793 6.645355 4.742771 1.404144 5.376906 0.000000 7.967254 4.753410 3.708856 2.935943 2.429497 2.576766 3.749594 0.000000 1.394123 3.698511 9.129723 7.022751 4.231782 7.904597 2.837559 6.573166 0.000000 3.660493 1.381911 7.980894 6.157102 2.374600 6.709311 1.443892 4.789013 2.424862 0.000000 2.370281 2.420403 9.120878 7.161834 3.689583 7.856693 2.482747 6.119051 1.414503 1.402328 0.000000 9.122722 6.184416 2.383954 2.408643 3.766575 1.486635 4.982855 1.437252 7.737913 6.140902 7.425739 0.000000 3.749338 3.708440 6.701686 4.577816 2.547579 5.492907 1.421659 4.496782 2.447626 2.460264 2.850229 5.482099 0.000000 2.492160 4.208897 8.014748 5.845821 3.796092 6.836366 2.457188 5.886976 1.430064 2.827483 2.476007 6.883452 1.403097 0.000000 6.559763 3.946481 4.379514 2.819105 1.320606 3.107210 2.402505 1.472134 5.169487 3.631302 4.862754 2.582288 3.025732 4.419423 0.000000 8.414880 4.467858 4.807384 4.348996 2.840552 3.834024 4.240748 1.429670 7.042015 4.913991 6.313530 2.431461 5.301905 6.617733 2.498304 0.000000 10.428013 7.113995 2.700558 3.628996 4.921525 2.446238 6.230508 2.493202 9.035899 7.271268 8.610771 1.417788 6.848179 8.251212 3.870969 2.809918 0.000000 1.481773 6.133956 10.827893 8.629541 6.556077 9.688238 5.155547 8.766584 2.473506 4.896985 3.738576 9.786489 4.305544 2.903096 7.307082 9.395818 11.152381 0.000000 9.800347 5.671915 4.976154 5.122565 4.242571 4.298363 5.641521 2.483176 8.433503 6.255742 7.658067 2.815986 6.692231 8.017593 3.805775 1.402390 2.436592 10.797011 0.000000 10.736832 6.905201 4.100723 4.836691 5.118320 3.757320 6.511477 2.881673 9.347805 7.327134 8.718683 2.447568 7.371380 8.753274 4.352128 2.443951 1.403528 11.614348 1.418785 0.000000 2.411824 7.183440 12.352091 10.154298 7.937269 11.208298 6.533729 10.211879 3.728282 6.071345 4.768534 11.273091 5.792944 4.397800 8.764855 10.763245 12.625702 1.525465 12.158095 13.035101 0.000000 2.576405 2.681679 10.111754 8.201761 4.549871 8.843048 3.475967 6.959597 2.179462 2.175274 1.091896 8.316067 3.942085 3.464468 5.793379 6.984347 9.434929 4.056301 8.270677 9.422121 4.774406 0.000000 4.642299 4.602433 5.886446 3.700299 2.855239 4.741105 2.188354 4.248852 3.436504 3.461574 3.945653 4.987407 1.095502 2.157378 2.827311 5.298759 6.397666 4.949787 6.631979 7.109215 6.472545 5.037466 0.000000 2.777915 5.301629 8.290328 6.083821 4.699390 7.189209 3.442304 6.593218 2.201597 3.920265 3.467570 7.443345 2.161970 1.092783 5.125163 7.461328 8.845624 2.588684 8.847860 9.474529 4.105288 4.369977 2.471011 0.000000 6.501260 4.708910 4.002746 2.056869 2.121296 2.752536 2.699105 2.194781 5.155151 4.106823 5.149062 2.798731 2.767205 4.145695 1.095782 3.467277 4.208464 7.037303 4.671056 4.974216 8.542441 6.171250 2.189733 4.646989 0.000000 7.755971 3.501121 5.785059 5.032501 2.447335 4.721570 3.748921 2.157468 6.422141 4.142168 5.539188 3.415250 4.994241 6.201724 2.653883 1.092951 3.902797 8.849018 2.172277 3.438913 10.146316 6.106914 5.216333 7.139939 3.739988 0.000000 11.281746 8.163518 2.289259 3.865884 5.880905 2.585394 7.135903 3.465312 9.897727 8.249986 9.561672 2.160521 7.622681 9.019719 4.739689 3.902001 1.092523 11.920233 3.439303 2.182584 13.415368 10.422549 7.057728 9.527675 4.892536 4.994735 0.000000 2.122540 6.366329 10.515638 8.268763 6.520763 9.389214 5.157587 8.623441 2.757161 5.084179 4.070941 9.573185 4.180873 2.842257 7.163065 9.336045 10.955146 1.108617 10.733746 11.484679 2.189014 4.521798 4.693870 2.343709 6.806183 8.857422 11.681960 0.000000 2.122672 6.373880 10.470289 8.324890 6.530557 9.389166 5.165644 8.633947 2.761578 5.091365 4.076352 9.576252 4.187893 2.847621 7.173619 9.348700 10.954583 1.108633 10.743375 11.488126 2.188842 4.526136 4.701441 2.347359 6.818890 8.874650 11.676196 1.803899 0.000000 10.254186 5.829763 6.040725 6.201077 4.867906 5.393216 6.224061 3.467001 8.924047 6.622649 8.009703 3.911064 7.395880 8.660992 4.664578 2.166311 3.430727 11.347730 1.095111 2.184510 12.647606 8.499614 7.457362 9.557027 5.611805 2.502140 4.351636 11.335147 11.347403 0.000000 11.803325 7.847373 4.723587 5.773935 6.185690 4.614599 7.584271 3.976018 10.417348 8.350604 9.748496 3.438856 8.464471 9.844384 5.446362 3.438401 2.168429 12.700208 2.189381 1.094355 14.113941 10.414954 8.199193 10.568820 6.054450 4.348824 2.520335 12.573615 12.575904 2.526322 0.000000 3.385097 8.174863 12.803151 10.594754 8.723739 11.709024 7.323376 10.915575 4.601379 7.003198 5.754609 11.896099 6.432138 5.031773 9.450399 11.563596 13.276316 2.167855 12.964836 13.772369 1.105088 5.842183 6.977999 4.520306 9.120827 11.008412 14.012534 2.534939 2.535599 13.508914 14.860129 0.000000 2.664296 7.218674 12.749530 10.610459 8.176551 11.604393 6.790719 10.492596 3.995051 6.200534 4.862701 11.597991 6.172846 4.819439 9.071041 10.966097 12.923528 2.175901 12.345749 13.271216 1.103102 4.723398 6.916972 4.650870 8.920486 10.300629 13.741569 3.105600 2.532690 12.785083 14.338002 1.792113 0.000000 2.663140 7.210846 12.786563 10.566940 8.168173 11.604411 6.784025 10.483583 3.991238 6.193673 4.857020 11.595211 6.167867 4.816081 9.062375 10.954726 12.923668 2.175835 12.336745 13.267727 1.103098 4.717723 6.911875 4.649253 8.910697 10.285080 13.746205 2.533620 3.105427 12.773460 14.335458 1.792061 1.789093 0.000000 5.543236 1.011073 7.434255 6.014814 1.979229 6.204885 2.321610 3.826861 4.325272 1.901450 3.206512 5.263672 3.737000 4.542819 3.202246 3.459278 6.133719 6.798150 4.664889 5.894723 7.954590 3.639074 4.449472 5.612467 4.099379 2.493304 7.193886 6.947853 6.956536 4.862758 6.837503 8.901231 8.037431 8.028911 0.000000 C15H14N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.1714999999998 AuxInfo=1/0/N:21,18,19,20,16,17,14,13,11,15,8,9,7,12,10,5,6,2,3,4,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1/rA:35OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;;s1;s2s7;s9s10;s6s8;s7;s9s13;s5s8;s8;s12;s1;s16;s17s19;s18;s11;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7137208 0.1146415 0.0989882 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= 11935 NPrTT= 61908 LenC2= 9540 LenP2D= 30308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.17D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -988.607787301233 -988.683246781106 -0.075459479874 -983.285881629277 5.397365151829 -988.666878755044 -5.380997125767 -987.455290841442 1.211587913602 -989.025636259898 -1.570345418456 -989.038854079739 -0.013217819841 -989.042496933803 -0.003642854063 -989.052527498219 -0.010030564417 -989.053391279483 -0.000863781264 -989.053471464662 -0.000080185178 -989.053498958687 -0.000027494025 -989.053502053225 -0.000003094538 -989.053637516028 -0.000135462803 -989.053635429963 0.000002086065 -989.053637514017 -0.000002084054 -989.053634587055 0.000002926962 -989.053641394943 -0.000006807888 -989.053641609476 -0.000000214533 -989.053641614992 -0.000000005516 -989.053641615193 -0.000000000201 -989.053641615293 -0.000000000100 -989.053641615291 0.000000000002 -989.053641615 23 9.844777318622e+02 -5.311058893614e+03 1.836372222047e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 3.99D+03 5.34D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.18D+03 8.04D+00. 105 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 3.32D+00 1.51D-01. 105 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.89D-03 3.39D-03. 86 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 3.41D-07 6.12D-05. 21 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 3.08D-11 9.84D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 5.29D-15 9.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 530 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 530.667 1.543 216.852 2.706 -0.252 83.145 1254.335 -73.580 503.258 19.666 -0.812 129.769 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3087.200S 2018-03-25T22:03:35.000+02:00 -18.80647 -18.80008 -18.79944 -18.78969 -14.21183 -14.02840 -9.98491 -9.98330 -9.97934 -9.96896 -9.95818 -9.95467 -9.94924 -9.93838 -9.93805 -9.93652 -9.93309 -9.92823 -9.92111 -9.91076 -9.90260 -1.10850 -0.98298 -0.97872 -0.95160 -0.87376 -0.81927 -0.78399 -0.74396 -0.72882 -0.71350 -0.69058 -0.67444 -0.64817 -0.61276 -0.59102 -0.57997 -0.55382 -0.54560 -0.53342 -0.50595 -0.49444 -0.47469 -0.47276 -0.46627 -0.45505 -0.45059 -0.44225 -0.43531 -0.42374 -0.40987 -0.40497 -0.39926 -0.38956 -0.38300 -0.37162 -0.36545 -0.35632 -0.35192 -0.35062 -0.34957 -0.33622 -0.32740 -0.31450 -0.30895 -0.29235 -0.28176 -0.26980 -0.26252 -0.26203 -0.25304 -0.24519 -0.22699 -0.21363 -0.19578 -0.14408 -0.10806 -0.05461 -0.04631 -0.03301 -0.00206 0.03887 0.04716 0.06120 0.07535 0.08083 0.08317 0.09327 0.10560 0.10692 0.11141 0.12286 0.12934 0.13694 0.14296 0.14494 0.15275 0.15380 0.16798 0.17484 0.17504 0.17814 0.18044 0.18979 0.19602 0.20663 0.21848 0.22665 0.23081 0.23772 0.24222 0.25033 0.25786 0.26047 0.26600 0.26885 0.27638 0.28094 0.29159 0.29492 0.29903 0.29963 0.30935 0.31032 0.32414 0.32495 0.33524 0.33832 0.34935 0.35429 0.36045 0.36075 0.36886 0.37124 0.37582 0.38186 0.38855 0.38981 0.39788 0.39933 0.40603 0.41436 0.42239 0.43378 0.43516 0.44943 0.45330 0.46858 0.47717 0.48361 0.50321 0.50501 0.51606 0.52355 0.54623 0.55363 0.56193 0.58282 0.58760 0.59251 0.59460 0.60200 0.62242 0.63127 0.63525 0.64547 0.66600 0.69044 0.70246 0.71127 0.72290 0.72674 0.73606 0.74723 0.80830 0.80969 0.81675 0.83816 0.85121 0.86192 0.87887 0.89245 0.90841 0.91799 0.93016 0.93290 0.95127 0.96237 0.98124 0.99227 0.99471 1.01616 1.04888 1.06062 1.06565 1.07009 1.07806 1.09249 1.11421 1.13869 1.14767 1.16247 1.20124 1.22948 1.24900 1.27094 1.28685 1.34002 1.34895 1.38571 1.43856 1.45959 1.55058 1.56307 1.73089 1.74447 1.80550 22.23963 22.30772 22.48674 22.50673 22.52077 22.54956 22.55960 22.60667 22.61728 22.63081 22.65039 22.67692 22.70551 22.74948 22.76594 31.33936 31.54028 41.45167 41.52510 41.55059 41.55683 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O N N C 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 H H H -0.253401 -0.407893 -0.207556 -0.227833 -0.149541 0.020362 0.149414 0.321647 0.384033 0.165093 -0.490796 0.221643 -0.279961 -0.367795 -0.370353 -0.342569 -0.350389 -0.247354 -0.230263 -0.212234 -0.682510 0.277860 0.245556 0.249655 0.278288 0.260472 0.286304 0.214258 0.214186 0.240165 0.243298 0.210385 0.234631 0.234686 0.368512 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 O O O O N N C C C C C C C C C C C C C C C -0.253401 -0.039381 -0.207556 -0.227833 -0.149541 0.020362 0.149414 0.321647 0.384033 0.165093 -0.212936 0.221643 -0.034405 -0.118140 -0.092065 -0.082097 -0.064085 0.181089 0.009902 0.031064 -0.002809 0.00000 -7.00075258e-01 3.60968849e-01 -8.41532071e-03 5.30666960e+02 1.54259679e+00 2.16851557e+02 2.70613571e+00 -2.52181251e-01 8.31446285e+01 -7.9204 -5.4545 -0.0006 -0.0005 0.0007 3.9561 9.8664 22.4459 34.5251 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5544 22.4330 34.5227 44.5475 68.6156 100.0352 110.7532 126.8816 132.5608 168.1215 189.5063 214.1642 225.7596 244.9422 257.8236 285.8409 328.2647 340.1072 380.2408 381.9540 409.3946 431.9248 447.4435 486.7722 522.2100 535.1093 563.6591 602.7525 619.7038 624.9768 660.1696 662.5233 721.6512 724.0022 739.8522 758.5551 766.6553 783.7910 789.6738 815.3995 829.0828 856.6736 863.0244 870.5349 894.4326 932.1621 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