Gaussian 09 GINC-KIMIK2108 CBGUSER 000121150 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.1353999999999 0 1 AuxInfo=1/0/N:18,16,17,12,13,8,11,9,10,14,15,7,5,6,3,1,2,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2/rA:31OOOON2N2NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s5;;;s1s8;s2s9;s3s10;s8;s11s12;s4s5s8;s4s6s7;s1;s2;s3;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29186.inp" -scrdir="/scratch/" chk=000121150.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000121150 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 11 12 12 13 16 16 16 17 17 17 18 18 18 9 16 10 17 11 18 14 15 6 14 15 15 30 31 9 12 14 10 11 13 13 19 20 21 22 23 24 25 26 27 28 29 1.3651 1.4249 1.3637 1.4257 1.3622 1.4263 1.3564 1.3612 1.3824 1.3056 1.3125 1.3506 1.0147 1.0148 1.395 1.3949 1.4448 1.395 1.3949 1.3949 1.3948 1.0875 1.0844 1.0934 1.0951 1.0942 1.0945 1.0945 1.0934 1.0954 1.0953 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 14 6 5 15 15 30 9 9 12 1 1 8 2 2 9 3 3 10 8 8 13 11 11 12 4 4 5 4 4 6 1 1 1 21 21 22 2 2 2 24 24 25 3 3 3 27 27 28 1 2 3 4 5 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 16 17 18 15 14 15 30 31 31 12 14 14 8 10 10 9 11 11 10 13 13 13 19 19 12 20 20 5 8 8 6 7 7 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 116.9251 116.9736 117.0345 100.6473 105.5386 105.8926 121.8906 121.8765 116.2329 120.0021 120.9327 119.0652 120.6489 119.3579 119.993 120.0947 119.9093 119.996 120.6015 119.3898 120.0086 120.0064 121.6194 118.3722 119.994 124.0604 115.9455 114.3436 115.5757 130.0807 113.578 116.464 129.958 108.3823 112.3375 109.327 108.8461 108.5601 109.3121 110.633 110.6145 108.2417 110.0496 108.6271 108.6083 111.6304 111.6193 107.1037 112.4062 106.8468 106.8505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 9 9 9 17 17 10 10 10 18 18 11 11 11 15 15 14 14 14 6 6 5 5 30 30 31 31 12 12 14 14 9 9 14 14 9 9 12 12 1 1 8 8 2 2 9 9 3 3 10 10 8 8 19 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 9 9 16 16 16 10 10 17 17 17 11 11 18 18 18 14 14 15 15 6 14 14 15 15 15 15 15 15 9 9 9 9 12 12 12 12 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 8 10 21 22 23 9 11 24 25 26 10 13 27 28 29 5 8 6 7 15 4 8 4 7 4 6 4 6 1 10 1 10 13 19 13 19 4 5 4 5 2 11 2 11 3 13 3 13 12 20 12 20 11 20 11 20 -89.9985 89.8673 155.1139 34.812 -86.7221 90.0453 -90.0018 61.0023 -61.2081 179.9139 179.9968 0.1105 63.3424 -63.4008 179.9716 -0.0039 179.9972 -0.0177 -179.9571 -0.031 0.022 -179.9793 0.0311 179.9604 -179.9852 0.0872 -0.0815 179.9909 179.8593 -0.0057 -0.1449 179.99 0.0058 -179.4642 -179.99 0.54 -149.9922 30.0091 30.0036 -149.9951 0.0864 -179.8664 179.9532 0.0003 0.1664 -179.948 -179.8807 0.0049 179.8822 -0.2251 -0.0048 179.8879 -0.0006 -179.9017 179.4865 -0.4146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 186 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8068 LenP2D= 26441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.01D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00310 0.00349 0.00571 0.00984 0.01345 0.01591 0.02030 0.02147 0.02151 0.02157 0.02170 0.02178 0.02196 0.02267 0.02340 0.02351 0.02385 0.02480 0.02489 0.02531 0.02767 0.04252 0.10173 0.10320 0.10493 0.10694 0.10734 0.10933 0.12431 0.15433 0.15802 0.15879 0.15984 0.16000 0.16007 0.16011 0.16036 0.16071 0.16226 0.16628 0.17451 0.19959 0.22307 0.22744 0.24326 0.24492 0.24755 0.24967 0.25080 0.25205 0.25684 0.26173 0.27089 0.31083 0.32362 0.34090 0.34204 0.34253 0.34292 0.34306 0.34364 0.34411 0.34532 0.34682 0.35097 0.35507 0.37340 0.40151 0.41522 0.42265 0.42922 0.43988 0.44590 0.45185 0.45192 0.46075 0.46655 0.47789 0.48232 0.50593 0.50816 0.52168 0.54865 0.55356 0.56925 0.59080 0.62876 RFO step: Lambda=-9.72583727D-08. 1 2 0.00081279 0.00000057 0.00000051 0.00000009 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 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 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 2.63951 2.79783 2.65228 2.79655 2.64816 2.77142 2.74050 2.65768 2.73007 2.51748 2.53327 2.58300 1.91902 1.91770 2.70384 2.68064 2.75323 2.68277 2.69733 2.67599 2.65862 2.06703 2.06616 2.07896 2.08686 2.08762 2.08560 2.09018 2.07958 2.09126 2.09223 2.07804 2.03375 2.02510 2.05057 1.77726 1.88623 1.84217 2.06814 2.10898 2.10495 2.07180 2.11611 2.09517 2.09956 2.08167 2.09736 2.05441 2.13376 2.09361 2.01940 2.17345 2.09034 2.11859 2.07556 2.08894 2.09295 2.10742 2.08260 1.93630 2.04760 2.29798 1.98273 2.05504 2.24540 1.83362 1.91011 1.92295 1.91349 1.92676 1.95315 1.93033 1.92195 1.83473 1.93069 1.92512 1.91891 1.93847 1.94352 1.83285 1.91547 1.91602 1.91596 -1.82539 1.41883 -3.06250 1.16740 -0.98723 2.02958 -1.16895 1.08428 -1.05502 -3.12115 -3.09039 0.05252 1.03351 -1.10701 3.10357 -0.00949 -3.10268 0.00309 3.14090 -0.00974 0.01212 3.09614 0.00374 -3.13357 3.14137 -0.00466 0.05016 -3.09587 -2.97469 0.06334 0.18244 -3.06271 -0.03388 3.12256 3.09237 -0.03438 -2.75651 0.44561 0.40083 -2.68024 -0.20429 2.99288 3.03980 -0.04621 0.05805 -3.08480 3.14146 -0.00139 -3.11188 0.00711 0.03109 -3.13311 -0.01322 -3.13254 3.11341 -0.00591 -0.00002 0.00002 -0.00007 -0.00006 0.00002 0.00001 -0.00004 -0.00001 -0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00003 0.00009 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00008 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00006 -0.00003 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00013 -0.00005 -0.00013 0.00000 -0.00006 -0.00005 -0.00011 -0.00018 0.00007 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00009 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00009 0.00029 0.00010 0.00002 0.00003 -0.00001 -0.00001 0.00005 -0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00007 0.00004 -0.00011 0.00015 -0.00003 0.00008 -0.00005 -0.00003 -0.00002 0.00003 -0.00002 0.00006 0.00000 -0.00006 -0.00005 -0.00002 0.00007 0.00000 0.00004 -0.00005 0.00011 0.00002 0.00006 0.00000 -0.00014 -0.00005 0.00004 -0.00010 0.00000 0.00002 0.00004 -0.00001 0.00004 0.00001 0.00004 0.00000 -0.00004 -0.00005 0.00059 0.00076 0.00081 0.00074 0.00075 -0.00043 -0.00023 -0.00032 -0.00031 -0.00025 0.00011 -0.00002 -0.00009 -0.00013 -0.00010 -0.00023 -0.00026 0.00017 0.00015 -0.00011 0.00021 0.00025 -0.00005 -0.00003 0.00001 -0.00001 -0.00015 -0.00017 0.00006 -0.00012 -0.00011 -0.00029 0.00005 -0.00004 0.00022 0.00012 -0.00075 -0.00079 -0.00092 -0.00096 0.00010 -0.00010 0.00027 0.00007 -0.00028 -0.00015 -0.00008 0.00005 0.00002 0.00019 -0.00012 0.00005 0.00007 -0.00010 0.00017 -0.00001 -0.00001 0.00009 -0.00014 -0.00003 0.00007 0.00008 0.00001 0.00002 0.00005 -0.00005 -0.00007 0.00001 0.00000 0.00000 -0.00004 0.00004 0.00002 0.00009 -0.00009 0.00003 -0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00011 -0.00003 -0.00003 -0.00003 0.00001 0.00005 -0.00002 -0.00001 0.00000 0.00008 -0.00008 0.00010 -0.00013 0.00003 -0.00008 0.00013 -0.00005 0.00000 -0.00003 0.00003 -0.00003 0.00003 0.00000 0.00002 0.00001 -0.00003 0.00003 -0.00011 0.00007 0.00002 -0.00006 0.00004 -0.00006 -0.00002 -0.00001 -0.00003 0.00004 0.00007 0.00003 -0.00006 -0.00004 0.00006 0.00004 -0.00004 -0.00002 -0.00003 -0.00007 0.00010 0.00000 0.00001 0.00049 0.00045 -0.00063 -0.00055 -0.00062 0.00067 0.00076 -0.00031 -0.00037 -0.00027 -0.00004 -0.00008 0.00013 0.00004 0.00008 -0.00030 -0.00027 0.00046 0.00019 0.00022 0.00006 0.00002 -0.00044 -0.00013 0.00017 -0.00016 -0.00023 -0.00056 0.00000 0.00003 -0.00011 -0.00008 0.00007 0.00009 0.00018 0.00020 -0.00046 -0.00041 -0.00057 -0.00053 0.00000 -0.00010 -0.00005 -0.00014 0.00003 0.00007 0.00012 0.00016 -0.00003 -0.00008 -0.00007 -0.00013 -0.00005 0.00001 -0.00007 -0.00001 -0.00005 -0.00004 -0.00018 -0.00016 0.00007 0.00002 -0.00004 -0.00009 -0.00014 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00005 0.00002 0.00018 -0.00007 0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00009 0.00039 0.00008 -0.00002 0.00000 0.00000 0.00004 0.00003 -0.00005 -0.00002 0.00010 -0.00008 0.00012 -0.00019 0.00006 -0.00019 0.00028 -0.00008 0.00008 -0.00008 0.00000 -0.00004 0.00006 -0.00002 0.00008 0.00001 -0.00009 -0.00001 -0.00013 0.00014 0.00002 -0.00002 -0.00001 0.00005 0.00000 0.00005 -0.00002 -0.00010 0.00002 0.00007 -0.00015 -0.00003 0.00008 0.00008 -0.00005 0.00002 -0.00001 -0.00003 0.00010 -0.00004 -0.00004 0.00107 0.00121 0.00018 0.00019 0.00012 0.00024 0.00053 -0.00063 -0.00067 -0.00052 0.00007 -0.00011 0.00004 -0.00009 -0.00002 -0.00054 -0.00054 0.00063 0.00033 0.00012 0.00028 0.00027 -0.00049 -0.00015 0.00017 -0.00017 -0.00038 -0.00073 0.00005 -0.00010 -0.00022 -0.00037 0.00012 0.00005 0.00039 0.00032 -0.00121 -0.00120 -0.00149 -0.00148 0.00010 -0.00020 0.00023 -0.00007 -0.00025 -0.00008 0.00005 0.00021 -0.00001 0.00011 -0.00019 -0.00007 0.00002 -0.00009 0.00010 -0.00002 2.63946 2.79778 2.65209 2.79640 2.64823 2.77143 2.74046 2.65759 2.72993 2.51750 2.53325 2.58298 1.91902 1.91770 2.70380 2.68069 2.75325 2.68295 2.69726 2.67604 2.65859 2.06702 2.06616 2.07897 2.08687 2.08763 2.08560 2.09019 2.07957 2.09125 2.09221 2.07806 2.03384 2.02550 2.05064 1.77725 1.88623 1.84218 2.06818 2.10901 2.10491 2.07178 2.11621 2.09510 2.09967 2.08148 2.09743 2.05422 2.13404 2.09353 2.01947 2.17337 2.09034 2.11855 2.07563 2.08892 2.09303 2.10743 2.08251 1.93629 2.04747 2.29813 1.98276 2.05502 2.24540 1.83367 1.91011 1.92300 1.91347 1.92666 1.95317 1.93040 1.92179 1.83470 1.93077 1.92520 1.91886 1.93849 1.94351 1.83281 1.91557 1.91599 1.91592 -1.82432 1.42004 -3.06232 1.16759 -0.98711 2.02982 -1.16843 1.08365 -1.05570 -3.12166 -3.09032 0.05242 1.03355 -1.10710 3.10356 -0.01003 -3.10322 0.00372 3.14123 -0.00963 0.01240 3.09641 0.00325 -3.13372 3.14155 -0.00483 0.04978 -3.09660 -2.97464 0.06325 0.18222 -3.06308 -0.03376 3.12261 3.09276 -0.03406 -2.75772 0.44441 0.39934 -2.68172 -0.20419 2.99268 3.04003 -0.04628 0.05781 -3.08488 3.14151 -0.00118 -3.11189 0.00722 0.03090 -3.13318 -0.01320 -3.13263 3.11351 -0.00593 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000019 0.003819 0.000813 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.292594e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 11 12 12 13 16 16 16 17 17 17 18 18 18 9 16 10 17 11 18 14 15 6 14 15 15 30 31 9 12 14 10 11 13 13 19 20 21 22 23 24 25 26 27 28 29 1.3968 1.4805 1.4035 1.4799 1.4013 1.4666 1.4502 1.4064 1.4447 1.3322 1.3405 1.3669 1.0155 1.0148 1.4308 1.4185 1.4569 1.4197 1.4274 1.4161 1.4069 1.0938 1.0934 1.1001 1.1043 1.1047 1.1037 1.1061 1.1005 1.1066 1.1072 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 10 11 14 6 5 15 15 30 9 9 12 1 1 8 2 2 9 3 3 10 8 8 13 11 11 12 4 4 5 4 4 6 1 1 1 21 21 22 2 2 2 24 24 25 3 3 3 27 27 28 1 2 3 4 5 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 16 17 18 15 14 15 30 31 31 12 14 14 8 10 10 9 11 11 10 13 13 13 19 19 12 20 20 5 8 8 6 7 7 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 116.5254 116.0298 117.4889 101.8297 108.0728 105.5488 118.4958 120.8354 120.605 118.7052 121.2442 120.0446 120.2959 119.2712 120.17 117.709 122.2557 119.9551 115.7029 124.5296 119.7674 121.3861 118.9211 119.6873 119.9174 120.7461 119.324 110.9421 117.3186 131.6647 113.6023 117.7452 128.652 105.0587 109.441 110.1767 109.635 110.3952 111.9072 110.5999 110.1194 105.1225 110.6202 110.301 109.9453 111.0662 111.3557 105.0145 109.7485 109.7801 109.7763 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 9 9 9 17 17 10 10 10 18 18 11 11 11 15 15 14 14 14 6 6 5 5 30 30 31 31 12 12 14 14 9 9 14 14 9 9 12 12 1 1 8 8 2 2 9 9 3 3 10 10 8 8 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 9 9 16 16 16 10 10 17 17 17 11 11 18 18 18 14 14 15 15 6 14 14 15 15 15 15 15 15 9 9 9 9 12 12 12 12 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 8 10 21 22 23 9 11 24 25 26 10 13 27 28 29 5 8 6 7 15 4 8 4 7 4 6 4 6 1 10 1 10 13 19 13 19 4 5 4 5 2 11 2 11 3 13 3 13 12 20 12 20 11 20 11 -104.5871 81.2932 -175.4685 66.8873 -56.5643 116.2864 -66.9759 62.1247 -60.4482 -178.8285 -177.0665 3.0094 59.2157 -63.427 177.8217 -0.5439 -177.7704 0.1769 179.9601 -0.5583 0.6947 177.3956 0.2141 -179.5401 179.9873 -0.2672 2.8742 -177.3803 -170.4373 3.6293 10.453 -175.4804 -1.9413 178.9096 177.1795 -1.9696 -157.9364 25.5318 22.9657 -153.5662 -11.7048 171.4793 174.168 -2.6479 3.3261 -176.7459 179.9925 -0.0795 -178.2976 0.4074 1.7812 -179.5138 -0.7576 -179.4811 178.3851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.1353999999999 AuxInfo=1/0/N:18,16,17,12,13,8,11,9,10,14,15,7,5,6,3,1,2,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2/rA:31OOOON2N2NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s5;;;s1s8;s2s9;s3s10;s8;s11s12;s4s5s8;s4s6s7;s1;s2;s3;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.748079 0.000000 4.777539 2.768374 0.000000 4.089835 5.951714 6.287719 0.000000 2.851266 5.333307 6.525263 2.237021 0.000000 4.146768 6.660667 7.710237 2.237107 1.382447 0.000000 5.973185 8.151396 8.583509 2.305556 3.484019 2.413245 0.000000 2.398087 3.661884 4.151911 2.370482 2.494203 3.568338 4.639319 0.000000 1.365086 2.390281 3.664489 3.607247 3.061751 4.345012 5.784042 1.394954 0.000000 2.382608 1.363655 2.395030 4.745440 4.436372 5.715900 7.006868 2.416111 1.395029 0.000000 3.657407 2.387974 1.362218 4.962991 5.180055 6.349397 7.266513 2.789746 2.416138 1.394943 0.000000 3.667529 4.153482 3.654734 2.780849 3.657031 4.514228 5.023164 1.394928 2.416133 2.789828 2.415894 0.000000 4.155025 3.660424 2.380405 4.152006 4.866213 5.845442 6.393072 2.416080 2.789998 2.416168 1.394886 1.394832 0.000000 2.834255 4.861150 5.596492 1.356378 1.305590 2.140736 3.370875 1.444792 2.470889 3.745330 4.234410 2.447736 3.730010 0.000000 4.667184 6.909433 7.539329 1.361182 2.151161 1.312486 1.350632 3.457563 4.528489 5.804935 6.191295 4.073308 5.457146 2.091607 0.000000 1.424873 3.364880 5.491993 4.791204 3.032875 4.335069 6.485174 3.234225 2.378083 3.216218 4.453829 4.466831 4.964008 3.444270 5.140171 0.000000 3.371175 1.425668 3.388793 6.550607 6.065513 7.305602 8.671814 4.463100 3.227493 2.378174 3.224631 4.965983 4.461091 5.577274 7.497666 4.235756 0.000000 6.021366 4.193021 1.426275 6.829493 7.413122 8.490409 9.056371 4.957891 4.792865 3.675332 2.378256 4.089992 2.695601 6.358980 8.145219 6.739780 4.734923 0.000000 4.565280 5.240594 4.516010 2.519084 3.917319 4.480305 4.517956 2.172352 3.412288 3.876991 3.390193 1.087501 2.137721 2.688164 3.791683 5.298159 6.025208 4.688000 0.000000 5.237506 4.575921 2.686284 4.747343 5.743793 6.607361 6.860626 3.369681 3.872460 3.424331 2.194548 2.108337 1.084420 4.555742 6.072944 6.016280 5.313178 2.392239 2.386141 0.000000 2.051462 4.276488 6.531318 5.099805 3.082317 4.187389 6.481431 3.965310 3.248247 4.202849 5.472437 5.292194 5.926202 3.827166 5.181880 1.093428 4.944197 7.790603 6.039870 6.983813 0.000000 2.101332 3.868696 5.546691 4.468245 2.712498 4.001348 6.132903 3.026744 2.555535 3.444569 4.452921 4.138183 4.739065 3.139986 4.794875 1.095103 4.949041 6.660653 4.850134 5.721468 1.780009 0.000000 2.063894 2.987134 5.322930 5.767486 4.111455 5.425178 7.552829 3.953007 2.861587 3.243602 4.504454 5.039317 5.265680 4.415650 6.204655 1.094242 3.899269 6.637896 5.960845 6.297073 1.776126 1.785836 0.000000 4.147609 2.080881 2.956938 6.776106 6.636333 7.822581 8.934077 4.746202 3.711299 2.687647 3.070390 4.972878 4.263892 5.961001 7.841964 5.137302 1.094470 4.138441 5.978475 4.957385 5.896355 5.748650 4.877213 0.000000 2.943135 2.080673 4.164272 6.110885 5.577980 6.732453 8.094876 4.268852 3.074752 2.688836 3.711464 4.976727 4.748109 5.176214 6.951335 3.982992 1.094493 5.476883 5.991937 5.671787 4.512942 4.814813 3.846074 1.793637 0.000000 4.062316 2.050375 4.080519 7.549295 6.872049 8.137964 9.639485 5.437703 4.129310 3.282493 4.125162 5.984107 5.434585 6.509145 8.434747 4.684873 1.093425 5.411369 7.056765 6.258533 5.311576 5.471150 4.129413 1.777056 1.776866 0.000000 6.280277 4.691507 2.094272 6.788243 7.375859 8.420653 8.965102 5.005300 5.012421 4.036866 2.720141 4.019358 2.707169 6.342290 8.073462 6.839762 5.471952 1.095399 4.480406 2.213185 7.912308 6.587158 6.771115 5.020983 6.195872 6.148421 0.000000 6.280488 4.692578 2.094047 6.620094 7.496526 8.464441 8.768992 5.003982 5.011742 4.036903 2.720334 4.017862 2.706258 6.340604 7.972304 7.170425 5.032973 1.095283 4.482040 2.213556 8.173804 7.123271 7.194147 4.304598 5.630819 5.814099 1.820488 0.000000 6.814017 4.671180 2.037667 7.903353 8.409355 9.525355 10.139304 5.972128 5.667574 4.432045 3.273015 5.170572 3.776056 7.392745 9.215147 7.488775 5.074695 1.095054 5.782784 3.469278 8.543766 7.469660 7.258162 4.394705 5.934130 5.577733 1.759067 1.759015 0.000000 6.633260 8.960039 9.533728 3.247072 4.013870 2.733448 1.014736 5.514097 6.589794 7.865434 8.202488 5.985333 7.366250 4.165676 2.074126 7.027952 9.474083 10.041672 5.496525 7.852433 6.888540 6.674951 8.115482 9.794509 8.848677 10.406684 9.936098 9.774873 11.124084 0.000000 6.472840 8.424008 8.563211 2.518522 4.199333 3.307331 1.014780 4.872615 6.104912 7.215075 7.301658 5.000234 6.307766 3.798163 2.074024 7.116290 8.900818 8.896259 4.347994 6.638053 7.218450 6.766137 8.152222 9.042023 8.362221 9.916513 8.807847 8.504862 9.978240 1.723309 0.000000 0.7815499 0.2564586 0.2050420 -14.01583 -14.00744 -10.02559 -9.98080 -9.96627 -9.95803 -9.95339 -9.95278 -9.92895 -9.91631 -9.91602 -9.90897 -9.90338 -1.10707 -1.00165 -0.97834 -0.95803 -0.92505 -0.87742 -0.79628 -0.75548 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13214 0.85961 0.92898 0.88915 1.34495 1.03505 1.11139 0.44169 0.19152 0.32400 1.13215 0.85960 0.93020 0.88834 1.23250 1.17825 1.07835 0.35319 0.32912 0.27776 1.13221 0.85946 0.93977 0.88166 1.07666 1.09089 1.30465 0.24955 0.21998 0.46279 1.13231 0.85927 0.95848 0.86613 1.03536 1.20485 1.23192 0.15468 0.35304 0.42427 1.15996 0.82994 0.90784 0.80935 0.84708 1.09022 0.93114 -0.02348 0.24295 0.27266 1.15987 0.83017 0.89900 0.77383 0.97353 0.97720 0.94405 0.13994 0.16335 0.27203 1.15895 0.83150 0.81568 0.69636 0.97736 1.01923 1.19045 0.19204 0.23747 0.48172 1.17418 0.81381 0.75108 0.39957 0.89529 0.93936 0.84325 -0.06974 -0.24200 0.21895 1.17432 0.81375 0.76690 0.30780 0.93851 0.81523 0.82834 0.07946 -0.01546 0.20178 1.17425 0.81383 0.76179 0.29646 0.89036 0.84248 0.87322 0.04499 -0.00094 0.20975 1.17434 0.81384 0.77594 0.27189 0.78352 0.96767 0.83255 0.00423 -0.06903 0.19478 1.17432 0.81393 0.74675 0.57806 0.93816 0.93108 0.76798 0.13328 0.09870 0.23163 1.17424 0.81404 0.74384 0.53189 0.92517 0.93281 0.81299 0.02614 0.12991 0.28753 1.17429 0.81369 0.78718 0.28571 0.92875 0.80100 0.86360 -0.05172 0.14633 0.19798 1.17432 0.81409 0.79793 0.14322 0.78959 0.89222 0.88605 0.09190 0.11627 0.15561 1.17430 0.81428 0.75006 0.66235 0.97945 0.90220 0.77653 0.18707 0.16817 0.11052 1.17430 0.81432 0.74824 0.67151 0.95971 0.96186 0.73937 0.18512 0.19271 0.08460 1.17427 0.81428 0.74890 0.67960 0.96162 0.73515 0.97192 0.22916 0.06762 0.17969 0.51812 0.23150 0.51929 0.22861 0.51657 0.24222 0.51616 0.25759 0.51905 0.25748 0.51867 0.25987 0.51731 0.24866 0.51754 0.25146 0.51623 0.25807 0.51666 0.26124 0.51613 0.23042 0.48596 0.16669 0.48822 0.17342 -0.0625 -6.1045 -1.6710 6.3294 -84.8344 -91.3614 -102.8645 -9.1292 -3.7300 -0.0025 8.1857 1.6587 -9.8444 -9.1292 -3.7300 -0.0025 105.6564 -24.3633 -0.9562 -14.7695 -118.1368 -56.7080 -1.2125 5.3707 0.8302 22.1777 -3783.3243 -1431.4368 -320.2991 -284.1886 -190.3032 -13.1348 20.6363 -4.0666 -1.7128 -846.4568 -827.7581 -300.2270 -0.5278 -26.0005 -26.8917 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 0 238.1353999999999 AuxInfo=1/0/N:18,16,17,12,13,8,11,9,10,14,15,7,5,6,3,1,2,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2/rA:31OOOON2N2NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s5;;;s1s8;s2s9;s3s10;s8;s11s12;s4s5s8;s4s6s7;s1;s2;s3;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.766719 0.000000 4.821357 2.786132 0.000000 4.265529 6.171882 6.522626 0.000000 2.955500 5.393823 6.646513 2.293230 0.000000 4.325341 6.815314 7.915991 2.298848 1.444688 0.000000 6.200309 8.425405 8.891499 2.374043 3.565425 2.440144 0.000000 2.452455 3.731478 4.250565 2.482978 2.545188 3.689710 4.808733 0.000000 1.396768 2.416254 3.707172 3.779456 3.131313 4.499424 6.009475 1.430810 0.000000 2.430118 1.403525 2.395029 4.938395 4.523086 5.886852 7.259985 2.470696 1.419659 0.000000 3.730994 2.479035 1.401346 5.138396 5.284780 6.526758 7.509673 2.852022 2.465040 1.427365 0.000000 3.727731 4.227857 3.756905 2.877296 3.742495 4.656573 5.198161 1.418535 2.451358 2.826744 2.443739 0.000000 4.228092 3.758251 2.493731 4.275709 4.965446 6.003171 6.591024 2.463799 2.839283 2.459606 1.416074 1.406882 0.000000 2.900013 4.927490 5.705852 1.450211 1.332192 2.248550 3.519649 1.456948 2.516435 3.809996 4.307703 2.490875 3.789095 0.000000 4.867605 7.129767 7.790591 1.406385 2.218666 1.340547 1.366862 3.595254 4.717410 6.014375 6.392158 4.214285 5.618562 2.217490 0.000000 1.480546 3.163293 5.503014 5.128136 3.314667 4.667826 6.855343 3.439837 2.447462 3.219602 4.552221 4.698814 5.155405 3.688054 5.495470 0.000000 3.717804 1.479873 3.021973 7.092283 6.498544 7.870980 9.349228 4.743369 3.491272 2.445992 3.145228 5.107371 4.465454 5.958221 8.104893 4.311740 0.000000 6.143564 4.250333 1.466570 7.158554 7.633446 8.797023 9.470462 5.148740 4.915454 3.736907 2.451905 4.289986 2.884815 6.570117 8.496522 6.855405 4.385785 0.000000 4.611594 5.321163 4.653782 2.515558 3.970250 4.573362 4.621217 2.170128 3.440354 3.920522 3.433594 1.093828 2.167970 2.694417 3.860586 5.555008 6.179014 4.942584 0.000000 5.320290 4.659052 2.777695 4.896474 5.880037 6.801793 7.094373 3.445619 3.932510 3.456718 2.187186 2.163666 1.093363 4.653292 6.266961 6.231452 5.228143 2.573002 2.484098 0.000000 2.061230 3.851904 6.389566 5.739604 3.777965 4.977489 7.253116 4.302377 3.324207 4.098140 5.487213 5.628207 6.125432 4.358557 5.932537 1.100137 4.762271 7.785858 6.456462 7.213509 0.000000 2.121297 3.952188 5.962991 4.714626 2.721550 4.004785 6.267769 3.363664 2.781148 3.739490 4.904041 4.620406 5.267617 3.315966 4.924458 1.104316 5.232143 7.207687 5.331573 6.305454 1.801747 0.000000 2.130893 2.580803 5.020139 5.892250 4.247400 5.640463 7.762342 3.895667 2.717731 2.991050 4.296622 4.955142 5.128219 4.444537 6.395620 1.104720 3.801234 6.395586 5.901959 6.160325 1.810466 1.830374 0.000000 4.538643 2.134801 2.377314 7.436441 7.129625 8.477917 9.758962 5.086549 4.018815 2.758666 2.925668 5.147101 4.244127 6.423056 8.568500 5.214374 1.103654 3.564174 6.174542 4.811395 5.770269 6.045018 4.676574 0.000000 3.499076 2.130613 3.665829 6.796292 6.270727 7.566444 8.969880 4.642634 3.452893 2.740257 3.527611 5.113237 4.659539 5.736070 7.769153 4.347983 1.106076 4.976173 6.139336 5.464052 4.650245 5.313641 4.095053 1.816939 0.000000 4.277108 2.061741 3.844674 7.993059 7.167609 8.564407 10.204125 5.635281 4.292801 3.328112 4.108130 6.098047 5.471752 6.777397 8.923110 4.572588 1.100467 5.168597 7.183241 6.230311 4.870940 5.556718 3.912361 1.808826 1.806893 0.000000 6.409283 4.725178 2.131255 7.036088 7.559677 8.668982 9.280243 5.158274 5.111238 4.076718 2.757492 4.184942 2.859056 6.507367 8.344555 7.003709 5.144738 1.106649 4.705923 2.377860 8.010047 7.195425 6.551320 4.446026 5.779938 5.903812 0.000000 6.426140 4.804241 2.135232 7.015837 7.775327 8.843532 9.275357 5.233411 5.172449 4.130197 2.791946 4.238528 2.881795 6.608948 8.401214 7.329125 4.786587 1.107160 4.758750 2.359481 8.226383 7.688590 7.002133 3.938127 5.163551 5.675228 1.810656 0.000000 6.868695 4.654600 2.048327 8.220644 8.580689 9.792858 10.547166 6.128551 5.737216 4.441905 3.326254 5.356188 3.956565 7.568680 9.546877 7.491943 4.575533 1.099649 6.038679 3.666916 8.378780 7.921296 6.912170 3.625008 5.273577 5.188311 1.804867 1.805244 0.000000 6.804544 9.170508 9.799355 3.293618 4.038574 2.693079 1.015503 5.642435 6.762686 8.068002 8.407456 6.137975 7.540071 4.270983 2.055243 7.330199 10.120959 10.423759 5.597288 8.073140 7.626719 6.682370 8.285845 10.593469 9.725869 10.928275 10.221972 10.260133 11.494064 0.000000 6.692407 8.728001 8.903744 2.569556 4.272481 3.331622 1.014804 5.042816 6.336785 7.483817 7.560462 5.176845 6.514554 3.936695 2.078490 7.482325 9.579580 9.348041 4.448202 6.882709 7.945312 6.956888 8.337293 9.888418 9.188694 10.498768 9.152197 9.051175 10.438903 1.763632 0.000000 0.7908964 0.2370236 0.1890614 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= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 7977 LenP2D= 25994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.45D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -890.647452578407 -890.693041760888 -0.045589182480 -890.832256048532 -0.139214287644 -890.835307701232 -0.003051652701 -890.888370688779 -0.053062987547 -890.890716530072 -0.002345841292 -890.890869218252 -0.000152688181 -890.890903494168 -0.000034275915 -890.890907996550 -0.000004502382 -890.890920113924 -0.000012117374 -890.890920183223 -0.000000069299 -890.890920299960 -0.000000116736 -890.890920381218 -0.000000081258 -890.890920386831 -0.000000005614 -890.890920387617 -0.000000000785 -890.890920387671 -0.000000000055 -890.890920387684 -0.000000000013 -890.890920388 17 8.885578444823e+02 -4.782580303595e+03 1.654117242421e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886753. IVT= 148804 IEndB= 148804 NGot= 2818572288 MDV= 2591120304 LenX= 2591120304 LenY= 2591077427 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.46077055e-02 -2.40168330e+00 -6.57427385e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005011890 0.008563452 -0.030026323 -0.014033170 0.020881059 0.027006855 -0.025762394 0.024281602 -0.004112962 0.005171727 -0.035688908 -0.014436332 -0.013381931 0.026210658 0.013267736 0.044524116 0.018586260 0.004728190 0.022478960 -0.014849419 -0.007665453 0.019647110 -0.003970709 0.003975145 -0.004661196 -0.000605510 0.007306873 -0.002907038 -0.000503507 -0.006001964 0.004813750 -0.024498581 0.001669587 -0.006114857 -0.010087541 -0.000551864 0.020880538 -0.012599571 0.002139664 -0.072050199 0.012790402 0.008544326 0.040872204 -0.014348749 -0.009264858 -0.000377835 0.016374899 0.018616047 -0.004645009 0.004738664 -0.016605625 -0.018476182 -0.010122003 0.001096306 0.005476836 -0.000788186 -0.000353683 -0.006312989 -0.002662523 0.000540810 0.004898947 0.000897090 -0.002562565 0.004177095 -0.003612933 0.003563462 -0.008708651 0.003289857 0.003620804 -0.003991900 -0.006553050 -0.005544023 0.006618116 0.002009542 -0.005913665 -0.003093955 0.003674958 0.003312121 0.005692881 -0.005436728 0.004352045 0.005918641 -0.006618984 -0.003047685 -0.004943811 0.004510066 -0.000441631 -0.001788690 0.006167342 0.002730788 -0.004933005 -0.000028946 0.000057875 0.072050199 0.014932311 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -890.923280275364 -890.923325519996 -0.000045244632 -890.923325680041 -0.000000160045 -890.923326184055 -0.000000504014 -890.923326364828 -0.000000180773 -890.923326368352 -0.000000003524 -890.923326370285 -0.000000001932 -890.923326370446 -0.000000000162 -890.923326370459 -0.000000000013 -890.923326370441 0.000000000018 -890.923326370 10 8.869505977838e+02 -4.712938870289e+03 1.620540482719e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886753. IVT= 148804 IEndB= 148804 NGot= 2818572288 MDV= 2591120304 LenX= 2591120304 LenY= 2591077427 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.838608 -18.804783 -18.775745 -18.763320 -14.041114 -14.020611 -14.011964 -10.027958 -9.987918 -9.974351 -9.964311 -9.960609 -9.960344 -9.933295 -9.928126 -9.919007 -9.916074 -9.914230 -1.050185 -0.982750 -0.955588 -0.935035 -0.888153 -0.870539 -0.786057 -0.748053 -0.698275 -0.685166 -0.654874 -0.629057 -0.605727 -0.591709 -0.576444 -0.539774 -0.534067 -0.493988 -0.485072 -0.481590 -0.456824 -0.452583 -0.431798 -0.426060 -0.424107 -0.419265 -0.401756 -0.394583 -0.388584 -0.378533 -0.377086 -0.371659 -0.357429 -0.350002 -0.340958 -0.317542 -0.301755 -0.292173 -0.286248 -0.282988 -0.273835 -0.251837 -0.227195 -0.222061 -0.217758 -0.210659 -0.195235 -0.182164 -0.065732 -0.038929 -0.004502 0.016717 0.018576 0.032155 0.053165 0.065327 0.073519 0.082235 0.089345 0.098503 0.110273 0.120618 0.131620 0.144462 0.146535 0.153716 0.159381 0.166949 0.167971 0.173718 0.178142 0.185595 0.195624 0.200821 0.202970 0.210838 0.219623 0.231263 0.238249 0.240380 0.251622 0.259043 0.262814 0.268736 0.282289 0.288925 0.292987 0.293636 0.303630 0.312527 0.315652 0.326071 0.329964 0.345352 0.349101 0.354895 0.360255 0.383275 0.388057 0.398398 0.406763 0.411440 0.420107 0.423501 0.431793 0.437090 0.439266 0.464120 0.479977 0.483684 0.499583 0.515253 0.524862 0.535635 0.544566 0.556601 0.560154 0.585430 0.594128 0.604422 0.632675 0.640385 0.667154 0.686850 0.696783 0.717366 0.744245 0.747549 0.770232 0.788891 0.790413 0.799671 0.810399 0.863285 0.871189 0.881681 0.895706 0.906587 0.912059 0.920365 0.927235 0.959506 0.975171 0.991257 1.010187 1.029791 1.041703 1.053853 1.061960 1.079024 1.092664 1.104255 1.133403 1.142876 1.144608 1.165898 1.177843 1.208170 1.212947 1.221418 1.237130 1.291247 1.296110 1.393195 1.430534 1.481109 1.709208 1.738670 1.755462 1.793912 22.264442 22.408583 22.504499 22.531378 22.536940 22.551822 22.570999 22.618797 22.690339 22.715903 22.788996 31.432111 31.480444 31.533633 41.490402 41.544687 41.565364 41.581002 29.115380 29.116386 29.117348 29.117137 22.046678 22.046792 22.047964 15.955966 15.953043 15.955757 15.955221 15.958203 15.954711 15.958606 15.953085 15.958497 15.954355 15.954172 2.290447 2.498756 2.486466 2.615312 2.345061 1.992404 1.654345 2.019625 1.821906 1.753379 1.665721 1.646593 1.634416 1.869747 1.750311 1.651155 1.705621 1.515903 1.840119 1.627187 1.737025 1.621272 1.589114 1.477833 1.265720 1.626028 1.256048 1.467449 1.817513 1.375324 1.434788 1.316984 1.310852 1.488335 1.218141 1.437138 2.047111 1.773338 1.971249 2.004404 1.660248 1.961358 2.165047 1.733252 2.169986 2.228899 2.010843 1.806225 1.906841 1.627093 2.161334 2.101548 2.053690 1.779471 1.933316 2.063258 1.990101 1.273885 1.945636 1.979309 1.773368 1.706890 1.335515 1.372362 1.554691 1.844672 1.252553 2.071026 1.751450 1.128625 1.282932 1.705963 1.385478 1.519453 1.640785 1.222607 1.183663 1.964175 1.884014 1.594951 2.002042 1.148166 1.255305 1.394973 1.981083 1.957802 1.397799 1.447451 1.690879 1.811526 2.117165 1.863769 2.038780 2.148874 1.741775 2.135314 1.851285 1.990295 1.839424 1.723979 2.204309 1.848314 2.338822 2.002617 2.068854 2.276448 2.238519 2.002638 2.057073 2.195415 2.679317 2.328888 2.023931 2.372820 1.824738 2.114962 1.922186 2.903746 2.359428 2.322002 2.268838 1.875350 2.346206 2.196126 2.385641 2.506491 2.612106 2.558718 2.692810 2.571897 2.668824 2.562912 2.559950 2.790121 2.568227 2.656565 2.629133 2.979187 3.077040 2.832073 2.705487 2.876385 2.842835 2.663892 2.859759 2.564540 2.680226 2.640776 2.729305 2.843143 2.795827 2.827280 2.633860 2.792628 2.877884 2.679519 2.884005 2.966948 2.701511 3.059618 3.094519 3.730182 2.837218 3.596134 3.066410 4.012223 5.389847 5.419194 5.400599 5.439619 57.409403 57.400419 57.390537 57.392800 57.405615 57.396513 57.406305 57.405670 57.393954 57.399011 57.383445 80.074119 80.086058 80.050061 105.845244 105.842169 105.841532 105.841412 8.869505977838D+02 PT5281.500S 2017-08-28T04:29:19.000+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 O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.258491 -0.259466 -0.217616 -0.220291 -0.067659 -0.132972 -0.600744 0.276262 0.089376 0.093793 0.250263 -0.413884 -0.378547 0.053189 0.138807 -0.524935 -0.531742 -0.562206 0.250386 0.252105 0.241204 0.226254 0.223472 0.221459 0.234029 0.230996 0.225703 0.222093 0.253452 0.347346 0.338364 0.00000 -14.02061 -14.01196 -10.02796 -9.98792 -9.97435 -9.96431 -9.96061 -9.96034 -9.93330 -9.92813 -9.91901 -9.91607 -9.91423 -1.05019 -0.98275 -0.95559 -0.93503 -0.88815 -0.87054 -0.78606 -0.74805 -0.69828 -0.68517 -0.65487 -0.62906 -0.60573 -0.59171 -0.57644 -0.53977 -0.53407 -0.49399 -0.48507 -0.48159 -0.45682 -0.45258 -0.43180 -0.42606 -0.42411 -0.41926 -0.40176 -0.39458 -0.38858 -0.37853 -0.37709 -0.37166 -0.35743 -0.35000 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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 29 H 1S 2S 30 H 1S 2S 31 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13230 0.85945 0.93972 0.90775 1.34316 0.99029 1.10337 0.44613 0.18807 0.36084 1.13232 0.85943 0.94035 0.91348 1.15610 1.14789 1.12632 0.30275 0.34838 0.35799 1.13232 0.85936 0.94417 0.90431 1.02988 1.09414 1.30626 0.24622 0.27007 0.47730 1.13244 0.85921 0.95944 0.89751 0.99374 1.17966 1.23593 0.18666 0.38232 0.45514 1.16010 0.82988 0.91302 0.83011 0.82331 1.08066 0.90849 0.00855 0.26540 0.28670 1.16006 0.83003 0.90985 0.80404 0.92172 0.95690 0.94891 0.15731 0.16353 0.30091 1.15898 0.83148 0.81583 0.70820 0.96665 1.01550 1.19306 0.19008 0.23585 0.48837 1.17425 0.81389 0.74853 0.44515 0.87733 0.92577 0.83795 -0.08508 -0.25804 0.23093 1.17441 0.81381 0.76422 0.37243 0.91707 0.80398 0.81513 0.09615 -0.04157 0.19624 1.17435 0.81389 0.75881 0.35955 0.87878 0.82229 0.85740 0.00249 0.02423 0.23038 1.17444 0.81391 0.77320 0.32062 0.76241 0.95155 0.82353 -0.02031 -0.06098 0.21056 1.17436 0.81399 0.74777 0.58006 0.92773 0.92433 0.76436 0.10664 0.10385 0.23850 1.17429 0.81410 0.74294 0.54041 0.91263 0.92238 0.81174 0.02514 0.12216 0.28658 1.17450 0.81373 0.78709 0.35708 0.90160 0.76007 0.85049 -0.07085 0.14091 0.20427 1.17445 0.81416 0.79879 0.16938 0.77780 0.87717 0.85654 0.06971 0.09977 0.17416 1.17439 0.81429 0.74973 0.69192 0.98206 0.84433 0.79616 0.18085 0.14888 0.13172 1.17438 0.81431 0.74813 0.69122 0.86169 0.97327 0.78951 0.14720 0.20032 0.11845 1.17435 0.81430 0.74870 0.68857 0.92907 0.74015 0.96495 0.20703 0.08228 0.18567 0.51375 0.23353 0.51505 0.24264 0.51456 0.25894 0.51000 0.24245 0.51109 0.25306 0.51025 0.24344 0.51232 0.26354 0.51432 0.25586 0.51122 0.26084 0.51169 0.26635 0.51277 0.24042 0.48494 0.16663 0.48666 0.17169 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 O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.271079 -0.285008 -0.264047 -0.282042 -0.106222 -0.153265 -0.604017 0.289329 0.088129 0.077832 0.251059 -0.381575 -0.352368 0.081105 0.188049 -0.514333 -0.518484 -0.535068 0.252716 0.242318 0.226499 0.247556 0.235854 0.246309 0.224139 0.229828 0.227937 0.221965 0.246805 0.348436 0.341643 0.00000 -5.75150684e-01 -2.32254082e+00 -5.15815052e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4619 -5.9033 -1.3111 6.2213 -76.2558 -90.3959 -106.0733 -10.9072 -2.4635 0.6608 14.6525 0.5125 -15.1650 -10.9072 -2.4635 0.6608 70.2472 -12.5733 2.8560 -18.9807 -125.2901 -48.8168 -9.6632 6.4644 2.0187 18.0419 -3867.9027 -1451.4126 -247.0540 -315.2455 -185.5625 41.3749 13.1248 -49.3789 -18.4331 -906.3225 -930.6363 -310.1073 -10.8578 -41.5636 7.9728 0 -890.9233264 3.675E-9 3.526E-5 10.8937849,0.3810004,-11.2747853,-8.1092379,-1.8315413,0.4912545 C01 [X(C11H13N3O4)] -0.5751507 -2.3225408 -0.5158151 @ -0.000016160 -0.000027116 -0.000012212 0.000044143 -0.000059857 -0.000109652 -0.000009158 -0.000015919 0.000009234 -0.000028500 -0.000014445 0.000045641 -0.000005003 -0.000017383 0.000011430 -0.000010553 -0.000042104 -0.000006372 -0.000020928 0.000023407 -0.000005685 -0.000058441 0.000048148 -0.000017825 0.000114966 -0.000016907 0.000004326 -0.000180095 0.000022851 0.000061967 0.000037075 0.000069862 -0.000027958 0.000020560 -0.000036286 -0.000000657 -0.000000801 -0.000007852 0.000007306 0.000101977 0.000018263 -0.000029731 -0.000016770 0.000071919 -0.000016388 -0.000000999 0.000004960 0.000016180 -0.000007898 -0.000000261 0.000052058 0.000023716 -0.000034772 0.000005726 -0.000007996 -0.000003091 0.000002850 0.000013177 -0.000006751 0.000002570 -0.000007226 0.000008037 -0.000000472 0.000009331 -0.000005724 -0.000004423 0.000002019 0.000012462 -0.000004417 -0.000000871 -0.000004905 0.000006446 0.000016177 0.000012454 0.000007111 0.000004775 0.000002815 -0.000003759 -0.000010341 0.000010635 0.000005791 -0.000008075 0.000011687 0.000000323 -0.000011088 0.000000797 0.000004669 0.000004610 -0.000015590 -0.000010866 0.000008378 -0.000009334 0.000006789 238.1353999999999 AuxInfo=1/0/N:18,16,17,12,13,8,11,9,10,14,15,7,5,6,3,1,2,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2/rA:31OOOON2N2NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s5;;;s1s8;s2s9;s3s10;s8;s11s12;s4s5s8;s4s6s7;s1;s2;s3;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000121150 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H13N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.1353999999999 0 1 AuxInfo=1/0/N:18,16,17,12,13,8,11,9,10,14,15,7,5,6,3,1,2,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2/rA:31OOOON2N2NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s5;;;s1s8;s2s9;s3s10;s8;s11s12;s4s5s8;s4s6s7;s1;s2;s3;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31444.inp" -scrdir="/scratch/" chk=000121150-Freq.chk nprocshared=8 mem=21GB #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 000121150 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000283 0.000050 0.034779 0.007267 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.688462e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1314.5244541817 206 484 206 66 66 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 31 31 31 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 0 238.1353999999999 AuxInfo=1/0/N:18,16,17,12,13,8,11,9,10,14,15,7,5,6,3,1,2,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2/rA:31OOOON2N2NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s5;;;s1s8;s2s9;s3s10;s8;s11s12;s4s5s8;s4s6s7;s1;s2;s3;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.766719 0.000000 4.821357 2.786132 0.000000 4.265529 6.171881 6.522626 0.000000 2.955499 5.393823 6.646513 2.293229 0.000000 4.325341 6.815314 7.915992 2.298847 1.444688 0.000000 6.200310 8.425405 8.891500 2.374044 3.565425 2.440144 0.000000 2.452456 3.731478 4.250566 2.482977 2.545189 3.689711 4.808734 0.000000 1.396768 2.416255 3.707173 3.779455 3.131313 4.499424 6.009475 1.430810 0.000000 2.430118 1.403524 2.395030 4.938394 4.523086 5.886852 7.259985 2.470696 1.419658 0.000000 3.730994 2.479035 1.401346 5.138396 5.284781 6.526758 7.509674 2.852022 2.465040 1.427366 0.000000 3.727731 4.227857 3.756906 2.877295 3.742495 4.656572 5.198161 1.418535 2.451358 2.826744 2.443739 0.000000 4.228093 3.758250 2.493731 4.275709 4.965446 6.003171 6.591025 2.463799 2.839283 2.459607 1.416074 1.406883 0.000000 2.900013 4.927490 5.705852 1.450211 1.332192 2.248550 3.519650 1.456948 2.516434 3.809995 4.307703 2.490875 3.789095 0.000000 4.867605 7.129767 7.790591 1.406385 2.218666 1.340547 1.366863 3.595254 4.717410 6.014375 6.392159 4.214285 5.618562 2.217490 0.000000 1.480546 3.163293 5.503014 5.128136 3.314668 4.667826 6.855344 3.439838 2.447463 3.219602 4.552221 4.698814 5.155405 3.688055 5.495470 0.000000 3.717804 1.479872 3.021973 7.092283 6.498544 7.870980 9.349228 4.743369 3.491273 2.445992 3.145228 5.107371 4.465454 5.958221 8.104893 4.311740 0.000000 6.143564 4.250333 1.466570 7.158554 7.633446 8.797023 9.470462 5.148740 4.915454 3.736907 2.451904 4.289986 2.884815 6.570116 8.496522 6.855405 4.385785 0.000000 4.611594 5.321163 4.653783 2.515558 3.970250 4.573361 4.621217 2.170128 3.440353 3.920522 3.433594 1.093827 2.167971 2.694417 3.860585 5.555009 6.179015 4.942584 0.000000 5.320290 4.659051 2.777695 4.896474 5.880037 6.801793 7.094374 3.445618 3.932509 3.456718 2.187185 2.163666 1.093363 4.653291 6.266961 6.231452 5.228143 2.573001 2.484099 0.000000 2.061230 3.851904 6.389566 5.739604 3.777965 4.977489 7.253116 4.302378 3.324208 4.098140 5.487214 5.628207 6.125432 4.358557 5.932537 1.100137 4.762271 7.785858 6.456462 7.213508 0.000000 2.121296 3.952189 5.962992 4.714625 2.721549 4.004785 6.267769 3.363664 2.781148 3.739490 4.904041 4.620406 5.267617 3.315966 4.924457 1.104317 5.232143 7.207687 5.331573 6.305454 1.801747 0.000000 2.130894 2.580804 5.020140 5.892250 4.247401 5.640464 7.762343 3.895668 2.717732 2.991050 4.296623 4.955143 5.128219 4.444537 6.395621 1.104720 3.801234 6.395586 5.901959 6.160325 1.810466 1.830374 0.000000 4.538644 2.134801 2.377314 7.436440 7.129625 8.477917 9.758963 5.086549 4.018815 2.758666 2.925669 5.147102 4.244127 6.423055 8.568500 5.214374 1.103654 3.564175 6.174542 4.811395 5.770269 6.045018 4.676574 0.000000 3.499076 2.130613 3.665830 6.796292 6.270727 7.566444 8.969881 4.642634 3.452894 2.740257 3.527612 5.113237 4.659540 5.736070 7.769153 4.347983 1.106077 4.976174 6.139336 5.464052 4.650245 5.313641 4.095054 1.816939 0.000000 4.277108 2.061740 3.844674 7.993058 7.167608 8.564407 10.204125 5.635280 4.292801 3.328111 4.108130 6.098047 5.471752 6.777396 8.923110 4.572587 1.100467 5.168597 7.183241 6.230310 4.870940 5.556718 3.912361 1.808826 1.806893 0.000000 6.409283 4.725177 2.131254 7.036087 7.559677 8.668982 9.280243 5.158274 5.111238 4.076718 2.757491 4.184942 2.859055 6.507366 8.344555 7.003709 5.144737 1.106649 4.705923 2.377860 8.010047 7.195424 6.551320 4.446026 5.779938 5.903811 0.000000 6.426140 4.804240 2.135231 7.015837 7.775326 8.843532 9.275357 5.233410 5.172449 4.130197 2.791945 4.238527 2.881795 6.608947 8.401213 7.329125 4.786587 1.107159 4.758750 2.359481 8.226382 7.688589 7.002133 3.938127 5.163551 5.675227 1.810655 0.000000 6.868696 4.654600 2.048327 8.220644 8.580689 9.792858 10.547167 6.128551 5.737216 4.441906 3.326254 5.356189 3.956565 7.568680 9.546877 7.491943 4.575533 1.099650 6.038680 3.666916 8.378780 7.921297 6.912171 3.625008 5.273578 5.188311 1.804867 1.805243 0.000000 6.804544 9.170507 9.799355 3.293618 4.038574 2.693078 1.015502 5.642434 6.762685 8.068001 8.407456 6.137975 7.540071 4.270983 2.055243 7.330199 10.120959 10.423759 5.597288 8.073140 7.626718 6.682370 8.285845 10.593469 9.725868 10.928275 10.221972 10.260133 11.494064 0.000000 6.692407 8.728000 8.903744 2.569556 4.272481 3.331621 1.014804 5.042815 6.336784 7.483817 7.560462 5.176845 6.514553 3.936695 2.078489 7.482325 9.579579 9.348040 4.448201 6.882709 7.945311 6.956887 8.337293 9.888418 9.188694 10.498768 9.152197 9.051175 10.438903 1.763633 0.000000 C11H13N3O4 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 0 238.1353999999999 AuxInfo=1/0/N:18,16,17,12,13,8,11,9,10,14,15,7,5,6,3,1,2,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2/rA:31OOOON2N2NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s5;;;s1s8;s2s9;s3s10;s8;s11s12;s4s5s8;s4s6s7;s1;s2;s3;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7908963 0.2370236 0.1890614 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= 9045 NPrTT= 46777 LenC2= 7977 LenP2D= 25994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.45D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -890.698000590342 -890.726400319934 -0.028399729592 -890.859764266717 -0.133363946783 -890.854495879524 0.005268387193 -890.915514151833 -0.061018272309 -890.922973196853 -0.007459045020 -890.923272245173 -0.000299048320 -890.923334769477 -0.000062524304 -890.923345496949 -0.000010727472 -890.923331462652 0.000014034297 -890.923331531192 -0.000000068540 -890.923331666516 -0.000000135325 -890.923331776568 -0.000000110052 -890.923331791322 -0.000000014753 -890.923331793014 -0.000000001693 -890.923331793037 -0.000000000023 -890.923331793080 -0.000000000043 -890.923331793 17 8.869505207242e+02 -4.712938608120e+03 1.620540301421e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231887093. IVT= 149144 IEndB= 149144 NGot= 2818572288 MDV= 2591119964 LenX= 2591119964 LenY= 2591077087 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747230. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.62D-15 1.04D-09 XBig12= 6.49D+02 2.06D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.62D-15 1.04D-09 XBig12= 1.84D+02 2.51D+00. 93 vectors produced by pass 2 Test12= 9.62D-15 1.04D-09 XBig12= 7.45D-01 7.86D-02. 93 vectors produced by pass 3 Test12= 9.62D-15 1.04D-09 XBig12= 4.10D-04 1.64D-03. 72 vectors produced by pass 4 Test12= 9.62D-15 1.04D-09 XBig12= 6.38D-08 2.64D-05. 11 vectors produced by pass 5 Test12= 9.62D-15 1.04D-09 XBig12= 6.24D-12 3.27D-07. 3 vectors produced by pass 6 Test12= 9.62D-15 1.04D-09 XBig12= 1.59D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 458 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.754 -5.394 168.040 -0.818 -2.343 82.800 464.868 -25.071 340.419 -1.791 -14.295 135.214 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1454.700S 2017-08-28T04:32:35.000+02:00 -18.83861 -18.80479 -18.77574 -18.76333 -14.04112 -14.02061 -14.01197 -10.02796 -9.98792 -9.97435 -9.96431 -9.96061 -9.96034 -9.93329 -9.92813 -9.91901 -9.91608 -9.91424 -1.05019 -0.98275 -0.95559 -0.93503 -0.88815 -0.87054 -0.78606 -0.74805 -0.69828 -0.68517 -0.65488 -0.62906 -0.60573 -0.59171 -0.57644 -0.53977 -0.53407 -0.49399 -0.48507 -0.48159 -0.45682 -0.45258 -0.43180 -0.42606 -0.42411 -0.41927 -0.40175 -0.39458 -0.38858 -0.37853 -0.37709 -0.37166 -0.35743 -0.35000 -0.34096 -0.31754 -0.30176 -0.29217 -0.28625 -0.28299 -0.27384 -0.25184 -0.22719 -0.22206 -0.21776 -0.21066 -0.19524 -0.18216 -0.06573 -0.03893 -0.00450 0.01672 0.01858 0.03215 0.05317 0.06532 0.07352 0.08223 0.08934 0.09850 0.11027 0.12061 0.13162 0.14446 0.14653 0.15371 0.15939 0.16695 0.16797 0.17372 0.17815 0.18559 0.19561 0.20082 0.20296 0.21083 0.21962 0.23127 0.23824 0.24037 0.25162 0.25901 0.26278 0.26874 0.28228 0.28891 0.29297 0.29361 0.30360 0.31252 0.31566 0.32607 0.32996 0.34535 0.34909 0.35489 0.36025 0.38325 0.38805 0.39839 0.40677 0.41143 0.42009 0.42348 0.43175 0.43707 0.43926 0.46410 0.47997 0.48368 0.49958 0.51525 0.52486 0.53564 0.54458 0.55661 0.56015 0.58542 0.59413 0.60443 0.63268 0.64038 0.66715 0.68688 0.69677 0.71737 0.74425 0.74755 0.77023 0.78889 0.79041 0.79967 0.81040 0.86329 0.87119 0.88169 0.89572 0.90658 0.91206 0.92036 0.92723 0.95951 0.97518 0.99125 1.01017 1.02979 1.04170 1.05385 1.06195 1.07903 1.09267 1.10425 1.13340 1.14288 1.14464 1.16590 1.17783 1.20816 1.21295 1.22141 1.23712 1.29125 1.29610 1.39316 1.43052 1.48111 1.70920 1.73866 1.75547 1.79391 22.26444 22.40858 22.50450 22.53138 22.53694 22.55183 22.57100 22.61879 22.69034 22.71590 22.78899 31.43211 31.48044 31.53363 41.49040 41.54468 41.56537 41.58100 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 O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.271055 -0.285058 -0.264071 -0.282021 -0.106220 -0.153263 -0.604017 0.289134 0.088124 0.077944 0.251087 -0.381504 -0.352354 0.081176 0.188018 -0.514440 -0.518461 -0.535007 0.252714 0.242304 0.226528 0.247578 0.235877 0.246302 0.224121 0.229822 0.227923 0.221944 0.246793 0.348436 0.341643 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 O O N N N C C C C C C C C C C C -0.271055 -0.285058 -0.264071 -0.282021 -0.106220 -0.153263 0.086062 0.289134 0.088124 0.077944 0.251087 -0.128790 -0.110050 0.081176 0.188018 0.195543 0.181785 0.161654 0.00000 4.71222915e-01 -2.35971856e+00 4.48260988e-01 2.63753565e+02 -5.39379506e+00 1.68039764e+02 -8.17518331e-01 -2.34343528e+00 8.28004701e+01 -8.4264 0.0006 0.0009 0.0009 1.9747 7.5555 36.1595 50.7229 68.5857 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.1567 50.6871 68.5801 74.1329 84.5077 96.8582 114.1606 147.7741 151.7215 159.0963 181.2225 206.1661 230.3916 237.2168 261.9321 274.6695 289.3559 316.8195 320.7258 368.4376 376.7527 382.4822 432.2575 440.2396 489.7806 563.7159 577.6773 629.3300 636.6897 652.2717 658.0407 688.0080 708.2610 787.7904 799.3091 804.5327 859.0605 865.1461 878.5249 933.0744 938.3857 948.7464 964.4959 1037.7136 1050.4343 1094.7269 1108.9271 1110.6946 1112.4451 1146.8424 1153.1855 1156.7915 1188.5953 1203.0325 1234.1801 1260.5354 1331.7997 1367.6935 1395.4674 1421.6440 1435.3180 1445.0687 1451.6741 1460.8138 1462.8738 1467.9672 1471.0911 1474.7335 1477.7049 1530.0166 1560.0918 1573.8002 1602.0015 1638.6597 2965.4359 2979.2713 2983.0017 3056.2424 3081.1743 3088.6742 3124.3246 3126.1770 3128.6652 3154.3622 3175.1172 3581.0875 3729.0441 5.9757 4.7751 3.3475 2.8451 3.0705 3.9979 3.7050 2.7731 1.1630 1.2445 3.8666 3.5637 2.3869 2.4221 2.2610 2.7563 4.6588 7.7390 1.7921 4.5081 4.0150 3.8439 1.3353 4.0553 5.6894 6.6004 4.7001 6.4998 6.0509 6.4385 6.1557 8.1177 7.5283 6.8900 1.8577 4.0607 11.5049 7.2349 12.2644 1.5291 2.9731 8.9422 9.4215 3.8732 4.9134 3.1476 1.2687 1.2472 1.2581 1.4758 1.3682 1.3547 1.7245 4.9672 2.1824 3.6776 3.9528 9.8698 1.9850 1.3741 1.2568 1.7501 1.7449 1.1218 1.0892 1.0500 1.0628 1.0809 1.0534 8.4766 5.8373 1.6389 6.3713 3.0636 1.0326 1.0307 1.0289 1.1041 1.1035 1.1064 1.1030 1.1027 1.1000 1.0871 1.0962 1.0447 1.1058 0.0046 0.0072 0.0093 0.0092 0.0129 0.0221 0.0284 0.0357 0.0158 0.0186 0.0748 0.0892 0.0746 0.0803 0.0914 0.1225 0.2298 0.4577 0.1086 0.3606 0.3358 0.3313 0.1470 0.4631 0.8041 1.2358 0.9241 1.5167 1.4452 1.6139 1.5705 2.2640 2.2250 2.5193 0.6993 1.5486 5.0024 3.1905 5.5771 0.7844 1.5425 4.7424 5.1638 2.4574 3.1942 2.2225 0.9192 0.9065 0.9173 1.1436 1.0720 1.0680 1.4355 4.2356 1.9586 3.4429 4.1307 10.8777 2.2775 1.6362 1.5255 2.1532 2.1664 1.4105 1.3733 1.3332 1.3551 1.3851 1.3552 11.6913 8.3707 2.3917 9.6339 4.8469 5.3503 5.3903 5.3944 6.0763 6.1724 6.2185 6.3439 6.3493 6.3439 6.3729 6.5110 7.8935 9.0599 7.6249 1.3726 2.5814 12.7620 4.8286 4.1446 4.3254 3.4742 1.0043 1.6810 1.1490 2.0936 4.9796 3.8130 11.2603 8.0757 20.1192 0.4206 52.8387 11.0480 10.3745 36.0172 218.3725 13.5551 1.7478 9.6583 3.4146 6.7534 2.2859 0.5937 22.6920 18.2520 0.8604 16.0587 59.2493 16.7325 29.3351 3.4372 6.4262 10.0110 43.7895 51.0411 24.8417 100.1807 110.3563 110.4801 2.4778 9.2881 0.1331 2.4500 2.6745 13.4823 22.9963 47.9687 19.8111 215.9007 6.6322 1.4143 85.8669 73.3640 38.4359 72.2151 142.2903 10.5826 24.2790 14.1693 11.7937 20.0200 13.6618 19.6205 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