Gaussian 09 GINC-KIMIK2079 CBGUSER 000213231 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 200.1072999999999 0 1 AuxInfo=1/0/N:15,13,9,8,12,10,11,14,7,5,6,3,1,2,4/E:(6,7)(10,11)(13,14)/CRV:1.3,2.3,6.3,7.3,8.3,13.1,14.1,15.1/rA:27O1O1OO1NNCCCC3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s5s7;s2s6s7;s3s8;s9;s4s5s6;s13;s8;s8;s9;s9;s12;s12;s5;s6;s13;s3;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31277.inp" -scrdir="/scratch/" chk=000213231.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 000213231 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 12 12 13 13 15 15 10 11 12 25 14 10 14 22 11 14 23 8 9 10 11 12 16 17 13 18 19 20 21 15 24 26 27 1.2085 1.2095 1.4289 0.9798 1.2095 1.425 1.419 1.0354 1.4204 1.4221 1.0349 1.5411 1.5526 1.5328 1.5371 1.534 1.1147 1.1111 1.5014 1.1123 1.1157 1.1087 1.1047 1.3306 1.0965 1.0821 1.0806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 10 10 14 11 11 14 8 8 8 9 9 10 7 7 7 12 12 16 7 7 7 13 13 18 1 1 5 2 2 6 3 3 3 8 8 20 9 9 15 4 4 5 13 13 26 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 25 14 22 22 14 23 23 9 10 11 10 11 11 12 16 17 16 17 17 13 18 19 18 19 19 5 7 7 6 7 7 8 20 21 20 21 21 15 24 24 5 6 6 26 27 27 110.7462 126.5132 117.2088 116.2778 126.1829 117.4922 116.3226 111.2376 108.1478 107.4419 108.4307 105.702 115.8999 113.6252 109.6968 109.2271 109.0401 110.1108 104.7654 113.8294 109.8185 108.3775 108.7341 110.3601 105.3836 117.2798 124.9022 117.818 117.9326 123.9099 118.1566 109.5505 102.5576 109.5299 112.3156 112.6194 109.782 122.948 115.1837 121.856 122.5127 122.1007 115.3861 122.8357 124.412 112.7522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 14 14 22 22 10 10 22 22 14 14 23 23 11 11 23 23 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 7 16 16 16 17 17 17 7 7 18 18 19 19 9 9 24 24 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 12 12 12 10 10 10 10 14 14 14 14 11 11 11 11 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 8 20 21 1 7 1 7 4 6 4 6 2 7 2 7 4 5 4 5 12 16 17 12 16 17 12 16 17 13 18 19 13 18 19 13 18 19 1 5 1 5 1 5 2 6 2 6 2 6 3 20 21 3 20 21 3 20 21 15 24 15 24 15 24 26 27 26 27 -67.2152 173.3182 56.7723 -178.9211 1.1275 0.91 -179.0414 -179.6851 0.5745 0.4824 -179.258 -179.9165 -0.2402 -0.489 179.1873 179.21 -1.0484 -0.2235 179.5181 -177.7563 59.914 -54.3881 63.275 -59.0547 -173.3568 -62.5139 175.1563 60.8543 -53.2274 -175.3941 69.9692 65.5718 -56.5948 -171.2316 -169.5419 68.2915 -46.3453 57.1019 -122.9508 -63.6313 116.3161 177.7528 -2.2998 -57.4083 122.9363 61.4561 -118.1993 -178.4387 1.9059 178.5521 -68.1722 56.393 -58.7559 54.5197 179.0849 55.668 168.9436 -66.4912 138.0174 -43.235 -99.2198 79.5278 15.9085 -165.3439 178.3954 -1.4523 -0.2702 179.8821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6133 LenP2D= 20977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.16D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00221 0.00313 0.00375 0.00474 0.01132 0.01232 0.01396 0.01412 0.01414 0.01701 0.02820 0.02999 0.03009 0.03339 0.03793 0.04162 0.04180 0.04588 0.04846 0.04928 0.05389 0.05688 0.06312 0.08131 0.08320 0.09599 0.11707 0.12299 0.12949 0.13890 0.14729 0.14989 0.15705 0.15966 0.15998 0.16014 0.16452 0.16955 0.21674 0.22021 0.22250 0.22724 0.22907 0.23327 0.24990 0.25078 0.25966 0.26460 0.27881 0.28459 0.28900 0.30208 0.31982 0.32212 0.32342 0.32422 0.32625 0.32863 0.33371 0.34251 0.35798 0.36123 0.38428 0.39372 0.41225 0.41944 0.42030 0.42341 0.43421 0.51216 0.59727 0.81999 0.99743 1.00352 RFO step: Lambda=-1.20231932D-07. 1 2 3 0.00133567 0.00000151 0.00000000 0.00000098 0.00000015 0.00000015 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 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 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 2.37632 2.37751 2.77415 1.87260 2.37104 2.66594 2.65764 1.93827 2.65885 2.65991 1.93805 2.93169 3.02419 2.90347 2.91031 2.91490 2.08336 2.09182 2.85933 2.09743 2.08886 2.08386 2.10073 2.56302 2.07569 2.07017 2.07388 1.90034 2.22364 2.03897 2.01734 2.22251 2.04255 2.01724 1.91814 1.93624 1.92164 1.86605 1.82375 1.99308 1.98631 1.89820 1.87295 1.90421 1.91046 1.88936 1.99515 1.88608 1.86070 1.91894 1.92241 1.87606 2.09239 2.15309 2.03576 2.09749 2.14232 2.04133 1.94259 1.81764 1.92976 1.93415 1.93381 1.90249 2.15673 2.03860 2.08766 2.14629 2.14339 1.99331 2.11765 2.12739 2.03814 -1.11640 3.08200 1.04082 -3.00079 0.20561 0.05000 -3.02678 3.11414 -0.00718 0.06238 -3.05894 3.05419 -0.15426 -0.03988 3.03486 3.14113 -0.02071 -0.04740 3.07395 -3.11589 1.04071 -0.99946 1.10736 -1.01923 -3.05940 -1.11613 3.04046 1.00029 -0.95981 -3.10239 1.16861 1.14311 -0.99947 -3.01166 -3.02116 1.11944 -0.89274 0.67236 -2.53652 -1.41896 1.65535 2.85620 -0.35268 -0.68798 2.52232 1.37098 -1.70190 -2.87953 0.33078 3.08682 -1.18236 0.93191 -1.07310 0.94090 3.05517 0.99143 3.00544 -1.16348 2.17761 -0.98511 -1.98094 1.13953 0.08335 -3.07936 3.10640 -0.03156 -0.01350 3.13172 -0.00001 -0.00006 0.00004 -0.00004 -0.00018 0.00002 0.00005 -0.00001 0.00004 0.00005 -0.00001 0.00004 -0.00003 -0.00003 -0.00001 -0.00004 0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00004 -0.00005 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00007 -0.00005 0.00004 0.00007 -0.00002 0.00006 0.00007 -0.00002 0.00013 -0.00026 -0.00017 -0.00011 -0.00012 0.00000 -0.00002 0.00000 0.00005 0.00004 0.00004 -0.00007 -0.00004 -0.00002 -0.00007 -0.00012 0.00024 -0.00010 0.00009 0.00001 -0.00013 0.00011 0.00002 -0.00001 -0.00008 0.00004 0.00000 0.00006 0.00000 0.00000 -0.00008 0.00008 -0.00009 0.00010 -0.00003 -0.00011 0.00013 0.00009 -0.00005 0.00011 -0.00017 0.00004 -0.00011 0.00010 0.00001 -0.00009 0.00008 0.00000 -0.00015 -0.00005 0.00003 0.00005 0.00011 0.00005 -0.00017 0.00013 -0.00004 -0.00002 0.00006 0.00000 0.00004 -0.00004 -0.00067 -0.00062 -0.00064 0.00019 -0.00019 0.00033 -0.00005 0.00023 0.00009 0.00009 -0.00004 -0.00019 -0.00017 -0.00007 -0.00004 -0.00003 0.00011 -0.00015 -0.00002 -0.00050 -0.00034 -0.00031 -0.00044 -0.00028 -0.00025 -0.00041 -0.00025 -0.00022 -0.00032 -0.00028 -0.00019 -0.00042 -0.00038 -0.00029 -0.00039 -0.00035 -0.00026 -0.00029 0.00011 -0.00022 0.00018 -0.00030 0.00010 0.00001 -0.00002 0.00005 0.00001 0.00008 0.00005 0.00056 0.00039 0.00058 0.00040 0.00024 0.00043 0.00038 0.00022 0.00041 0.00142 0.00166 0.00147 0.00171 0.00130 0.00154 0.00001 0.00010 -0.00023 -0.00015 -0.00006 -0.00010 0.00006 -0.00004 -0.00018 0.00004 0.00010 -0.00001 0.00009 0.00009 -0.00001 0.00000 -0.00003 0.00005 0.00003 -0.00005 0.00004 -0.00003 0.00012 0.00003 0.00001 -0.00003 -0.00005 -0.00007 0.00004 0.00005 0.00006 0.00001 0.00004 0.00008 -0.00013 0.00007 0.00004 -0.00011 -0.00003 0.00002 0.00000 -0.00011 0.00004 0.00008 0.00007 -0.00006 -0.00004 0.00002 0.00009 -0.00008 0.00008 0.00012 0.00016 -0.00006 -0.00007 -0.00023 -0.00006 0.00017 -0.00014 -0.00006 0.00021 -0.00015 0.00001 0.00004 -0.00001 -0.00008 -0.00002 0.00006 0.00012 -0.00014 0.00001 0.00003 0.00003 -0.00006 0.00005 0.00009 -0.00014 -0.00062 -0.00056 -0.00065 -0.00003 0.00049 -0.00028 0.00024 -0.00025 -0.00019 -0.00001 0.00005 0.00003 -0.00011 0.00009 -0.00005 0.00004 -0.00002 -0.00001 -0.00008 -0.00010 -0.00013 0.00002 0.00004 0.00001 0.00016 -0.00008 -0.00011 0.00004 -0.00006 -0.00012 0.00001 -0.00012 -0.00018 -0.00005 -0.00006 -0.00012 0.00001 -0.00012 -0.00068 -0.00002 -0.00058 -0.00004 -0.00060 0.00036 0.00052 0.00034 0.00049 0.00027 0.00043 0.00046 0.00047 0.00048 0.00044 0.00045 0.00046 0.00040 0.00041 0.00042 0.00147 0.00081 0.00163 0.00097 0.00127 0.00061 -0.00032 -0.00032 0.00036 0.00036 -0.00005 -0.00012 0.00005 -0.00011 -0.00023 0.00008 0.00017 -0.00003 0.00015 0.00016 -0.00003 0.00013 -0.00029 -0.00012 -0.00008 -0.00017 0.00004 -0.00006 0.00012 0.00008 0.00005 0.00002 -0.00012 -0.00012 0.00002 -0.00002 -0.00006 0.00025 -0.00006 0.00017 -0.00012 -0.00006 0.00015 -0.00010 -0.00005 -0.00006 0.00003 -0.00011 0.00010 0.00009 0.00008 -0.00014 0.00003 -0.00007 0.00019 -0.00011 -0.00003 0.00024 0.00024 -0.00011 0.00003 -0.00040 -0.00002 0.00006 -0.00005 -0.00005 0.00012 -0.00007 0.00001 -0.00011 -0.00005 -0.00004 0.00002 0.00017 0.00017 -0.00031 0.00014 -0.00001 0.00001 0.00000 0.00005 0.00013 -0.00018 -0.00129 -0.00118 -0.00129 0.00016 0.00031 0.00004 0.00019 -0.00003 -0.00010 0.00008 0.00001 -0.00016 -0.00027 0.00002 -0.00009 0.00001 0.00008 -0.00016 -0.00009 -0.00060 -0.00047 -0.00029 -0.00040 -0.00027 -0.00008 -0.00049 -0.00036 -0.00018 -0.00038 -0.00040 -0.00018 -0.00055 -0.00057 -0.00035 -0.00045 -0.00047 -0.00025 -0.00041 -0.00056 -0.00025 -0.00041 -0.00034 -0.00050 0.00037 0.00050 0.00038 0.00051 0.00035 0.00048 0.00102 0.00086 0.00106 0.00084 0.00069 0.00089 0.00079 0.00063 0.00083 0.00289 0.00247 0.00310 0.00268 0.00257 0.00214 -0.00031 -0.00022 0.00013 0.00022 2.37627 2.37739 2.77419 1.87249 2.37081 2.66603 2.65781 1.93824 2.65900 2.66007 1.93802 2.93182 3.02389 2.90335 2.91023 2.91473 2.08340 2.09176 2.85945 2.09751 2.08892 2.08388 2.10061 2.56291 2.07571 2.07015 2.07382 1.90059 2.22358 2.03914 2.01721 2.22245 2.04270 2.01715 1.91809 1.93619 1.92168 1.86594 1.82385 1.99317 1.98639 1.89806 1.87298 1.90414 1.91065 1.88925 1.99512 1.88632 1.86095 1.91883 1.92244 1.87566 2.09236 2.15315 2.03571 2.09744 2.14244 2.04125 1.94260 1.81753 1.92970 1.93410 1.93384 1.90266 2.15690 2.03829 2.08780 2.14628 2.14341 1.99331 2.11769 2.12752 2.03797 -1.11770 3.08082 1.03952 -3.00063 0.20592 0.05004 -3.02659 3.11411 -0.00728 0.06246 -3.05893 3.05403 -0.15453 -0.03985 3.03477 3.14114 -0.02062 -0.04756 3.07386 -3.11649 1.04024 -0.99975 1.10696 -1.01950 -3.05948 -1.11662 3.04010 1.00011 -0.96019 -3.10279 1.16843 1.14256 -1.00004 -3.01200 -3.02162 1.11897 -0.89300 0.67195 -2.53708 -1.41921 1.65494 2.85586 -0.35318 -0.68761 2.52282 1.37136 -1.70139 -2.87918 0.33126 3.08784 -1.18150 0.93297 -1.07226 0.94159 3.05606 0.99222 3.00607 -1.16265 2.18050 -0.98264 -1.97784 1.14221 0.08592 -3.07722 3.10609 -0.03179 -0.01337 3.13193 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000022 0.008388 0.001336 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.906665e-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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 12 12 13 13 15 15 10 11 12 25 14 10 14 22 11 14 23 8 9 10 11 12 16 17 13 18 19 20 21 15 24 26 27 1.2575 1.2581 1.468 0.9909 1.2547 1.4108 1.4064 1.0257 1.407 1.4076 1.0256 1.5514 1.6003 1.5364 1.5401 1.5425 1.1025 1.1069 1.5131 1.1099 1.1054 1.1027 1.1117 1.3563 1.0984 1.0955 1.0975 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 12 10 10 14 11 11 14 8 8 8 9 9 10 7 7 7 12 12 16 7 7 7 13 13 18 1 1 5 2 2 6 3 3 3 8 8 20 9 9 15 4 4 5 13 13 26 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 25 14 22 22 14 23 23 9 10 11 10 11 11 12 16 17 16 17 17 13 18 19 18 19 19 5 7 7 6 7 7 8 20 21 20 21 21 15 24 24 5 6 6 26 27 27 108.8816 127.4052 116.8244 115.5848 127.3403 117.0294 115.5794 109.9014 110.9386 110.1021 106.9168 104.4934 114.1951 113.8072 108.7587 107.3119 109.1032 109.4612 108.2524 114.3137 108.0646 106.6105 109.9474 110.1459 107.4904 119.8849 123.3629 116.6405 120.1774 122.7459 116.9593 111.3019 104.1428 110.567 110.8186 110.7993 109.0046 123.5716 116.8031 119.6144 122.9734 122.8074 114.2085 121.3322 121.8905 116.777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 14 14 22 22 10 10 22 22 14 14 23 23 11 11 23 23 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 7 16 16 16 17 17 17 7 7 18 18 19 19 9 9 24 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 12 12 12 10 10 10 10 14 14 14 14 11 11 11 11 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 8 20 21 1 7 1 7 4 6 4 6 2 7 2 7 4 5 4 5 12 16 17 12 16 17 12 16 17 13 18 19 13 18 19 13 18 19 1 5 1 5 1 5 2 6 2 6 2 6 3 20 21 3 20 21 3 20 21 15 24 15 24 15 24 26 27 26 -63.9652 176.5858 59.6345 -171.9327 11.7808 2.8649 -173.4216 178.4269 -0.4113 3.5741 -175.2641 174.9922 -8.8382 -2.2849 173.8848 179.9733 -1.1863 -2.7158 176.1246 -178.5272 59.6281 -57.2651 63.4471 -58.3976 -175.2907 -63.9495 174.2058 57.3126 -54.9929 -177.7538 66.9565 65.4953 -57.2656 -172.5553 -173.0999 64.1392 -51.1505 38.5233 -145.3319 -81.3003 94.8445 163.648 -20.2072 -39.4186 144.5184 78.5512 -97.5118 -164.9848 18.9523 176.8619 -67.7442 53.3945 -61.4843 53.9096 175.0482 56.805 172.1989 -66.6624 124.7677 -56.4426 -113.4994 65.2902 4.7758 -176.4345 177.9837 -1.8084 -0.7737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1072999999999 AuxInfo=1/0/N:15,13,9,8,12,10,11,14,7,5,6,3,1,2,4/E:(6,7)(10,11)(13,14)/CRV:1.3,2.3,6.3,7.3,8.3,13.1,14.1,15.1/rA:27O1O1OO1NNCCCC3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s5s7;s2s6s7;s3s8;s9;s4s5s6;s13;s8;s8;s9;s9;s12;s12;s5;s6;s13;s3;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.818024 0.000000 4.601982 4.531585 0.000000 4.558086 4.561004 6.441004 0.000000 2.251593 4.077791 5.092026 2.306784 0.000000 4.082843 2.256107 5.054865 2.305047 2.401279 0.000000 2.435067 2.428967 3.811001 4.201865 2.533524 2.537831 0.000000 2.977116 2.954390 2.421162 5.273321 3.593258 3.585671 1.541111 0.000000 3.037584 2.955565 4.972888 5.190853 3.554277 3.532005 1.552589 2.553235 0.000000 1.208469 3.738743 4.321148 3.632748 1.425019 2.879965 1.532787 2.489168 2.502948 0.000000 3.743990 1.209522 4.281595 3.625290 2.872281 1.420399 1.537068 2.481458 2.462684 2.601964 0.000000 3.541137 3.509775 1.428905 5.070903 3.711715 3.691773 2.573534 1.534022 3.939952 3.031471 3.011605 0.000000 2.989185 4.324538 5.233284 6.318919 4.349030 4.887340 2.558948 2.995318 1.501380 3.055894 3.834588 4.455296 0.000000 3.588068 3.591925 5.479235 1.209475 1.418986 1.422101 2.992471 4.103644 4.036732 2.539785 2.534743 4.066976 5.170232 0.000000 4.256724 5.063341 5.940928 7.577109 5.670030 6.002619 3.709075 3.882595 2.489510 4.376257 4.830883 5.389929 1.330593 6.424141 0.000000 2.727577 3.980169 2.663854 5.989787 4.024427 4.517342 2.185293 1.114680 2.796321 2.717190 3.459936 2.170576 2.637312 4.824449 3.433833 0.000000 3.988833 2.706759 2.655062 5.991046 4.518404 4.020151 2.176553 1.111110 2.743139 3.455920 2.712676 2.181721 3.224854 4.825154 3.791341 1.763061 0.000000 3.287873 3.348497 5.918106 4.858310 3.433996 3.478005 2.195137 3.513485 1.112260 2.713460 2.764277 4.758924 2.136340 3.824712 3.066169 3.788560 3.786460 0.000000 4.093798 2.552508 5.156043 5.758895 4.411480 3.801578 2.178908 2.864775 1.115719 3.462107 2.555679 4.258240 2.159765 4.626370 2.631249 3.266880 2.607792 1.772106 0.000000 3.088829 4.299974 1.989962 4.811361 3.324007 3.931747 2.930366 2.207742 4.353084 2.792549 3.551836 1.108728 4.734950 3.907838 5.792684 2.506767 3.114979 5.048381 4.900438 0.000000 4.197293 3.035982 2.077832 4.613167 3.760446 3.147195 2.842155 2.208389 4.274520 3.422988 2.676264 1.104658 5.089353 3.715264 6.041805 3.113320 2.599909 4.974194 4.452533 1.810683 0.000000 2.457158 5.111666 5.729751 2.529128 1.035397 3.329177 3.466066 4.418215 4.380535 2.109974 3.907290 4.426497 4.971523 2.094393 6.298856 4.686297 5.413630 4.177182 5.320145 3.821525 4.550630 0.000000 5.115958 2.469335 5.674961 2.525600 3.328516 1.034918 3.471288 4.408546 4.347724 3.914486 2.108499 4.399735 5.773609 2.097297 6.811671 5.411070 4.683064 4.237543 4.426664 4.720200 3.657183 4.168476 0.000000 2.239610 4.940401 5.193257 6.198033 4.029649 5.098350 2.771900 3.147553 2.203954 2.711286 4.231210 4.411275 1.096475 5.096004 2.124330 2.562072 3.681386 2.668451 3.104571 4.435051 5.168235 4.464838 6.071166 0.000000 5.275916 4.351745 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1.75983 22.31051 22.37924 22.45050 22.48212 22.54177 22.61962 22.62792 22.65661 22.71388 31.43454 31.45161 41.48984 41.49963 41.53119 41.55622 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 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13243 0.85920 0.97165 0.84244 1.25747 1.02237 1.13489 0.38207 0.31724 0.26237 1.13244 0.85920 0.97274 0.83690 1.28584 1.05203 1.07492 0.41417 0.34059 0.20804 1.13230 0.85953 0.94513 0.89246 1.10428 1.23906 1.11688 0.33621 0.44723 0.34362 1.13245 0.85923 0.97519 0.82704 1.06363 1.08413 1.26364 0.20429 0.36798 0.40629 1.15922 0.83101 0.83163 0.73832 0.98251 1.11915 1.00568 0.08439 0.41175 0.24437 1.15922 0.83103 0.83208 0.73375 0.98942 1.12207 0.99701 0.11548 0.42685 0.19519 1.17427 0.81389 0.72515 0.56012 0.88973 0.88477 0.85003 0.04347 0.00703 -0.05343 1.17428 0.81411 0.72494 0.66559 0.86516 0.86846 0.93633 0.15213 0.08179 0.20121 1.17426 0.81410 0.72375 0.69502 0.91264 0.85608 0.90855 0.18588 0.11309 0.16327 1.17453 0.81388 0.79294 0.26513 0.83516 0.75665 0.90220 0.03799 0.14024 0.11284 1.17452 0.81385 0.79245 0.26091 0.84762 0.76838 0.87768 0.07856 0.15910 0.09416 1.17435 0.81421 0.74076 0.62599 0.79561 0.84290 0.96633 0.07398 0.09689 0.21782 1.17443 0.81408 0.76153 0.43298 0.86561 0.78718 0.94748 0.01199 0.15160 0.07669 1.17443 0.81443 0.79638 0.12345 0.87544 0.79686 0.84698 0.07471 0.15268 0.18918 1.17440 0.81421 0.75344 0.59717 0.89481 0.80561 0.93798 0.18433 0.25373 0.21453 0.50385 0.21991 0.50766 0.25775 0.50819 0.26201 0.50468 0.23686 0.51467 0.25265 0.51959 0.27442 0.47559 0.16185 0.47591 0.16025 0.51064 0.20191 0.49345 0.16781 0.51897 0.25499 0.52056 0.25450 -0.1765 0.6937 1.7494 1.8901 -96.0610 -89.4446 -94.4953 -0.4655 -4.5491 -2.4116 -2.7274 3.8891 -1.1617 -0.4655 -4.5491 -2.4116 -44.2847 -8.6311 -18.6392 8.2984 14.8080 29.0865 25.2759 7.7192 21.0846 4.6348 -2151.8564 -1365.0651 -800.0032 163.5876 84.8013 144.9173 -119.9247 21.4981 -14.9762 -488.0192 -400.7319 -364.2137 -85.1627 -27.1915 30.7599 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 0 200.1072999999999 AuxInfo=1/0/N:15,13,9,8,12,10,11,14,7,5,6,3,1,2,4/E:(6,7)(10,11)(13,14)/CRV:1.3,2.3,6.3,7.3,8.3,13.1,14.1,15.1/rA:27O1O1OO1NNCCCC3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s5s7;s2s6s7;s3s8;s9;s4s5s6;s13;s8;s8;s9;s9;s12;s12;s5;s6;s13;s3;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.837731 0.000000 4.518560 4.420948 0.000000 4.645789 4.648203 7.154208 0.000000 2.310709 4.095622 5.522450 2.339417 0.000000 4.094455 2.311319 5.464165 2.338653 2.362744 0.000000 2.463132 2.459845 3.881114 4.228405 2.508931 2.513208 0.000000 2.926284 2.905818 2.485882 5.560078 3.756595 3.744482 1.551383 0.000000 3.196348 3.120863 5.063398 4.915558 3.346936 3.336152 1.600331 2.580330 0.000000 1.257496 3.751390 4.458987 3.660901 1.410757 2.845202 1.536448 2.543839 2.520453 0.000000 3.752711 1.258123 4.402291 3.656655 2.842517 1.407002 1.540069 2.533957 2.483246 2.583034 0.000000 3.400854 3.394138 1.468015 5.700442 4.086001 4.063594 2.591912 1.542498 3.986661 3.107336 3.098165 0.000000 3.165788 4.488730 5.347906 6.046485 4.148919 4.728942 2.616197 3.048229 1.513093 3.084114 3.874584 4.512142 0.000000 3.634570 3.637411 6.028942 1.254703 1.406364 1.407565 2.975947 4.315912 3.772279 2.525568 2.522572 4.563670 4.926644 0.000000 4.384411 5.203742 5.839046 7.328826 5.492942 5.854347 3.717746 3.781146 2.529549 4.389028 4.856506 5.281821 1.356292 6.203369 0.000000 2.671701 3.940760 2.744548 6.201701 4.138666 4.606527 2.173077 1.102467 2.787722 2.757891 3.480776 2.169751 2.662881 4.965076 3.277071 0.000000 3.964564 2.606132 2.715321 6.169623 4.595556 4.093212 2.157349 1.106943 2.746727 3.478929 2.714071 2.177698 3.295232 4.935292 3.708807 1.790308 0.000000 3.499928 3.501132 5.996105 4.328422 3.078422 3.111813 2.212362 3.525798 1.109913 2.704885 2.718959 4.790670 2.160379 3.343779 3.206966 3.780658 3.763225 0.000000 4.198014 2.749129 5.175204 5.504355 4.224650 3.621006 2.189588 2.831154 1.105379 3.457793 2.581061 4.250307 2.159491 4.385411 2.646949 3.197138 2.545972 1.786403 0.000000 2.874029 4.183191 2.040141 5.518884 3.764319 4.300240 2.919893 2.191894 4.371626 2.851945 3.608196 1.102733 4.752772 4.459822 5.658288 2.480060 3.096481 5.060741 4.868476 0.000000 4.022517 2.853217 2.130129 5.271942 4.087662 3.548811 2.811911 2.198377 4.291011 3.428439 2.722418 1.111656 5.122486 4.223769 5.947128 3.098928 2.574442 4.959308 4.435650 1.802828 0.000000 2.506778 5.116667 6.188089 2.536130 1.025687 3.280086 3.433361 4.574244 4.162576 2.085235 3.866148 4.803354 4.740316 2.067792 6.095659 4.803849 5.491364 3.816125 5.119327 4.285749 4.875585 0.000000 5.114728 2.511857 6.104875 2.533932 3.280139 1.025573 3.438629 4.559714 4.142238 3.868841 2.083981 4.777202 5.600984 2.068717 6.649758 5.496461 4.752249 3.854935 4.233683 5.094923 4.085251 4.108476 0.000000 2.546468 5.159269 5.551756 5.965037 3.882466 5.009156 2.936302 3.403862 2.234909 2.832287 4.342333 4.679248 1.098407 4.907736 2.125649 2.837870 3.936989 2.625364 3.126783 4.662547 5.379629 4.262025 5.961242 0.000000 5.187378 4.196411 0.990936 7.537272 6.036482 5.630533 4.119281 2.698081 5.151408 4.981653 4.452718 2.019541 5.515598 6.395035 5.852152 3.088112 2.508430 6.126072 5.049046 2.874039 2.392649 6.799747 6.171437 5.898506 0.000000 4.830311 6.257077 6.397614 8.169154 6.219012 6.833599 4.618249 4.554507 3.529175 5.081065 5.865942 5.973993 2.141224 7.064532 1.095485 3.844381 4.559567 4.131750 3.740251 6.245444 6.752077 6.703438 7.668680 2.468839 6.467933 0.000000 5.184307 4.988287 5.993644 7.694090 6.051525 5.994255 4.026191 4.010360 2.792429 4.994639 4.901011 5.522228 2.148634 6.563244 1.097450 3.711331 3.629405 3.496500 2.447294 6.083583 6.073642 6.766598 6.671822 3.115187 5.823905 1.867552 0.000000 0.6764877 0.4741050 0.3993718 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= 170 170 170 171 171 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6117 LenP2D= 20859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.05D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -759.196041206408 -758.838249637417 0.357791568990 -759.453861826872 -0.615612189455 -759.617802354645 -0.163940527773 -759.623014025362 -0.005211670718 -759.625489298130 -0.002475272767 -759.625582598579 -0.000093300449 -759.625597773461 -0.000015174882 -759.625603963533 -0.000006190072 -759.625640731135 -0.000036767602 -759.625640254454 0.000000476681 -759.625641072654 -0.000000818200 -759.625641102049 -0.000000029394 -759.625641128718 -0.000000026669 -759.625641130220 -0.000000001503 -759.625641130296 -0.000000000075 -759.625641130294 0.000000000002 -759.625641130315 -0.000000000020 -759.625641130 18 7.569045084648e+02 -3.865889875658e+03 1.304622559986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.94401041e-02 2.72903725e-01 6.88259012e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.043002648 0.030933300 -0.053096855 -0.029726607 -0.019256987 0.064007242 -0.018381715 -0.015448598 -0.011501723 0.065296222 -0.011691660 -0.013257180 -0.001198122 -0.003921940 0.013256513 -0.003800601 0.006694421 -0.012179639 0.006715696 -0.002745513 0.001307742 -0.013259438 0.002928593 -0.002346404 0.000278507 0.008007533 0.014518211 0.050325792 -0.029078738 0.038226917 0.037600598 0.011896037 -0.054407474 0.004711142 0.005172826 -0.004956344 0.013619811 -0.007473742 -0.011035857 -0.056390785 0.009419579 0.012402210 -0.020561809 0.011534865 0.005226902 0.006429162 -0.002654222 0.001183590 0.004879277 -0.000752567 0.000517114 0.001698080 -0.002191071 -0.001652502 0.000975963 -0.000422832 -0.006338911 0.003817104 0.003357524 0.004963363 0.006802001 0.002085805 0.002063500 -0.003450169 -0.002159109 0.007621333 -0.004694735 0.003922807 -0.005781386 -0.002716728 0.002776852 -0.000338639 -0.003533825 -0.001940910 0.007668797 -0.005190113 0.004756086 -0.008832532 0.002757941 -0.003748340 0.012762011 0.065296222 0.019800790 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -759.642509575914 -759.642541550662 -0.000031974748 -759.642540986899 0.000000563763 -759.642541740523 -0.000000753624 -759.642541801227 -0.000000060704 -759.642541814940 -0.000000013713 -759.642541815410 -0.000000000470 -759.642541815403 0.000000000007 -759.642541815400 0.000000000003 -759.642541815 9 7.562060469040e+02 -3.843412217695e+03 1.293775807580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.787082 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13254 0.85911 0.97610 0.86642 1.24572 1.01508 1.11021 0.38586 0.35302 0.26367 1.13253 0.85913 0.97652 0.85971 1.29197 1.02603 1.05392 0.42640 0.32692 0.25563 1.13237 0.85947 0.94924 0.90737 1.08185 1.25567 1.09330 0.34452 0.47776 0.32684 1.13255 0.85915 0.97894 0.85042 1.02846 1.08448 1.25974 0.21162 0.38585 0.42416 1.15918 0.83104 0.83145 0.72576 0.97730 1.12995 1.01676 0.04386 0.43300 0.22735 1.15918 0.83105 0.83257 0.71864 0.98684 1.12007 1.01827 0.08183 0.40516 0.21624 1.17434 0.81388 0.72470 0.57547 0.88828 0.86631 0.84222 0.04153 0.02611 -0.03782 1.17428 0.81414 0.72494 0.66598 0.85850 0.87340 0.93885 0.15385 0.08275 0.15935 1.17432 0.81406 0.72611 0.69717 0.91717 0.83452 0.90183 0.19599 0.09574 0.16724 1.17457 0.81394 0.79035 0.28624 0.83391 0.73798 0.89867 0.04612 0.16584 0.09544 1.17457 0.81391 0.79027 0.27711 0.84880 0.76780 0.85296 0.08607 0.14018 0.10705 1.17440 0.81423 0.73934 0.63236 0.77369 0.84340 0.96838 0.07714 0.10387 0.21879 1.17447 0.81411 0.76146 0.44900 0.86983 0.78463 0.92242 0.00555 0.16306 0.07805 1.17446 0.81445 0.79640 0.12918 0.87502 0.79104 0.83774 0.06203 0.16275 0.20136 1.17447 0.81425 0.75641 0.60323 0.88568 0.80239 0.91584 0.16102 0.25489 0.21691 0.50759 0.22318 0.50892 0.27248 0.50971 0.26126 0.50927 0.23416 0.51585 0.24673 0.51544 0.28503 0.47957 0.15248 0.47958 0.15065 0.51227 0.22690 0.48980 0.17467 0.51206 0.26209 0.51257 0.26730 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 O O O O N N C C C C C C C C C H H H H H H H H H H H H -0.207722 -0.208767 -0.428403 -0.215350 -0.375654 -0.369852 0.084978 -0.446036 -0.524146 0.156929 0.141279 -0.345598 -0.022572 0.155565 -0.585077 0.269233 0.218606 0.229032 0.256578 0.237417 0.199524 0.367951 0.369760 0.260827 0.335529 0.225846 0.220123 0.00000 3.65318765e-02 6.59826525e-01 7.88390129e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0929 1.6771 2.0039 2.6147 -98.0259 -90.2536 -94.4602 -5.1864 -6.6768 -2.3034 -3.7793 3.9930 -0.2136 -5.1864 -6.6768 -2.3034 -52.0286 5.7499 -7.1335 12.0023 8.9628 31.7436 26.7211 11.1635 10.0826 9.9494 -2333.9713 -1374.6406 -776.6216 -29.0564 16.7742 3.4226 -107.9776 -7.8921 7.0318 -514.6632 -409.3215 -359.9484 -83.5470 -44.6085 0.9092 0 -759.6425418 9.267E-9 4.784E-5 -2.8098431,2.96868,-0.1588369,-3.8559943,-4.9640079,-1.712516 C01 [X(C9H12N2O4)] 0.0365319 0.6598265 0.7883901 @ 0.000002717 -0.000004025 0.000006505 0.000034665 0.000033691 -0.000035975 -0.000039396 -0.000016314 0.000046946 -0.000179407 -0.000008795 0.000015989 -0.000036834 0.000039056 -0.000062826 0.000004148 -0.000021893 0.000065169 0.000084400 0.000035906 0.000001037 -0.000023600 -0.000091587 0.000007986 0.000020713 -0.000064677 -0.000074529 -0.000065098 -0.000009927 0.000023193 -0.000098351 -0.000024611 0.000030496 0.000064372 0.000048748 0.000029868 -0.000082985 0.000018972 0.000029242 0.000246084 -0.000013308 -0.000032486 0.000057866 -0.000009820 -0.000025535 -0.000002195 0.000011570 0.000001037 0.000003826 0.000019470 -0.000008878 0.000005882 0.000022983 0.000024367 0.000013699 0.000020161 0.000017286 -0.000014441 0.000000801 -0.000005053 -0.000044132 0.000011788 0.000000608 0.000013870 -0.000014127 0.000013588 0.000008127 0.000006370 -0.000017467 0.000026999 -0.000010486 -0.000012648 0.000001946 -0.000003075 -0.000028514 -0.000001159 0.000002799 0.000006521 -0.000001715 0.000020330 -0.000015926 200.1072999999999 AuxInfo=1/0/N:15,13,9,8,12,10,11,14,7,5,6,3,1,2,4/E:(6,7)(10,11)(13,14)/CRV:1.3,2.3,6.3,7.3,8.3,13.1,14.1,15.1/rA:27O1O1OO1NNCCCC3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s5s7;s2s6s7;s3s8;s9;s4s5s6;s13;s8;s8;s9;s9;s12;s12;s5;s6;s13;s3;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000213231 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H12N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1072999999999 0 1 AuxInfo=1/0/N:15,13,9,8,12,10,11,14,7,5,6,3,1,2,4/E:(6,7)(10,11)(13,14)/CRV:1.3,2.3,6.3,7.3,8.3,13.1,14.1,15.1/rA:27O1O1OO1NNCCCC3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s5s7;s2s6s7;s3s8;s9;s4s5s6;s13;s8;s8;s9;s9;s12;s12;s5;s6;s13;s3;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31996.inp" -scrdir="/scratch/" chk=000213231-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 000213231 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000233 0.000064 0.020223 0.005750 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.288617e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1033.7878095994 174 408 174 56 56 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 27 27 27 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 0 200.1072999999999 AuxInfo=1/0/N:15,13,9,8,12,10,11,14,7,5,6,3,1,2,4/E:(6,7)(10,11)(13,14)/CRV:1.3,2.3,6.3,7.3,8.3,13.1,14.1,15.1/rA:27O1O1OO1NNCCCC3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s5s7;s2s6s7;s3s8;s9;s4s5s6;s13;s8;s8;s9;s9;s12;s12;s5;s6;s13;s3;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.837731 0.000000 4.518561 4.420948 0.000000 4.645790 4.648203 7.154209 0.000000 2.310710 4.095622 5.522450 2.339417 0.000000 4.094455 2.311319 5.464165 2.338653 2.362744 0.000000 2.463132 2.459845 3.881114 4.228404 2.508931 2.513208 0.000000 2.926284 2.905818 2.485882 5.560078 3.756595 3.744482 1.551383 0.000000 3.196347 3.120863 5.063398 4.915559 3.346936 3.336152 1.600331 2.580330 0.000000 1.257496 3.751389 4.458987 3.660901 1.410757 2.845202 1.536448 2.543838 2.520452 0.000000 3.752711 1.258123 4.402292 3.656654 2.842517 1.407002 1.540069 2.533957 2.483245 2.583033 0.000000 3.400855 3.394138 1.468015 5.700442 4.086002 4.063594 2.591912 1.542498 3.986661 3.107337 3.098166 0.000000 3.165788 4.488731 5.347906 6.046485 4.148919 4.728942 2.616198 3.048229 1.513093 3.084114 3.874584 4.512143 0.000000 3.634570 3.637411 6.028942 1.254703 1.406364 1.407565 2.975946 4.315912 3.772279 2.525568 2.522572 4.563670 4.926644 0.000000 4.384411 5.203742 5.839046 7.328826 5.492941 5.854347 3.717746 3.781147 2.529549 4.389028 4.856506 5.281821 1.356292 6.203369 0.000000 2.671701 3.940760 2.744548 6.201701 4.138666 4.606527 2.173077 1.102467 2.787721 2.757891 3.480776 2.169751 2.662881 4.965076 3.277071 0.000000 3.964564 2.606132 2.715321 6.169623 4.595557 4.093212 2.157349 1.106944 2.746727 3.478930 2.714071 2.177699 3.295232 4.935293 3.708807 1.790308 0.000000 3.499928 3.501132 5.996105 4.328422 3.078422 3.111814 2.212362 3.525798 1.109914 2.704885 2.718959 4.790671 2.160379 3.343779 3.206965 3.780658 3.763225 0.000000 4.198014 2.749129 5.175204 5.504355 4.224650 3.621006 2.189588 2.831154 1.105379 3.457793 2.581061 4.250307 2.159492 4.385411 2.646949 3.197137 2.545971 1.786403 0.000000 2.874030 4.183191 2.040142 5.518884 3.764320 4.300239 2.919893 2.191893 4.371626 2.851945 3.608196 1.102732 4.752772 4.459822 5.658288 2.480060 3.096481 5.060741 4.868476 0.000000 4.022517 2.853217 2.130129 5.271942 4.087662 3.548811 2.811912 2.198377 4.291011 3.428440 2.722419 1.111657 5.122487 4.223769 5.947129 3.098928 2.574443 4.959309 4.435650 1.802827 0.000000 2.506778 5.116667 6.188089 2.536130 1.025688 3.280087 3.433361 4.574243 4.162576 2.085235 3.866148 4.803354 4.740316 2.067792 6.095659 4.803849 5.491364 3.816125 5.119327 4.285749 4.875586 0.000000 5.114729 2.511857 6.104874 2.533933 3.280139 1.025573 3.438628 4.559714 4.142239 3.868841 2.083981 4.777202 5.600984 2.068717 6.649758 5.496461 4.752249 3.854936 4.233683 5.094922 4.085251 4.108477 0.000000 2.546468 5.159269 5.551756 5.965037 3.882466 5.009157 2.936302 3.403862 2.234909 2.832287 4.342333 4.679248 1.098406 4.907736 2.125649 2.837870 3.936989 2.625363 3.126783 4.662548 5.379630 4.262025 5.961243 0.000000 5.187379 4.196412 0.990935 7.537273 6.036482 5.630533 4.119282 2.698081 5.151408 4.981653 4.452719 2.019541 5.515599 6.395036 5.852152 3.088112 2.508431 6.126073 5.049046 2.874039 2.392649 6.799747 6.171437 5.898506 0.000000 4.830311 6.257077 6.397613 8.169154 6.219012 6.833599 4.618249 4.554507 3.529175 5.081065 5.865942 5.973993 2.141223 7.064531 1.095485 3.844381 4.559566 4.131750 3.740250 6.245444 6.752078 6.703437 7.668680 2.468838 6.467932 0.000000 5.184307 4.988287 5.993644 7.694090 6.051525 5.994255 4.026191 4.010361 2.792429 4.994639 4.901011 5.522229 2.148634 6.563244 1.097450 3.711332 3.629405 3.496500 2.447293 6.083583 6.073643 6.766598 6.671822 3.115186 5.823905 1.867551 0.000000 C9H12N2O4 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 0 200.1072999999999 AuxInfo=1/0/N:15,13,9,8,12,10,11,14,7,5,6,3,1,2,4/E:(6,7)(10,11)(13,14)/CRV:1.3,2.3,6.3,7.3,8.3,13.1,14.1,15.1/rA:27O1O1OO1NNCCCC3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s5s7;s2s6s7;s3s8;s9;s4s5s6;s13;s8;s8;s9;s9;s12;s12;s5;s6;s13;s3;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6764876 0.4741050 0.3993717 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= 6555 NPrTT= 33762 LenC2= 6117 LenP2D= 20859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.05D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -759.200287813448 -758.670109447405 0.530178366044 -759.307099075436 -0.636989628032 -759.637450629030 -0.330351553594 -759.639285326553 -0.001834697523 -759.642345337798 -0.003060011245 -759.642515653020 -0.000170315222 -759.642619802274 -0.000104149254 -759.642633693455 -0.000013891181 -759.642543469661 0.000090223794 -759.642542151448 0.000001318213 -759.642543999554 -0.000001848106 -759.642543991590 0.000000007964 -759.642544014830 -0.000000023241 -759.642544017981 -0.000000003150 -759.642544018136 -0.000000000155 -759.642544018124 0.000000000012 -759.642544018146 -0.000000000021 -759.642544018 18 7.562060092419e+02 -3.843412096535e+03 1.293775733675e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 402653184 MDV= 286633452 LenX= 286633452 LenY= 286602735 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595592. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.87D-15 1.19D-09 XBig12= 2.97D+02 8.16D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.87D-15 1.19D-09 XBig12= 1.42D+02 2.27D+00. 81 vectors produced by pass 2 Test12= 7.87D-15 1.19D-09 XBig12= 5.73D-01 1.02D-01. 81 vectors produced by pass 3 Test12= 7.87D-15 1.19D-09 XBig12= 5.86D-04 4.39D-03. 56 vectors produced by pass 4 Test12= 7.87D-15 1.19D-09 XBig12= 1.56D-07 3.53D-05. 7 vectors produced by pass 5 Test12= 7.87D-15 1.19D-09 XBig12= 9.78D-12 2.86D-07. 3 vectors produced by pass 6 Test12= 7.87D-15 1.19D-09 XBig12= 1.69D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 390 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.061 -8.390 100.445 5.667 7.629 110.377 304.583 -7.413 150.666 13.002 27.710 223.578 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1435.500S 2017-11-17T10:27:54.000+01:00 -18.78708 -18.78641 -18.78585 -18.76372 -14.08494 -14.08402 -10.08349 -10.05372 -10.05280 -9.97526 -9.95109 -9.94219 -9.92394 -9.91563 -9.91054 -1.02539 -0.99844 -0.99640 -0.93028 -0.91091 -0.87411 -0.78816 -0.72236 -0.68011 -0.65013 -0.62728 -0.62487 -0.58733 -0.54733 -0.53653 -0.51272 -0.47902 -0.47015 -0.45543 -0.43539 -0.42496 -0.41863 -0.41249 -0.40929 -0.40022 -0.39088 -0.38317 -0.37717 -0.35643 -0.34553 -0.34086 -0.32823 -0.32083 -0.28396 -0.27829 -0.27792 -0.27558 -0.26216 -0.24484 -0.23702 -0.22402 -0.11012 -0.07479 -0.04376 -0.01820 0.02771 0.03700 0.05480 0.06550 0.08739 0.09537 0.10159 0.10496 0.11492 0.11984 0.12364 0.13217 0.13569 0.14567 0.14888 0.15069 0.16335 0.17097 0.17981 0.20413 0.21179 0.22278 0.22986 0.23663 0.24701 0.25558 0.27335 0.27876 0.28435 0.28817 0.29533 0.31118 0.31618 0.32854 0.33763 0.34426 0.35945 0.36261 0.39348 0.39760 0.40828 0.41417 0.41706 0.43552 0.44814 0.46089 0.47289 0.48537 0.50485 0.50912 0.51917 0.53556 0.54713 0.55845 0.56823 0.57687 0.60143 0.62642 0.66313 0.68253 0.68764 0.72760 0.74742 0.75700 0.78479 0.79635 0.80155 0.81571 0.82486 0.84244 0.84428 0.85190 0.85736 0.86788 0.87130 0.90564 0.95075 0.95871 0.97843 0.99306 1.03634 1.03935 1.06909 1.09069 1.13715 1.15500 1.16305 1.17803 1.19400 1.22495 1.25242 1.34017 1.38181 1.39124 1.48261 1.60528 1.64717 1.70671 1.74446 22.29548 22.36535 22.44528 22.46871 22.52832 22.61520 22.63119 22.65411 22.68317 31.42123 31.44694 41.48256 41.49321 41.52821 41.54835 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 O O O O N N C C C C C C C C C H H H H H H H H H H H H -0.207693 -0.208737 -0.428407 -0.215365 -0.375576 -0.369809 0.084838 -0.445997 -0.523933 0.156857 0.141187 -0.345587 -0.022659 0.155593 -0.585062 0.269233 0.218580 0.229019 0.256541 0.237415 0.199511 0.367950 0.369763 0.260855 0.335524 0.225856 0.220106 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 O O O O N N C C C C C C C C C -0.207693 -0.208737 -0.092883 -0.215365 -0.007627 -0.000046 0.084838 0.041815 -0.038374 0.156857 0.141187 0.091339 0.238196 0.155593 -0.139100 0.00000 1.34078776e-02 -7.01132849e-01 7.52756145e-01 1.59060816e+02 -8.39003737e+00 1.00444874e+02 5.66743810e+00 7.62878480e+00 1.10376586e+02 -15.4631 -0.0007 -0.0007 -0.0006 4.3352 6.6144 26.3373 62.5730 68.8303 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.8805 62.5259 68.7909 78.1845 98.3186 125.8831 137.6569 150.3472 169.4845 207.2135 262.5858 297.5082 301.9673 336.5139 358.6836 369.6226 383.5678 451.3688 483.3322 490.6810 587.0899 616.4617 634.4743 656.2878 687.2995 729.5105 756.5482 763.1614 779.7634 789.8437 878.7032 921.6785 933.1336 955.5509 959.0447 988.5577 995.9497 1006.5222 1048.5170 1079.7897 1096.7044 1141.8445 1173.5508 1206.2469 1252.7029 1282.7603 1293.7933 1302.6556 1309.6484 1322.3908 1350.6720 1362.6077 1376.1482 1377.0899 1389.1727 1429.3292 1444.3578 1461.4298 1477.2309 1614.1856 1649.3299 1657.0504 1678.4758 2954.2018 2968.4215 3011.4070 3050.8790 3072.7212 3089.5134 3097.2659 3120.1106 3199.9805 3516.9078 3518.8897 3557.5067 9.3448 3.6915 4.7132 2.7243 2.2783 3.6761 6.3483 8.6283 4.0413 4.0099 2.7704 2.5511 3.5761 1.4050 10.8083 4.1120 4.1056 2.8963 8.7510 5.4745 3.9001 2.5686 3.2402 2.5282 2.7849 3.6780 1.8943 3.3481 1.4156 1.7290 1.7454 3.4451 2.0607 1.7745 1.6485 3.5847 3.8264 1.2158 2.5117 2.3485 2.1568 2.2622 2.2665 2.0329 1.5494 1.4081 1.2786 1.3970 1.9199 1.4233 1.4112 6.2143 1.7452 1.7026 1.2463 1.1766 1.0845 1.1050 1.0821 6.9001 7.7830 4.8171 5.5334 1.0685 1.0627 1.0633 1.0984 1.0929 1.0609 1.1014 1.0940 1.1143 1.0759 1.0781 1.0663 0.0037 0.0085 0.0131 0.0098 0.0130 0.0343 0.0709 0.1149 0.0684 0.1014 0.1125 0.1330 0.1921 0.0937 0.8193 0.3310 0.3559 0.3477 1.2045 0.7766 0.7920 0.5751 0.7685 0.6416 0.7751 1.1533 0.6388 1.1489 0.5071 0.6355 0.7940 1.7243 1.0572 0.9546 0.8933 2.0640 2.2362 0.7257 1.6269 1.6133 1.5284 1.7378 1.8391 1.7427 1.4325 1.3651 1.2610 1.3967 1.9402 1.4664 1.5168 6.7981 1.9473 1.9023 1.4170 1.4162 1.3330 1.3905 1.3912 10.5929 12.4743 7.7931 9.1849 5.4941 5.5171 5.6814 6.0238 6.0794 5.9660 6.2250 6.2749 6.7228 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