Gaussian 09 GINC-KIMIK2068 CBGUSER 000262555 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 262.11219999999986 0 1 AuxInfo=1/0/N:18,15,16,11,17,12,14,13,19,8,10,9,1,2,3,6,7,4,5/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,15.1,16.1,17.1,18.1,19.1/rA:28OOO1O1O1O1O1NNNCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s4s5;s6s7;s8;s8;s1s11;s9s12;s12;s14;s10s16;s15s17;s2s3s13;s11;s11;s8;s13;s15;s16;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32002.inp" -scrdir="/scratch/" chk=000262555.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 000262555 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 13 27 19 28 19 9 9 10 10 11 12 22 14 17 13 20 21 14 15 19 23 16 18 24 17 25 18 26 1.4114 0.9921 1.3703 0.9999 1.203 1.2163 1.2327 1.2209 1.2194 1.4734 1.3668 1.043 1.4561 1.4671 1.5502 1.1186 1.1173 1.4385 1.4367 1.5318 1.1236 1.4098 1.3705 1.0946 1.3891 1.1065 1.4244 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 19 11 11 12 4 4 5 6 6 7 8 8 8 13 13 20 8 8 14 1 1 1 11 11 19 9 9 12 12 12 18 14 14 17 10 10 16 15 15 17 2 2 3 1 2 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 27 28 12 22 22 5 14 14 7 17 17 13 20 21 20 21 21 14 15 15 11 19 23 19 23 23 12 16 16 18 24 24 17 25 25 16 18 18 17 26 26 3 13 13 111.945 113.0932 123.6401 116.1512 120.0292 123.5891 118.4059 118.005 125.0315 117.3414 117.627 111.4298 108.1121 110.4429 109.1659 111.1402 106.3658 120.8189 121.2524 117.9254 111.1779 109.7306 103.1512 109.9552 112.1548 110.4916 123.0438 117.0076 119.9481 121.2293 119.5427 119.224 120.3399 119.3923 120.2678 120.3452 119.2192 120.4353 120.1116 121.3927 118.4952 121.914 109.6126 128.4613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 28 28 12 12 12 22 22 22 11 11 22 22 4 4 5 5 6 6 7 7 8 8 8 20 20 20 21 21 21 8 8 15 15 8 8 14 14 1 1 11 11 23 23 9 9 12 12 12 12 24 24 14 14 25 25 10 10 16 16 1 1 1 2 2 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 19 19 11 11 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 16 16 16 16 18 18 18 18 17 17 17 17 18 18 18 18 11 19 23 3 13 13 20 21 13 20 21 14 15 14 15 12 16 12 16 16 18 16 18 1 19 23 1 19 23 1 19 23 9 16 9 16 18 24 18 24 2 3 2 3 2 3 17 25 17 25 17 26 17 26 10 18 10 18 15 26 15 26 -78.3241 43.532 161.2888 3.1363 -178.0276 -79.3727 160.6634 44.6677 95.7467 -24.2171 -140.2128 -178.827 0.5067 6.2336 -174.4327 179.6127 -0.1525 -0.3988 179.8359 -179.967 -0.1851 0.0646 179.8465 -94.7089 143.5658 20.2017 24.6306 -97.0947 139.5411 141.6455 19.9202 -103.4439 -1.4977 178.261 179.1469 -1.0944 -178.2664 2.4647 1.086 -178.1829 161.8737 -19.388 -75.5423 103.196 48.7899 -132.4718 -179.8415 0.1368 0.3856 -179.6361 -0.3531 179.8991 178.9181 -0.8297 -179.8439 0.3768 0.1779 -179.6013 179.8193 -0.4257 -0.399 179.356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 46179 LenC2= 7560 LenP2D= 24922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.95D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00167 0.00400 0.00690 0.00805 0.01032 0.01298 0.01523 0.01611 0.01678 0.01854 0.01946 0.02040 0.02076 0.02094 0.02115 0.02221 0.03860 0.04252 0.04375 0.05197 0.05516 0.05638 0.07976 0.09191 0.09687 0.09860 0.12698 0.15193 0.15838 0.15955 0.16005 0.16010 0.16241 0.17477 0.19053 0.21235 0.22348 0.22641 0.22737 0.24177 0.24435 0.24737 0.24882 0.24991 0.25002 0.25033 0.25152 0.27662 0.28982 0.30052 0.31320 0.31706 0.31922 0.33031 0.33753 0.34198 0.34385 0.35877 0.36582 0.37146 0.40718 0.40832 0.41370 0.42840 0.44389 0.46348 0.47732 0.49184 0.49603 0.50269 0.53617 0.67482 0.87848 0.90562 0.95309 0.97614 1.01678 RFO step: Lambda=-2.55760488D-07. 1 2 3 0.00241001 0.00000384 0.00000000 0.00000193 0.00000088 0.00000088 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 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 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 2.74101 1.88276 2.62435 1.88127 2.36426 2.43256 2.47814 2.44758 2.44185 2.75750 2.58833 1.95368 2.77192 2.78107 2.95419 2.08505 2.08481 2.74353 2.72199 2.88451 2.09250 2.66401 2.63074 2.06496 2.64540 2.06551 2.68550 2.06592 1.89600 1.93344 2.18307 2.09010 2.00389 2.13256 2.07982 2.07080 2.16687 2.05232 2.06399 1.94874 1.88247 1.93773 1.88412 1.91973 1.88889 2.13098 2.12133 2.03082 1.91166 1.92903 1.89693 1.93834 1.89815 1.88888 2.13099 2.02928 2.12291 2.12834 2.08400 2.07084 2.08302 2.09095 2.10922 2.08493 2.08530 2.11295 2.08830 2.11893 2.07594 2.16672 1.95209 2.16432 -2.03776 0.10335 2.17384 0.02229 -3.13003 -1.47116 2.74475 0.67804 1.54526 -0.52201 -2.58873 3.11512 -0.03851 0.09323 -3.06040 3.12121 -0.01756 -0.01944 3.12498 3.14121 -0.00318 0.00017 3.13897 -1.12050 3.02711 0.95033 0.94578 -1.18979 3.01661 3.00329 0.86772 -1.20906 -0.01260 3.12602 3.14044 -0.00413 -3.12296 0.02186 0.00726 -3.13111 3.06308 -0.08922 -1.09463 2.03625 0.98770 -2.16460 3.13829 -0.00186 -0.00049 -3.14064 -0.00570 3.14095 3.13269 -0.00384 3.14109 0.00234 -0.00196 -3.14071 -3.13806 -0.00140 0.00069 3.13735 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00009 0.00023 -0.00001 -0.00001 0.00005 -0.00001 0.00000 -0.00004 0.00006 0.00002 0.00001 0.00000 0.00008 0.00004 0.00003 0.00000 -0.00003 -0.00001 -0.00001 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00002 0.00008 -0.00004 -0.00004 0.00001 -0.00006 0.00005 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00004 0.00000 0.00005 -0.00002 -0.00004 0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00002 0.00012 -0.00010 -0.00002 0.00003 -0.00004 0.00000 0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00003 0.00000 -0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00004 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00005 0.00017 0.00000 -0.00008 0.00000 0.00019 0.00002 0.00002 -0.00001 -0.00006 0.00002 -0.00023 -0.00009 0.00008 -0.00004 0.00006 0.00013 0.00000 0.00005 -0.00016 -0.00005 -0.00003 0.00000 -0.00001 0.00003 0.00004 0.00001 -0.00014 0.00003 0.00002 0.00023 -0.00021 -0.00004 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00005 -0.00002 0.00002 0.00008 -0.00008 -0.00004 0.00004 -0.00001 -0.00003 0.00032 0.00004 -0.00010 -0.00046 -0.00003 0.00023 0.00014 -0.00006 -0.00009 0.00007 -0.00008 0.00001 0.00013 -0.00008 -0.00005 0.00004 0.00003 -0.00007 -0.00001 0.00004 -0.00003 0.00010 -0.00018 0.00008 0.00352 0.00319 0.00343 -0.00021 -0.00057 0.00211 0.00200 0.00205 0.00262 0.00251 0.00256 -0.00016 -0.00024 -0.00068 -0.00076 0.00032 0.00044 0.00052 0.00064 -0.00001 0.00007 -0.00003 0.00004 0.00061 0.00065 0.00066 0.00066 0.00070 0.00071 0.00061 0.00064 0.00066 0.00028 0.00015 0.00035 0.00023 -0.00010 -0.00028 -0.00018 -0.00036 -0.00067 -0.00102 -0.00054 -0.00089 -0.00071 -0.00106 -0.00020 -0.00017 -0.00009 -0.00005 -0.00001 -0.00006 0.00016 0.00011 -0.00005 -0.00012 -0.00008 -0.00016 0.00010 0.00014 0.00017 0.00022 0.00004 0.00007 -0.00003 -0.00002 -0.00001 -0.00008 0.00020 -0.00002 -0.00001 0.00010 -0.00006 -0.00002 -0.00003 0.00018 0.00005 0.00001 -0.00001 0.00003 0.00003 0.00012 0.00008 0.00001 -0.00001 0.00001 -0.00005 0.00001 0.00003 -0.00001 0.00016 0.00002 0.00011 -0.00015 -0.00006 0.00003 0.00004 -0.00006 0.00006 -0.00006 -0.00001 0.00016 -0.00021 -0.00003 0.00021 -0.00017 0.00004 0.00006 -0.00006 0.00000 -0.00017 -0.00020 0.00035 -0.00004 0.00021 -0.00012 0.00003 0.00003 -0.00007 0.00005 -0.00018 0.00013 0.00005 -0.00005 0.00000 -0.00001 -0.00002 0.00003 -0.00007 0.00006 0.00001 0.00008 0.00003 -0.00011 -0.00210 -0.00240 -0.00246 -0.00022 0.00035 0.00150 0.00128 0.00137 0.00053 0.00032 0.00041 -0.00171 -0.00161 -0.00078 -0.00069 0.00091 0.00071 0.00112 0.00093 0.00020 0.00026 0.00018 0.00023 -0.00232 -0.00192 -0.00188 -0.00236 -0.00195 -0.00191 -0.00228 -0.00187 -0.00183 0.00004 0.00024 -0.00005 0.00016 -0.00022 -0.00052 -0.00014 -0.00043 0.00200 0.00256 0.00161 0.00218 0.00177 0.00234 0.00013 0.00008 -0.00007 -0.00012 0.00002 -0.00009 0.00031 0.00021 0.00000 -0.00006 0.00005 0.00000 0.00002 0.00013 0.00008 0.00018 0.00000 0.00002 0.00014 -0.00001 -0.00009 -0.00008 0.00039 0.00000 0.00001 0.00009 -0.00013 0.00000 -0.00027 0.00009 0.00012 -0.00003 0.00005 0.00016 0.00003 0.00017 -0.00008 -0.00004 -0.00004 0.00002 -0.00007 0.00004 0.00007 0.00000 0.00001 0.00005 0.00014 0.00008 -0.00027 -0.00001 0.00004 -0.00004 0.00008 -0.00006 -0.00002 0.00021 -0.00023 0.00000 0.00029 -0.00025 0.00000 0.00009 -0.00007 -0.00002 0.00015 -0.00016 0.00025 -0.00050 0.00018 0.00011 0.00018 -0.00002 -0.00016 0.00012 -0.00026 0.00014 0.00019 -0.00014 -0.00005 0.00003 0.00001 -0.00004 -0.00009 0.00010 -0.00002 0.00018 -0.00015 -0.00003 0.00142 0.00078 0.00097 -0.00043 -0.00022 0.00360 0.00328 0.00343 0.00315 0.00282 0.00297 -0.00187 -0.00186 -0.00145 -0.00144 0.00123 0.00115 0.00164 0.00156 0.00019 0.00032 0.00015 0.00028 -0.00171 -0.00127 -0.00122 -0.00169 -0.00125 -0.00120 -0.00167 -0.00123 -0.00118 0.00031 0.00040 0.00030 0.00039 -0.00033 -0.00080 -0.00032 -0.00079 0.00133 0.00155 0.00107 0.00128 0.00106 0.00127 -0.00007 -0.00009 -0.00015 -0.00017 0.00001 -0.00014 0.00048 0.00032 -0.00005 -0.00018 -0.00003 -0.00016 0.00012 0.00027 0.00025 0.00040 2.74101 1.88278 2.62450 1.88126 2.36417 2.43248 2.47853 2.44758 2.44185 2.75759 2.58820 1.95368 2.77165 2.78117 2.95431 2.08502 2.08486 2.74368 2.72202 2.88467 2.09242 2.66397 2.63070 2.06498 2.64533 2.06555 2.68556 2.06592 1.89602 1.93350 2.18320 2.09018 2.00363 2.13255 2.07987 2.07077 2.16694 2.05227 2.06398 1.94895 1.88223 1.93772 1.88441 1.91948 1.88889 2.13107 2.12126 2.03080 1.91181 1.92887 1.89718 1.93784 1.89833 1.88899 2.13117 2.02926 2.12276 2.12846 2.08374 2.07098 2.08320 2.09081 2.10917 2.08496 2.08530 2.11292 2.08822 2.11903 2.07592 2.16690 1.95194 2.16429 -2.03634 0.10413 2.17481 0.02186 -3.13025 -1.46756 2.74803 0.68146 1.54841 -0.51919 -2.58576 3.11325 -0.04036 0.09177 -3.06184 3.12244 -0.01641 -0.01780 3.12654 3.14140 -0.00286 0.00032 3.13924 -1.12221 3.02584 0.94911 0.94409 -1.19105 3.01541 3.00162 0.86649 -1.21024 -0.01229 3.12641 3.14074 -0.00374 -3.12328 0.02107 0.00694 -3.13189 3.06442 -0.08768 -1.09357 2.03753 0.98877 -2.16333 3.13822 -0.00195 -0.00064 -3.14081 -0.00569 3.14081 3.13317 -0.00352 3.14105 0.00217 -0.00199 -3.14087 -3.13794 -0.00113 0.00094 3.13775 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000231 0.000034 0.009443 0.002409 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.595754e-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 1 1 2 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 13 27 19 28 19 9 9 10 10 11 12 22 14 17 13 20 21 14 15 19 23 16 18 24 17 25 18 26 1.4505 0.9963 1.3887 0.9955 1.2511 1.2873 1.3114 1.2952 1.2922 1.4592 1.3697 1.0338 1.4668 1.4717 1.5633 1.1034 1.1032 1.4518 1.4404 1.5264 1.1073 1.4097 1.3921 1.0927 1.3999 1.093 1.4211 1.0932 -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 = 0.0002|-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 = 0.0001|-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 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 13 19 11 11 12 4 4 5 6 6 7 8 8 8 13 13 20 8 8 14 1 1 1 11 11 19 9 9 12 12 12 18 14 14 17 10 10 16 15 15 17 2 2 3 1 2 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 27 28 12 22 22 5 14 14 7 17 17 13 20 21 20 21 21 14 15 15 11 19 23 19 23 23 12 16 16 18 24 24 17 25 25 16 18 18 17 26 26 3 13 13 108.6331 110.7782 125.0804 119.7536 114.8145 122.1865 119.1652 118.6483 124.1524 117.5895 118.2581 111.6549 107.8574 111.0236 107.9523 109.9923 108.2255 122.0962 121.543 116.3575 109.5302 110.5254 108.6862 111.0585 108.7559 108.2248 122.0965 116.2693 121.6339 121.9451 119.4043 118.6504 119.3481 119.8027 120.8492 119.4579 119.4786 121.0632 119.651 121.4056 118.9427 124.1442 111.8464 124.0064 -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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 27 28 28 12 12 12 22 22 22 11 11 22 22 4 4 5 5 6 6 7 7 8 8 8 20 20 20 21 21 21 8 8 15 15 8 8 14 14 1 1 11 11 23 23 9 9 12 12 12 12 24 24 14 14 25 25 10 10 16 1 1 1 2 2 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 13 13 13 19 19 11 11 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 16 16 16 16 18 18 18 18 17 17 17 17 18 18 18 11 19 23 3 13 13 20 21 13 20 21 14 15 14 15 12 16 12 16 16 18 16 18 1 19 23 1 19 23 1 19 23 9 16 9 16 18 24 18 24 2 3 2 3 2 3 17 25 17 25 17 26 17 26 10 18 10 18 15 26 15 -116.7553 5.9216 124.5516 1.2772 -179.3376 -84.2913 157.2628 38.8485 88.5369 -29.909 -148.3233 178.4833 -2.2062 5.3415 -175.3481 178.832 -1.0061 -1.1139 179.048 179.978 -0.1822 0.0098 179.8496 -64.2 173.4406 54.45 54.1892 -68.1701 172.8392 172.0758 49.7165 -69.2742 -0.722 179.1075 179.9338 -0.2367 -178.9322 1.2527 0.4159 -179.3992 175.5018 -5.112 -62.7178 116.6683 56.5913 -124.0226 179.8109 -0.1064 -0.0281 -179.9454 -0.3264 179.9634 179.49 -0.2201 179.9714 0.1343 -0.1122 -179.9494 -179.7975 -0.0802 0.0397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.11219999999986 AuxInfo=1/0/N:18,15,16,11,17,12,14,13,19,8,10,9,1,2,3,6,7,4,5/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,15.1,16.1,17.1,18.1,19.1/rA:28OOO1O1O1O1O1NNNCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s4s5;s6s7;s8;s8;s1s11;s9s12;s12;s14;s10s16;s15s17;s2s3s13;s11;s11;s8;s13;s15;s16;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.575341 0.000000 2.808953 2.251193 0.000000 6.858937 7.643908 8.772574 0.000000 5.059070 6.481878 7.167775 2.158186 0.000000 8.571652 6.537131 8.721060 6.155392 7.026574 0.000000 8.957115 7.721730 9.722557 4.772427 6.206565 2.164867 0.000000 3.265225 3.973518 4.741979 4.145446 2.593510 6.306072 6.333501 0.000000 5.710611 6.538401 7.584335 1.216292 1.232675 5.988885 5.009613 2.933316 0.000000 8.161784 6.616393 8.684043 4.983132 6.023690 1.220893 1.219390 5.663403 4.920095 0.000000 2.444656 3.033950 3.395422 5.618041 3.951194 7.024249 7.420115 1.473407 4.404624 6.591006 0.000000 4.266028 4.080628 5.417782 3.623014 2.821785 4.966794 4.991257 1.366822 2.544407 4.296914 2.504079 0.000000 1.411440 2.373437 2.467034 6.367933 4.783585 7.313427 7.872645 2.498644 5.191089 6.988442 1.550236 3.254961 0.000000 5.379608 5.446709 6.813033 2.298856 2.307687 4.727301 4.145769 2.439714 1.456129 3.774049 3.819383 1.438517 4.544085 0.000000 4.676731 3.288618 5.098240 4.761853 4.250222 4.097419 4.721573 2.443349 3.826357 3.752201 2.928453 1.436714 3.389162 2.463591 0.000000 6.537591 6.033623 7.704417 2.681404 3.557013 3.558686 2.736873 3.717060 2.443805 2.478123 4.969774 2.466091 5.576410 1.409775 2.815652 0.000000 6.779494 5.520862 7.460502 4.070464 4.730762 2.299600 2.301802 4.196573 3.730804 1.467065 5.161503 2.830001 5.628338 2.428076 2.421948 1.389120 0.000000 5.947068 4.188903 6.226409 4.939288 5.009736 2.727735 3.583236 3.692600 4.277513 2.494235 4.298564 2.446269 4.662769 2.822804 1.370519 2.441937 1.424363 0.000000 2.408002 1.370263 1.203044 7.682730 6.203944 7.595701 8.532197 3.735119 6.512091 7.509720 2.524008 4.276159 1.531824 5.665866 3.926134 6.515988 6.271544 5.064136 0.000000 2.492505 3.874261 3.640843 6.031471 4.122885 8.055456 8.337365 2.108774 4.828620 7.569151 1.118596 3.369889 2.189317 4.529124 3.981891 5.788481 6.123284 5.343101 3.085494 0.000000 3.322047 2.689730 3.378178 6.111168 4.653464 6.702852 7.332249 2.137574 4.933342 6.409494 1.117288 2.750482 2.213798 4.131782 2.733776 5.094965 5.055717 4.027024 2.543271 1.789943 0.000000 3.434689 4.894156 5.373632 3.766728 1.845586 7.025058 6.771185 1.043000 2.578464 6.254980 2.147884 2.093539 3.078473 2.649218 3.386812 4.049559 4.804504 4.535613 4.467318 2.322404 2.979403 0.000000 1.994052 2.583111 3.237484 5.905264 4.582224 6.671403 7.172180 2.568392 4.806229 6.323082 2.231455 2.947339 1.123585 4.083757 3.033813 4.985794 5.017469 4.152103 2.194074 3.058377 2.884923 3.153932 0.000000 4.247751 2.261355 4.159018 5.747093 4.953017 4.752586 5.680399 2.694626 4.727425 4.624268 2.579586 2.193896 2.853879 3.459057 1.094612 3.910066 3.412671 2.131045 3.028192 3.657948 2.155807 3.730175 2.712394 0.000000 7.438078 7.127293 8.765482 2.341275 3.862899 3.915015 2.444167 4.612981 2.635248 2.705899 5.951132 3.467078 6.570484 2.177873 3.922169 1.106542 2.168787 3.448072 7.579102 6.696511 6.131689 4.767507 5.946871 5.016530 0.000000 6.524102 4.178449 6.370947 6.003558 6.097543 2.397119 3.893929 4.597495 5.375217 2.683388 4.961177 3.452518 5.177153 3.921341 2.157715 3.422962 2.175015 1.099124 5.275692 6.030427 4.529500 5.509798 4.691683 2.477567 4.335540 0.000000 0.992079 3.837809 2.492245 7.640737 5.737438 9.314359 9.780965 3.883717 6.470010 8.949190 2.807855 4.982576 2.005737 6.160023 5.339480 7.346809 7.557571 6.647906 2.507766 2.550324 3.524378 4.037720 2.846718 4.787501 8.269018 7.169672 0.000000 4.358017 0.999939 2.401179 8.586436 7.462912 6.942915 8.330733 4.934720 7.495008 7.176440 3.928924 5.002332 3.280879 6.355727 4.078684 6.847611 6.201495 4.813856 1.988050 4.678225 3.446417 5.864114 3.528968 3.018327 7.944053 4.597465 4.477963 0.000000 0.5306480 0.2156950 0.1577667 -18.79814 -18.79612 -14.23789 -14.22527 -14.06392 -10.07595 -10.01135 -10.00861 -9.98815 -9.98525 -9.97645 -9.95734 -9.95403 -9.94448 -1.18721 -1.17614 -1.08193 -1.01600 -1.00581 -0.99856 -0.98402 -0.91298 -0.83804 -0.78267 -0.75190 -0.73542 -0.67663 -0.67278 -0.63385 -0.60189 -0.58340 -0.55802 -0.53573 -0.51862 -0.51716 -0.50683 -0.50623 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0.91869 0.94257 0.95916 0.98178 1.00648 1.02221 1.04566 1.06387 1.07956 1.09431 1.12365 1.17578 1.21803 1.24352 1.29021 1.32419 1.34333 1.37720 1.45328 1.49046 1.55097 1.58342 1.60354 1.65703 1.68754 1.78543 1.82345 22.22151 22.33870 22.49773 22.53191 22.54991 22.57164 22.62799 22.69275 22.75349 31.31744 31.34407 31.49557 41.41014 41.46406 41.46881 41.48379 41.48980 41.57880 41.60303 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.85150 -18.81327 -18.81131 -18.80922 -18.79871 -18.79814 -18.79612 -14.23789 -14.22527 -14.06392 -10.07595 -10.01135 -10.00861 -9.98815 -9.98525 -9.97645 -9.95734 -9.95403 -9.94448 -1.18721 -1.17614 -1.08193 -1.01600 -1.00581 -0.99856 -0.98402 -0.91298 -0.83804 -0.78267 -0.75190 -0.73542 -0.67663 -0.67278 -0.63385 -0.60189 -0.58340 -0.55802 -0.53573 -0.51862 -0.51716 -0.50683 -0.50623 -0.49340 -0.49008 -0.47665 -0.47259 -0.45834 -0.45192 -0.44359 -0.43623 -0.42291 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10.4745 4.3345 -34.6274 -6208.2263 -1978.2243 -431.3555 91.1340 106.4517 -57.6168 340.7553 85.4981 295.4009 -1312.8958 -968.0973 -405.5186 116.3468 70.7184 -0.4131 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 0 262.11219999999986 AuxInfo=1/0/N:18,15,16,11,17,12,14,13,19,8,10,9,1,2,3,6,7,4,5/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,15.1,16.1,17.1,18.1,19.1/rA:28OOO1O1O1O1O1NNNCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s4s5;s6s7;s8;s8;s1s11;s9s12;s12;s14;s10s16;s15s17;s2s3s13;s11;s11;s8;s13;s15;s16;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.675531 0.000000 2.755554 2.333306 0.000000 6.325550 8.376580 8.788570 0.000000 4.458169 6.823589 6.894161 2.274891 0.000000 8.413210 7.947646 9.659753 6.262485 7.177199 0.000000 8.624768 9.053827 10.412548 4.782554 6.311035 2.286129 0.000000 2.963960 4.268066 4.786552 4.244396 2.622958 6.395867 6.418385 0.000000 5.148159 7.125751 7.536300 1.287255 1.311377 6.064285 5.029845 2.960166 0.000000 7.862817 7.922907 9.422587 5.010427 6.104868 1.295205 1.292169 5.698574 4.921806 0.000000 2.462487 2.975152 3.512036 5.701674 3.946391 7.125950 7.522106 1.459205 4.415887 6.641730 0.000000 3.943312 4.797397 5.726580 3.708377 2.868154 5.055904 5.074952 1.369684 2.553909 4.328994 2.510511 0.000000 1.450480 2.415824 2.455886 6.429685 4.725817 7.522910 8.044532 2.501342 5.182491 7.128493 1.563288 3.318784 0.000000 4.928552 6.230962 7.030895 2.376758 2.390768 4.793279 4.182351 2.469203 1.466837 3.771338 3.841068 1.451812 4.589713 0.000000 4.547700 4.343256 5.788170 4.833498 4.300702 4.164027 4.805381 2.452558 3.828661 3.773158 2.962418 1.440414 3.547348 2.457524 0.000000 6.114346 7.054713 8.103776 2.721777 3.636940 3.635841 2.773069 3.754003 2.443231 2.480294 5.008775 2.498403 5.660711 1.409732 2.832152 0.000000 6.473094 6.716516 8.099065 4.121613 4.811780 2.368328 2.374070 4.226939 3.736893 1.471681 5.203022 2.857341 5.753828 2.425174 2.432080 1.399886 0.000000 5.797286 5.446765 7.038431 5.006602 5.087570 2.772294 3.658672 3.726663 4.289329 2.498748 4.354538 2.476850 4.839231 2.824107 1.392129 2.456053 1.421104 0.000000 2.446715 1.388749 1.251112 7.921887 6.170399 8.440686 9.247602 3.838055 6.660753 8.226444 2.547284 4.638694 1.526415 5.999531 4.574596 7.002209 6.915509 5.813622 0.000000 2.644847 3.440190 3.486741 6.098564 4.098426 8.121853 8.403787 2.081852 4.828290 7.584930 1.103361 3.348361 2.173608 4.530342 3.977495 5.799258 6.131296 5.361095 2.833802 0.000000 3.410797 2.594762 3.816676 6.223203 4.694573 6.766119 7.432606 2.121667 4.969114 6.441357 1.103233 2.738626 2.200068 4.154694 2.709336 5.132742 5.075345 4.036044 2.718290 1.787721 0.000000 3.041945 5.075669 5.205902 3.780770 1.794528 7.045622 6.759054 1.033844 2.523259 6.207882 2.166899 2.033087 3.057489 2.593362 3.350025 3.996080 4.756419 4.508363 4.435324 2.369246 3.007817 0.000000 2.087863 2.642823 3.165441 6.250538 4.874436 6.703157 7.324937 2.706640 5.070284 6.375693 2.187047 3.061291 1.107304 4.273959 3.015295 5.144723 5.083378 4.145895 2.147853 3.080581 2.584337 3.387657 0.000000 4.319789 3.358514 5.050520 5.823547 4.998348 4.801109 5.762556 2.702140 4.734107 4.639855 2.625152 2.194177 3.075472 3.456488 1.092732 3.924684 3.416581 2.142622 3.803404 3.662008 2.095468 3.719187 2.592261 0.000000 6.936613 8.123085 9.075873 2.353890 3.934960 3.989987 2.456901 4.636814 2.627927 2.705949 5.972704 3.484319 6.621224 2.171108 3.925173 1.093022 2.173383 3.450027 8.010237 6.692995 6.162067 4.700018 6.120447 5.017687 0.000000 6.465158 5.548623 7.370589 6.063831 6.167740 2.423709 3.977347 4.621816 5.381358 2.693984 5.014321 3.473527 5.376394 3.916916 2.172402 3.433623 2.172188 1.093240 6.133436 6.043906 4.524512 5.480883 4.613994 2.485871 4.336931 0.000000 0.996315 3.730964 2.185502 7.257890 5.306082 9.316630 9.604504 3.834645 6.085933 8.815266 3.092742 4.884776 2.004993 5.908780 5.417957 7.104316 7.430835 6.687049 2.357641 3.035144 3.949754 3.885826 2.761236 5.064833 7.931285 7.291181 0.000000 4.413598 0.995527 2.446472 9.363935 7.768342 8.740659 9.959589 5.223980 8.108066 8.798997 3.877221 5.782503 3.293428 7.220419 5.282559 8.027943 7.637861 6.329600 1.974997 4.186699 3.460970 6.001751 3.561867 4.259794 9.101592 6.333873 4.282469 0.000000 0.5598019 0.1899853 0.1474314 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= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 46179 LenC2= 7473 LenP2D= 24495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.19D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 199 200 200 200 200 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1037.21444668875 -1037.35639233648 -0.141945647724 -1037.57742680874 -0.221034472264 -1034.48073969935 3.096687109393 -1037.51398008242 -3.033240383074 -1037.65610072092 -0.142120638504 -1037.70679095703 -0.050690236102 -1037.67717092559 0.029620031437 -1037.76402919306 -0.086858267467 -1037.77002806322 -0.005998870164 -1037.77086368720 -0.000835623982 -1037.77137311210 -0.000509424895 -1037.77141252105 -0.000039408957 -1037.77141618234 -0.000003661285 -1037.77143743510 -0.000021252763 -1037.77143743092 0.000000004180 -1037.77143764442 -0.000000213499 -1037.77143771118 -0.000000066754 -1037.77143775326 -0.000000042081 -1037.77143776005 -0.000000006798 -1037.77143776021 -0.000000000159 -1037.77143776025 -0.000000000033 -1037.77143776025 -0.000000000002 -1037.77143776025 -0.000000000002 -1037.77143776 24 1.034743235387e+03 -5.301526515004e+03 1.794309838695e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 402653184 MDV= 166264575 LenX= 166264575 LenY= 166220870 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.57828356e+00 -1.27994043e+00 -7.40419228e-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 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.019883774 0.025569228 0.004736476 -0.021295801 -0.020752209 0.005608799 0.071150850 -0.003420508 -0.008571288 -0.087574955 0.045943033 0.006193616 0.080461835 0.043730108 -0.029645602 0.005617346 -0.095181554 0.025934563 -0.081374038 0.056751910 0.001614853 0.023399050 0.005502094 -0.009650903 0.004939360 -0.069080687 0.018196044 0.059971876 0.032537918 -0.022294715 -0.012227524 -0.004738109 -0.011328150 0.002937073 0.009384466 -0.003804915 -0.001559706 -0.006184386 0.010323696 -0.005708956 -0.021638920 0.008043068 0.016306904 0.005682956 -0.006829943 -0.012041352 0.013619724 -0.000754034 0.018180760 -0.002165399 -0.003428294 -0.018811284 -0.011773008 0.007477638 -0.054323148 0.010820642 0.008283031 -0.004842599 -0.003610110 0.007821550 -0.001597171 0.006295164 0.002763389 -0.010776245 -0.012243506 0.003794410 0.003242205 -0.008767471 -0.013275303 -0.001730532 0.001571404 0.000877318 0.006951096 -0.004385942 -0.000335401 0.000225340 0.003495050 -0.001004509 0.000074101 -0.002181080 0.000992982 0.000521739 0.005219192 -0.001738375 0.095181554 0.027478471 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1037.81009905023 -1037.81013743922 -0.000038388990 -1037.81031534165 -0.000177902428 -1037.81028661376 0.000028727897 -1037.81031489394 -0.000028280187 -1037.81031684099 -0.000001947049 -1037.81031698473 -0.000000143736 -1037.81031702584 -0.000000041111 -1037.81031702793 -0.000000002092 -1037.81031702887 -0.000000000941 -1037.81031702900 -0.000000000128 -1037.81031702900 -0.000000000002 -1037.81031703 12 1.033475221945e+03 -5.239554745985e+03 1.764224392978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 402653184 MDV= 166264575 LenX= 166264575 LenY= 166220870 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.863833 -18.821249 -18.815448 -18.813986 -18.803433 -18.803423 -18.794539 -14.227310 -14.215891 -14.068138 -10.086996 -10.019456 -10.012427 -10.001278 -9.988795 -9.986311 -9.964607 -9.963186 -9.956960 -1.122690 -1.112597 -1.070825 -0.995782 -0.968513 -0.966712 -0.957238 -0.916741 -0.840654 -0.781988 -0.756023 -0.739114 -0.680646 -0.675959 -0.639390 -0.600656 -0.586374 -0.563567 -0.531398 -0.523019 -0.510099 -0.495192 -0.485381 -0.484939 -0.482670 -0.473328 -0.471106 -0.454376 -0.448963 -0.446089 -0.438451 -0.423087 -0.419108 -0.409755 -0.396452 -0.383589 -0.375497 -0.365562 -0.330074 -0.324199 -0.323939 -0.290443 -0.287494 -0.281221 -0.274700 -0.270350 -0.261882 -0.260974 -0.255477 -0.242514 -0.231043 -0.153403 -0.141168 -0.102146 -0.075389 -0.051184 -0.009940 0.022058 0.029072 0.051226 0.061551 0.063370 0.073143 0.080726 0.086045 0.100186 0.105941 0.121313 0.130154 0.132173 0.138784 0.143727 0.149510 0.154746 0.171857 0.186558 0.194635 0.198583 0.220947 0.228942 0.234548 0.252117 0.258641 0.261250 0.263956 0.276840 0.288095 0.293380 0.297860 0.311015 0.314529 0.325670 0.330517 0.340014 0.348414 0.353142 0.355592 0.362136 0.372011 0.372253 0.387500 0.405408 0.427115 0.429905 0.448412 0.464978 0.468258 0.485140 0.496462 0.520112 0.521151 0.532392 0.539274 0.549679 0.553000 0.561107 0.575365 0.580053 0.591507 0.595266 0.604808 0.610589 0.656739 0.661447 0.669476 0.678164 0.685416 0.689860 0.717667 0.724693 0.732612 0.747951 0.764015 0.787187 0.796907 0.806243 0.817625 0.833212 0.839277 0.856204 0.870950 0.897368 0.914677 0.924437 0.936050 0.949004 0.974641 0.995678 1.012471 1.028777 1.055202 1.077491 1.118939 1.147283 1.155905 1.184841 1.227775 1.271648 1.305632 1.341569 1.385751 1.417612 1.489456 1.535872 1.557600 1.575911 1.627355 1.682822 1.719922 1.766623 22.212065 22.334806 22.495975 22.524089 22.541156 22.567428 22.613738 22.668615 22.726778 31.322436 31.349567 31.491638 41.404240 41.439360 41.445750 41.457566 41.493906 41.534340 41.561457 29.116029 29.117214 29.116829 29.116633 29.116026 29.117687 29.118140 22.047029 22.046822 22.044619 15.956489 15.956254 15.958316 15.953838 15.953828 15.957490 15.952762 15.954002 15.954120 2.478980 2.489364 2.508546 2.752342 2.633392 2.737512 2.812913 1.929086 1.667862 1.897729 1.768473 1.781220 1.841381 2.051215 1.832479 1.829039 1.586625 2.056168 1.610132 1.749325 1.949905 2.015325 1.748411 1.702122 1.810316 1.709425 2.206994 2.040425 1.772036 2.305323 1.454706 1.871945 1.668529 1.697102 1.957884 1.345675 1.634931 1.506141 2.141699 1.887794 2.178950 2.389094 1.519866 2.281851 2.400216 2.412343 2.372372 2.224606 2.591087 2.584089 1.788540 2.458354 2.438680 2.340109 1.718403 2.050811 1.618839 1.868891 2.675939 1.621040 1.917789 3.021529 1.800126 2.087761 1.684146 2.346427 1.950372 1.681213 1.736954 2.158261 2.119274 2.016011 2.200388 2.212139 2.267776 1.522541 2.311500 2.396019 2.208924 2.286670 1.440514 1.622351 1.767001 2.509380 1.730493 1.574781 1.485264 1.792164 1.685445 1.813958 1.814793 1.843019 1.684595 1.848507 2.363795 2.184995 1.728607 2.201923 2.195426 2.039849 1.777762 2.173015 2.304583 3.183447 2.020939 1.883707 2.228006 2.234408 2.498820 2.171978 2.390625 2.292763 2.649676 2.202936 2.504900 2.808314 2.591786 2.505302 2.457170 2.299126 2.260219 2.463807 2.428787 2.524102 2.506177 2.607929 2.541213 2.412189 2.421880 2.629075 2.350510 2.697939 2.498611 2.578193 2.509326 2.821030 2.359150 2.683974 2.510271 2.753228 2.533598 2.733700 2.626301 3.068197 2.691963 2.634562 2.741874 2.946185 2.779223 2.865206 3.022068 3.007494 2.921746 2.803350 2.823424 2.852846 2.892177 2.885683 3.006594 3.680884 3.869648 3.166433 4.069868 4.846316 4.746431 4.772636 4.988616 5.047423 5.359023 5.358391 57.413013 57.409046 57.402888 57.410149 57.405087 57.380548 57.397941 57.401514 57.383957 80.066310 80.066742 80.071015 105.854536 105.851306 105.851560 105.846262 105.845154 105.839018 105.837466 1.033475221945D+03 PT5161.300S Wed Mar 7 11:08:19 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O O N N N C C C C C C C C C H H H H H H H H H -0.417147 -0.425721 -0.182534 -0.166699 -0.237166 -0.190135 -0.183323 -0.365143 0.044997 0.029901 -0.460558 0.349822 -0.118964 0.198854 -0.288194 -0.524638 0.413273 -0.431558 0.125147 0.256643 0.240069 0.367770 0.291135 0.305136 0.327884 0.287000 0.357790 0.396361 0.00000 -18.80342 -18.79454 -14.22731 -14.21589 -14.06814 -10.08700 -10.01946 -10.01243 -10.00128 -9.98880 -9.98631 -9.96461 -9.96319 -9.95696 -1.12269 -1.11260 -1.07083 -0.99578 -0.96851 -0.96671 -0.95724 -0.91674 -0.84065 -0.78199 -0.75602 -0.73911 -0.68065 -0.67596 -0.63939 -0.60066 -0.58637 -0.56357 -0.53140 -0.52302 -0.51010 -0.49519 -0.48538 -0.48494 -0.48267 -0.47333 -0.47111 -0.45438 -0.44896 -0.44609 -0.43845 -0.42309 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0.016577 -0.443302 0.342208 -0.113997 0.249520 -0.284655 -0.502137 0.446411 -0.416768 0.141309 0.260997 0.247255 0.362682 0.272818 0.260479 0.337465 0.292780 0.373258 0.400174 0.00000 3.01114220e+00 -1.90856880e+00 -6.33396905e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.6536 -4.8511 -1.6099 9.2034 -130.6466 -118.3391 -110.0127 -15.1777 2.4280 5.3227 -10.9805 1.3270 9.6535 -15.1777 2.4280 5.3227 135.4261 -64.1186 -22.8627 78.9442 -7.6018 -60.7816 10.9295 5.0297 3.6859 -22.8779 -6977.2597 -1893.5821 -460.3813 -211.2290 266.1888 -34.6631 336.9509 127.2514 262.7142 -1189.4835 -1099.0210 -404.3681 160.0742 67.4145 19.8344 0 -1037.810317 7.954E-9 5.729E-5 -8.163734,0.9866047,7.1771294,-11.2842831,1.8051259,3.9572628 C01 [X(C9H9N3O7)] 3.0111422 -1.9085688 -0.6333969 @ 0.000013587 -0.000007518 -0.000019975 0.000002195 0.000019076 0.000007452 -0.000003890 0.000019340 0.000028987 0.000059949 -0.000076680 0.000001713 0.000188925 0.000091823 -0.000102154 0.000020693 0.000009490 -0.000001008 0.000019283 0.000007422 -0.000002857 -0.000057669 -0.000093042 -0.000040037 -0.000282376 -0.000042090 0.000136830 -0.000087558 -0.000027012 0.000038505 0.000102997 0.000023593 0.000002034 0.000076799 0.000051181 0.000013099 -0.000101105 -0.000002807 0.000117869 -0.000035619 0.000075298 -0.000012235 -0.000068741 -0.000027528 0.000022413 0.000037463 -0.000042621 -0.000005116 0.000050504 0.000068286 -0.000029890 0.000023429 -0.000030978 0.000007514 0.000036782 -0.000046807 -0.000082008 -0.000020636 0.000008475 -0.000024217 0.000020123 -0.000003394 0.000003745 -0.000001936 0.000000287 -0.000010955 -0.000003344 -0.000007368 -0.000002718 0.000003444 0.000015853 -0.000017021 -0.000010309 0.000019489 0.000001598 -0.000008542 0.000003505 0.000002168 0.000030636 0.000003919 -0.000020366 -0.000005084 -0.000009194 -0.000013370 262.11219999999986 AuxInfo=1/0/N:18,15,16,11,17,12,14,13,19,8,10,9,1,2,3,6,7,4,5/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,15.1,16.1,17.1,18.1,19.1/rA:28OOO1O1O1O1O1NNNCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s4s5;s6s7;s8;s8;s1s11;s9s12;s12;s14;s10s16;s15s17;s2s3s13;s11;s11;s8;s13;s15;s16;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000262555 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H9N3O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 262.11219999999986 0 1 AuxInfo=1/0/N:18,15,16,11,17,12,14,13,19,8,10,9,1,2,3,6,7,4,5/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,15.1,16.1,17.1,18.1,19.1/rA:28OOO1O1O1O1O1NNNCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s4s5;s6s7;s8;s8;s1s11;s9s12;s12;s14;s10s16;s15s17;s2s3s13;s11;s11;s8;s13;s15;s16;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3161.inp" -scrdir="/scratch/" chk=000262555-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 000262555 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000294 0.000065 0.065950 0.020217 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.866067e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1404.0447523807 208 492 208 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.11219999999986 AuxInfo=1/0/N:18,15,16,11,17,12,14,13,19,8,10,9,1,2,3,6,7,4,5/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,15.1,16.1,17.1,18.1,19.1/rA:28OOO1O1O1O1O1NNNCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s4s5;s6s7;s8;s8;s1s11;s9s12;s12;s14;s10s16;s15s17;s2s3s13;s11;s11;s8;s13;s15;s16;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.675531 0.000000 2.755555 2.333307 0.000000 6.325550 8.376580 8.788570 0.000000 4.458169 6.823589 6.894161 2.274892 0.000000 8.413210 7.947646 9.659753 6.262485 7.177199 0.000000 8.624768 9.053827 10.412548 4.782553 6.311035 2.286130 0.000000 2.963960 4.268065 4.786552 4.244397 2.622957 6.395867 6.418385 0.000000 5.148160 7.125751 7.536301 1.287255 1.311377 6.064285 5.029844 2.960166 0.000000 7.862817 7.922907 9.422588 5.010427 6.104868 1.295204 1.292170 5.698575 4.921806 0.000000 2.462488 2.975152 3.512036 5.701675 3.946391 7.125950 7.522106 1.459205 4.415888 6.641730 0.000000 3.943312 4.797396 5.726580 3.708377 2.868153 5.055905 5.074952 1.369684 2.553910 4.328994 2.510511 0.000000 1.450480 2.415824 2.455886 6.429685 4.725817 7.522910 8.044532 2.501341 5.182491 7.128493 1.563289 3.318784 0.000000 4.928552 6.230962 7.030896 2.376758 2.390767 4.793280 4.182351 2.469204 1.466837 3.771338 3.841068 1.451812 4.589713 0.000000 4.547700 4.343255 5.788169 4.833498 4.300702 4.164028 4.805381 2.452558 3.828661 3.773158 2.962418 1.440414 3.547347 2.457524 0.000000 6.114347 7.054713 8.103777 2.721777 3.636940 3.635842 2.773069 3.754003 2.443231 2.480294 5.008775 2.498403 5.660711 1.409732 2.832152 0.000000 6.473094 6.716516 8.099065 4.121613 4.811779 2.368329 2.374070 4.226939 3.736893 1.471681 5.203023 2.857341 5.753828 2.425174 2.432080 1.399886 0.000000 5.797286 5.446765 7.038431 5.006602 5.087570 2.772295 3.658672 3.726662 4.289329 2.498749 4.354538 2.476850 4.839231 2.824107 1.392129 2.456053 1.421104 0.000000 2.446715 1.388749 1.251112 7.921887 6.170399 8.440686 9.247602 3.838054 6.660754 8.226444 2.547284 4.638694 1.526415 5.999532 4.574596 7.002210 6.915509 5.813622 0.000000 2.644847 3.440190 3.486741 6.098564 4.098425 8.121853 8.403787 2.081852 4.828290 7.584930 1.103361 3.348360 2.173608 4.530342 3.977495 5.799258 6.131296 5.361095 2.833802 0.000000 3.410797 2.594762 3.816677 6.223203 4.694572 6.766120 7.432606 2.121667 4.969114 6.441357 1.103232 2.738626 2.200069 4.154694 2.709336 5.132742 5.075344 4.036043 2.718291 1.787721 0.000000 3.041945 5.075669 5.205903 3.780770 1.794528 7.045623 6.759054 1.033844 2.523259 6.207882 2.166899 2.033087 3.057489 2.593362 3.350025 3.996080 4.756419 4.508363 4.435324 2.369245 3.007816 0.000000 2.087863 2.642822 3.165441 6.250539 4.874436 6.703158 7.324937 2.706640 5.070284 6.375693 2.187047 3.061290 1.107303 4.273959 3.015295 5.144723 5.083378 4.145895 2.147853 3.080580 2.584336 3.387657 0.000000 4.319789 3.358513 5.050520 5.823548 4.998348 4.801110 5.762556 2.702140 4.734108 4.639855 2.625152 2.194178 3.075472 3.456488 1.092732 3.924684 3.416581 2.142622 3.803404 3.662008 2.095468 3.719187 2.592260 0.000000 6.936614 8.123085 9.075874 2.353890 3.934960 3.989988 2.456901 4.636815 2.627926 2.705949 5.972704 3.484320 6.621224 2.171108 3.925174 1.093022 2.173384 3.450027 8.010237 6.692996 6.162067 4.700019 6.120448 5.017688 0.000000 6.465158 5.548622 7.370588 6.063832 6.167739 2.423710 3.977347 4.621816 5.381358 2.693984 5.014320 3.473527 5.376394 3.916916 2.172402 3.433623 2.172188 1.093240 6.133436 6.043905 4.524512 5.480883 4.613993 2.485871 4.336931 0.000000 0.996315 3.730964 2.185502 7.257890 5.306082 9.316630 9.604504 3.834645 6.085934 8.815266 3.092742 4.884776 2.004993 5.908781 5.417957 7.104316 7.430835 6.687050 2.357641 3.035144 3.949755 3.885826 2.761236 5.064833 7.931286 7.291181 0.000000 4.413599 0.995528 2.446472 9.363935 7.768341 8.740659 9.959589 5.223980 8.108067 8.798996 3.877221 5.782503 3.293428 7.220419 5.282559 8.027943 7.637860 6.329600 1.974997 4.186699 3.460971 6.001751 3.561867 4.259793 9.101592 6.333872 4.282470 0.000000 C9H9N3O7 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 0 262.11219999999986 AuxInfo=1/0/N:18,15,16,11,17,12,14,13,19,8,10,9,1,2,3,6,7,4,5/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,15.1,16.1,17.1,18.1,19.1/rA:28OOO1O1O1O1O1NNNCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s4s5;s6s7;s8;s8;s1s11;s9s12;s12;s14;s10s16;s15s17;s2s3s13;s11;s11;s8;s13;s15;s16;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5598019 0.1899853 0.1474314 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= 8778 NPrTT= 46179 LenC2= 7473 LenP2D= 24495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.19D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 199 199 200 200 200 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1037.20663770376 -1037.28805214104 -0.081414437274 -1035.03113718991 2.256914951123 -1037.19409492925 -2.162957739334 -1037.13302728871 0.061067640537 -1037.72778818968 -0.594760900969 -1037.55364306693 0.174145122748 -1037.66996376357 -0.116320696643 -1037.77245562331 -0.102491859739 -1037.79975551270 -0.027299889391 -1037.80907808552 -0.009322572821 -1037.81016520460 -0.001087119076 -1037.81023607117 -0.000070866568 -1037.81024211211 -0.000006040946 -1037.81027432534 -0.000032213229 -1037.81027175230 0.000002573042 -1037.81027463254 -0.000002880239 -1037.81027470224 -0.000000069697 -1037.81027480782 -0.000000105587 -1037.81027482776 -0.000000019941 -1037.81027483446 -0.000000006691 -1037.81027483481 -0.000000000355 -1037.81027483480 0.000000000006 -1037.81027483483 -0.000000000024 -1037.81027483 24 1.033475480454e+03 -5.239555230317e+03 1.764224722647e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 402653184 MDV= 166264235 LenX= 166264235 LenY= 166220530 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810779. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.11D-14 1.15D-09 XBig12= 1.03D+03 2.48D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.11D-14 1.15D-09 XBig12= 1.05D+03 8.01D+00. 84 vectors produced by pass 2 Test12= 1.11D-14 1.15D-09 XBig12= 1.71D+00 1.21D-01. 84 vectors produced by pass 3 Test12= 1.11D-14 1.15D-09 XBig12= 2.39D-03 7.20D-03. 78 vectors produced by pass 4 Test12= 1.11D-14 1.15D-09 XBig12= 5.34D-07 5.73D-05. 19 vectors produced by pass 5 Test12= 1.11D-14 1.15D-09 XBig12= 5.73D-11 1.10D-06. 2 vectors produced by pass 6 Test12= 1.11D-14 1.15D-09 XBig12= 1.59D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 9.07D-15 Solved reduced A of dimension 435 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.300 15.065 189.004 -16.466 6.309 72.406 582.860 39.859 481.421 -63.506 23.117 121.131 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1756.800S Wed Mar 7 11:16:41 2018 -18.86383 -18.82125 -18.81544 -18.81398 -18.80343 -18.80342 -18.79453 -14.22730 -14.21589 -14.06813 -10.08699 -10.01945 -10.01242 -10.00127 -9.98880 -9.98631 -9.96460 -9.96318 -9.95696 -1.12268 -1.11260 -1.07082 -0.99578 -0.96851 -0.96671 -0.95724 -0.91674 -0.84065 -0.78199 -0.75602 -0.73911 -0.68064 -0.67596 -0.63939 -0.60065 -0.58637 -0.56356 -0.53139 -0.52302 -0.51010 -0.49519 -0.48538 -0.48493 -0.48267 -0.47333 -0.47110 -0.45437 -0.44896 -0.44609 -0.43845 -0.42309 -0.41911 -0.40975 -0.39645 -0.38359 -0.37550 -0.36556 -0.33007 -0.32420 -0.32393 -0.29044 -0.28749 -0.28121 -0.27470 -0.27035 -0.26188 -0.26097 -0.25547 -0.24251 -0.23104 -0.15340 -0.14117 -0.10214 -0.07539 -0.05118 -0.00994 0.02207 0.02908 0.05123 0.06155 0.06337 0.07314 0.08073 0.08605 0.10019 0.10594 0.12133 0.13015 0.13218 0.13879 0.14374 0.14952 0.15475 0.17186 0.18659 0.19464 0.19859 0.22097 0.22894 0.23459 0.25214 0.25865 0.26126 0.26396 0.27685 0.28816 0.29337 0.29788 0.31102 0.31451 0.32570 0.33052 0.34003 0.34843 0.35314 0.35557 0.36215 0.37203 0.37224 0.38750 0.40540 0.42711 0.42990 0.44847 0.46499 0.46826 0.48513 0.49647 0.52011 0.52115 0.53240 0.53927 0.54968 0.55300 0.56111 0.57537 0.58005 0.59151 0.59525 0.60485 0.61060 0.65674 0.66145 0.66949 0.67816 0.68542 0.68987 0.71767 0.72468 0.73261 0.74796 0.76401 0.78720 0.79691 0.80624 0.81762 0.83321 0.83928 0.85620 0.87096 0.89738 0.91467 0.92445 0.93606 0.94901 0.97464 0.99568 1.01247 1.02878 1.05522 1.07754 1.11897 1.14728 1.15594 1.18485 1.22780 1.27166 1.30565 1.34159 1.38577 1.41760 1.48946 1.53586 1.55760 1.57592 1.62735 1.68283 1.71993 1.76662 22.21207 22.33481 22.49598 22.52409 22.54116 22.56744 22.61374 22.66862 22.72678 31.32244 31.34957 31.49164 41.40424 41.43937 41.44575 41.45757 41.49391 41.53435 41.56146 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O O N N N C C C C C C C C C H H H H H H H H H -0.443025 -0.410307 -0.224400 -0.187501 -0.251002 -0.213320 -0.204469 -0.334115 0.024916 0.016570 -0.443440 0.342184 -0.113731 0.249548 -0.284539 -0.502229 0.446464 -0.416830 0.141229 0.261021 0.247270 0.362704 0.272782 0.260510 0.337477 0.292812 0.373247 0.400173 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O O O N N N C C C C C C C C C -0.069778 -0.010134 -0.224400 -0.187501 -0.251002 -0.213320 -0.204469 0.028589 0.024916 0.016570 0.064851 0.342184 0.159051 0.249548 -0.024029 -0.164752 0.446464 -0.124018 0.141229 0.00000 3.13951295e+00 -1.46646186e+00 -1.05042963e+00 2.52300405e+02 1.50647298e+01 1.89003728e+02 -1.64658176e+01 6.30859898e+00 7.24058167e+01 -6.6957 -2.2806 0.0009 0.0009 0.0010 4.0117 24.5353 31.5968 37.6325 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3950 31.5679 37.6014 52.8672 57.7491 73.4850 102.5533 144.4023 160.4296 165.6302 225.4910 244.0744 271.7097 301.1064 317.4160 331.4800 350.8432 383.6190 408.3310 436.6824 449.7801 499.7507 511.7111 522.0458 568.5508 608.0858 622.1634 631.1568 653.6898 665.0814 683.9849 706.1860 728.6280 754.9187 767.5806 793.7815 830.4041 854.3929 884.4034 913.5497 969.4415 994.4917 1013.5294 1033.6678 1049.2939 1090.6542 1094.1842 1113.7369 1154.2395 1172.9711 1212.9072 1217.5795 1242.3318 1261.4461 1281.3480 1309.1318 1317.2027 1344.1869 1348.6220 1363.6293 1378.2373 1390.6720 1450.0812 1479.0347 1491.5122 1532.4368 1585.0336 1629.3823 1650.5188 3008.3501 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