Gaussian 09 GINC-KIMIK2020 CBGUSER 000079493 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.13999999999993 0 1 AuxInfo=1/0/N:17,14,16,12,10,9,13,7,11,6,8,15,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:29OO1O1NN2C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;s4s5;;s2s4;s6s7;s4;s8;s7s10;s5s11;s7;s1s3s11;s1;s16;s9;s10;s12;s13;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13594.inp" -scrdir="/scratch/" chk=000079493.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000079493 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 16 16 16 14 14 12 12 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 4 4 5 5 6 7 7 7 8 9 10 10 11 11 12 13 14 14 14 16 16 16 17 17 17 15 16 8 15 6 8 10 6 13 9 9 12 14 11 18 12 19 13 15 20 21 22 23 24 17 25 26 27 28 29 1.3572 1.4314 1.2295 1.2212 1.4027 1.4013 1.3895 1.2999 1.3673 1.4938 1.3409 1.4438 1.4971 1.4856 1.0847 1.3377 1.0844 1.3375 1.4647 1.0846 1.0861 1.0953 1.0955 1.0955 1.5139 1.0957 1.0957 1.0936 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 15 6 6 8 6 4 4 5 9 9 12 2 2 4 6 6 7 4 4 12 8 8 13 7 7 10 5 5 11 7 7 7 22 22 23 1 1 3 1 1 1 17 17 25 16 16 16 27 27 28 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 8 10 10 13 5 9 9 12 14 14 4 11 11 7 18 18 12 19 19 13 15 15 10 20 20 11 21 21 22 23 24 23 24 24 3 11 11 17 25 26 25 26 26 27 28 29 28 29 29 115.3697 120.8546 120.3187 118.8268 116.6905 124.0812 117.0013 118.9175 119.78 122.9431 117.2768 126.0407 119.8543 114.1051 120.3224 117.6457 122.0319 122.2427 117.4294 120.3279 118.6271 123.3572 118.0156 120.3349 119.1689 120.4962 125.6415 113.6481 120.7096 110.6108 110.6078 111.8619 108.4778 107.5737 107.5684 127.6813 108.695 123.6238 109.0037 109.4547 109.4655 109.756 109.7719 109.3747 110.9645 110.5984 110.5867 108.8589 108.8557 106.8627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 15 15 15 8 8 10 10 6 6 10 10 6 6 8 8 13 13 6 6 4 4 5 5 12 12 14 14 9 9 14 14 9 9 9 12 12 12 2 2 4 4 4 4 19 19 8 8 15 15 8 8 13 13 1 1 1 25 25 25 26 26 26 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 15 15 16 16 16 6 6 6 6 8 8 8 8 10 10 10 10 6 6 13 13 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 3 11 17 25 26 5 9 5 9 2 11 2 11 12 19 12 19 4 9 11 21 7 18 7 18 6 18 6 18 10 20 10 20 22 23 24 22 23 24 13 15 13 15 7 20 7 20 5 21 5 21 1 3 1 3 27 28 29 27 28 29 27 28 29 -0.0039 -179.9692 -179.9939 -59.941 59.9273 0.0333 -179.986 -179.9528 0.0278 179.9901 -0.0411 -0.0236 179.9453 -0.0001 179.9924 -179.9865 0.0059 -0.0025 -179.9828 -0.0175 -179.6941 -0.043 179.9809 179.9387 -0.0374 0.0297 -179.9952 -179.9807 -0.0056 -0.001 179.9878 -179.9912 -0.0023 -119.8945 119.8948 0.0045 60.0953 -60.1153 179.9944 179.9938 -0.0344 0.0228 179.9946 -0.0148 179.9965 179.993 0.0043 0.0064 179.6619 -179.967 -0.3115 -30.0055 150.0274 149.9665 -30.0006 179.9599 -59.1228 59.0544 60.0931 -178.9896 -60.8123 -60.1506 60.7666 178.9439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7034 LenP2D= 23271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.84D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00582 0.00782 0.01181 0.01326 0.01360 0.01620 0.01638 0.01815 0.01952 0.01973 0.02211 0.02256 0.02277 0.02431 0.02516 0.02584 0.02892 0.04393 0.05334 0.05490 0.05724 0.05804 0.05976 0.07139 0.07305 0.11020 0.11936 0.13529 0.15117 0.15796 0.15998 0.16000 0.16008 0.16012 0.16019 0.16027 0.16180 0.16426 0.21942 0.22415 0.22763 0.23497 0.23640 0.24728 0.24990 0.25008 0.25039 0.25174 0.25596 0.26810 0.30152 0.31570 0.32782 0.33349 0.34033 0.34171 0.34177 0.34199 0.34203 0.34240 0.34280 0.34484 0.34988 0.35255 0.35345 0.35462 0.35468 0.35542 0.38109 0.40778 0.42279 0.45956 0.50602 0.53634 0.54718 0.56137 0.58275 0.62606 0.86735 0.93691 RFO step: Lambda=-5.86315984D-08. 1 2 0.00148295 0.00000081 0.00000062 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.62251 2.82625 2.37511 2.38589 2.66754 2.86578 2.62461 2.57619 2.56828 2.70291 2.63948 2.72114 2.85726 2.73566 2.06507 2.61353 2.06549 2.67601 2.81131 2.06705 2.06958 2.09037 2.09030 2.08217 2.88175 2.08887 2.08888 2.08916 2.08452 2.08451 2.01723 2.13999 2.10874 2.03446 2.04269 2.12975 2.05506 2.09838 2.05382 2.13107 2.09829 2.03581 2.29681 1.95057 2.13205 2.01814 2.13300 2.11437 1.98979 2.17903 2.09888 2.16178 2.02252 2.10234 2.10388 2.07696 2.20450 2.03198 2.04671 1.93482 1.93505 1.95049 1.86602 1.88708 1.88737 2.14326 1.98557 2.15435 1.85616 1.89172 1.89192 1.96809 1.96836 1.88492 1.91696 1.93364 1.93378 1.89533 1.89546 1.88769 -0.00107 -3.14079 3.13533 -1.02734 1.01439 0.00064 -3.14080 -3.14094 0.00081 -3.14093 -0.00029 0.00065 3.14129 -0.00052 3.14123 3.14109 -0.00036 -0.00011 3.14132 -0.00080 3.14127 -0.00042 3.14119 3.14132 -0.00025 -0.00025 3.14132 3.14103 -0.00059 0.00056 -3.14120 -3.14072 0.00070 -2.10425 2.10920 0.00221 1.03702 -1.03271 -3.13970 3.13993 -0.00141 -0.00053 3.14131 -0.00019 3.14157 3.14123 -0.00019 0.00115 -3.14092 -3.14067 0.00044 -0.01426 3.12922 3.12757 -0.01214 3.14102 -1.04833 1.04693 1.07002 -3.11933 -1.02407 -1.07077 1.02307 3.11832 -0.00002 0.00012 -0.00005 -0.00006 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00006 0.00018 -0.00006 -0.00008 -0.00013 -0.00007 -0.00010 0.00003 -0.00010 0.00006 0.00000 -0.00005 -0.00001 0.00002 -0.00004 -0.00003 -0.00002 -0.00001 -0.00009 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00007 -0.00003 -0.00005 -0.00002 0.00000 -0.00001 -0.00005 -0.00003 0.00001 0.00002 -0.00001 0.00002 0.00004 -0.00006 0.00005 -0.00008 0.00003 0.00012 -0.00018 0.00006 -0.00009 0.00017 -0.00008 0.00003 0.00017 -0.00020 -0.00009 0.00003 0.00006 -0.00003 0.00005 -0.00002 0.00004 0.00006 -0.00010 0.00004 0.00002 0.00000 0.00001 -0.00003 -0.00005 0.00011 -0.00012 0.00001 0.00001 -0.00010 -0.00008 -0.00003 0.00007 0.00012 0.00004 0.00009 -0.00001 -0.00005 -0.00003 -0.00005 -0.00021 0.00013 0.00015 0.00007 0.00011 0.00013 -0.00009 0.00014 -0.00008 0.00052 0.00027 0.00051 0.00026 -0.00002 -0.00007 -0.00001 -0.00005 -0.00029 -0.00007 0.00003 -0.00001 0.00010 0.00007 -0.00011 -0.00014 -0.00003 0.00000 -0.00002 0.00001 -0.00007 -0.00003 -0.00008 -0.00003 -0.00006 -0.00012 -0.00007 -0.00006 -0.00011 -0.00007 -0.00080 -0.00060 -0.00050 -0.00030 0.00010 0.00005 0.00015 0.00010 0.00040 0.00044 0.00022 0.00026 -0.00183 -0.00149 -0.00164 -0.00130 -0.00013 -0.00012 -0.00012 0.00000 0.00001 0.00001 -0.00019 -0.00017 -0.00018 0.00001 0.00027 0.00001 -0.00001 0.00001 -0.00006 0.00005 0.00002 0.00008 0.00003 0.00000 0.00003 0.00002 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00010 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00002 0.00004 -0.00005 0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00004 0.00004 0.00000 0.00002 -0.00003 0.00000 0.00004 -0.00005 0.00001 0.00004 -0.00002 -0.00002 -0.00001 -0.00004 0.00005 0.00001 -0.00003 0.00002 0.00001 -0.00005 0.00005 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00002 0.00002 -0.00005 -0.00005 -0.00004 0.00007 -0.00001 0.00007 0.00007 -0.00007 -0.00002 0.00001 0.00000 0.00001 0.00007 0.00007 -0.00041 -0.00038 -0.00035 0.00005 0.00001 0.00006 0.00002 0.00007 0.00020 0.00006 0.00018 -0.00005 -0.00010 -0.00004 -0.00009 -0.00023 -0.00019 0.00016 -0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00005 -0.00005 0.00003 0.00003 0.00002 0.00001 -0.00006 -0.00007 -0.00057 -0.00055 -0.00053 -0.00049 -0.00047 -0.00045 -0.00011 -0.00008 -0.00027 -0.00023 0.00003 0.00004 0.00009 0.00010 0.00011 0.00030 0.00008 0.00026 -0.00005 -0.00005 -0.00001 -0.00002 -0.00018 -0.00016 -0.00021 -0.00013 -0.00011 -0.00016 -0.00027 -0.00025 -0.00030 -0.00006 0.00044 -0.00005 -0.00009 -0.00012 -0.00013 -0.00005 0.00005 -0.00002 0.00009 0.00000 -0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00004 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00007 -0.00006 -0.00005 0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00004 0.00003 -0.00003 0.00000 0.00005 -0.00006 0.00001 -0.00004 0.00004 0.00014 -0.00021 0.00007 -0.00005 0.00011 -0.00006 0.00006 0.00015 -0.00022 -0.00010 -0.00001 0.00011 -0.00003 0.00003 0.00000 0.00004 0.00001 -0.00005 0.00006 0.00000 -0.00001 0.00001 -0.00001 -0.00005 0.00007 -0.00010 0.00003 -0.00004 -0.00015 -0.00012 0.00004 0.00005 0.00019 0.00011 0.00002 -0.00003 -0.00004 -0.00003 -0.00004 -0.00013 0.00020 -0.00025 -0.00031 -0.00023 0.00017 -0.00008 0.00020 -0.00006 0.00060 0.00047 0.00057 0.00045 -0.00007 -0.00017 -0.00005 -0.00014 -0.00051 -0.00025 0.00019 -0.00004 0.00013 0.00010 -0.00012 -0.00015 -0.00008 -0.00004 0.00001 0.00004 -0.00005 -0.00001 -0.00014 -0.00010 -0.00063 -0.00068 -0.00061 -0.00054 -0.00059 -0.00052 -0.00092 -0.00068 -0.00077 -0.00053 0.00013 0.00009 0.00024 0.00020 0.00051 0.00074 0.00029 0.00052 -0.00188 -0.00154 -0.00165 -0.00131 -0.00032 -0.00028 -0.00034 -0.00013 -0.00010 -0.00015 -0.00046 -0.00042 -0.00048 2.62245 2.82669 2.37506 2.38580 2.66742 2.86565 2.62455 2.57624 2.56826 2.70300 2.63948 2.72111 2.85726 2.73570 2.06504 2.61353 2.06545 2.67600 2.81132 2.06704 2.06959 2.09035 2.09030 2.08217 2.88168 2.08881 2.08882 2.08917 2.08450 2.08450 2.01720 2.14000 2.10869 2.03449 2.04266 2.12975 2.05511 2.09833 2.05383 2.13103 2.09833 2.03595 2.29660 1.95064 2.13200 2.01825 2.13293 2.11443 1.98995 2.17881 2.09879 2.16177 2.02262 2.10232 2.10390 2.07697 2.20454 2.03199 2.04666 1.93488 1.93505 1.95048 1.86603 1.88708 1.88732 2.14333 1.98547 2.15438 1.85612 1.89157 1.89180 1.96813 1.96841 1.88511 1.91707 1.93366 1.93375 1.89529 1.89544 1.88765 -0.00120 -3.14059 3.13508 -1.02765 1.01416 0.00082 -3.14088 -3.14074 0.00075 -3.14034 0.00018 0.00122 -3.14145 -0.00059 3.14106 3.14104 -0.00050 -0.00063 3.14107 -0.00061 3.14123 -0.00029 3.14129 3.14120 -0.00040 -0.00033 3.14128 3.14104 -0.00054 0.00051 -3.14121 -3.14086 0.00060 -2.10489 2.10853 0.00161 1.03648 -1.03329 -3.14022 3.13901 -0.00209 -0.00130 3.14078 -0.00006 -3.14153 3.14147 0.00001 0.00166 -3.14018 -3.14038 0.00096 -0.01614 3.12767 3.12592 -0.01345 3.14070 -1.04861 1.04659 1.06989 -3.11943 -1.02422 -1.07123 1.02265 3.11785 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000015 0.007738 0.001483 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.497387e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 4 4 5 5 6 7 7 7 8 9 10 10 11 11 12 13 14 14 14 16 16 16 17 17 17 15 16 8 15 6 8 10 6 13 9 9 12 14 11 18 12 19 13 15 20 21 22 23 24 17 25 26 27 28 29 1.3878 1.4956 1.2569 1.2626 1.4116 1.5165 1.3889 1.3633 1.3591 1.4303 1.3968 1.44 1.512 1.4477 1.0928 1.383 1.093 1.4161 1.4877 1.0938 1.0952 1.1062 1.1061 1.1018 1.525 1.1054 1.1054 1.1055 1.1031 1.1031 -DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 15 6 6 8 6 4 4 5 9 9 12 2 2 4 6 6 7 4 4 12 8 8 13 7 7 10 5 5 11 7 7 7 22 22 23 1 1 3 1 1 1 17 17 25 16 16 16 27 27 28 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 8 10 10 13 5 9 9 12 14 14 4 11 11 7 18 18 12 19 19 13 15 15 10 20 20 11 21 21 22 23 24 23 24 24 3 11 11 17 25 26 25 26 26 27 28 29 28 29 29 115.5789 122.6123 120.8216 116.5661 117.0375 122.0255 117.7461 120.2285 117.6752 122.1016 120.2232 116.6431 131.5976 111.7592 122.1574 115.631 122.2116 121.1442 114.0068 124.849 120.2571 123.8611 115.8818 120.4555 120.5432 119.0013 126.3084 116.4239 117.2677 110.8573 110.8705 111.7546 106.915 108.1219 108.1383 122.7999 113.7649 123.4351 106.3503 108.3875 108.399 112.7632 112.7786 107.9977 109.8336 110.7894 110.7975 108.5945 108.6021 108.1565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 15 15 15 8 8 10 10 6 6 10 10 6 6 8 8 13 13 6 6 4 4 5 5 12 12 14 14 9 9 14 14 9 9 9 12 12 12 2 2 4 4 4 4 19 19 8 8 15 15 8 8 13 13 1 1 1 25 25 25 26 26 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 15 15 16 16 16 6 6 6 6 8 8 8 8 10 10 10 10 6 6 13 13 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 3 11 17 25 26 5 9 5 9 2 11 2 11 12 19 12 19 4 9 11 21 7 18 7 18 6 18 6 18 10 20 10 20 22 23 24 22 23 24 13 15 13 15 7 20 7 20 5 21 5 21 1 3 1 3 27 28 29 27 28 29 27 28 -0.061 -179.9539 179.6413 -58.8622 58.1203 0.0369 -179.9543 -179.9624 0.0464 -179.9623 -0.0166 0.0371 -180.0173 -0.0296 179.979 179.971 -0.0204 -0.0066 179.9845 -0.0456 179.9814 -0.0242 179.9772 179.9844 -0.0142 -0.0143 179.9843 179.9679 -0.0335 0.0323 -179.9774 -179.9503 0.0401 -120.5649 120.8485 0.1268 59.4168 -59.1698 -179.8914 179.9049 -0.0809 -0.0302 179.9841 -0.0109 -180.0015 179.9795 -0.011 0.0658 -179.9614 -179.9473 0.0255 -0.817 179.2909 179.1966 -0.6954 179.9671 -60.0648 59.9845 61.3075 -178.7244 -58.6752 -61.3505 58.6176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.13999999999993 AuxInfo=1/0/N:17,14,16,12,10,9,13,7,11,6,8,15,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:29OO1O1NN2C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;s4s5;;s2s4;s6s7;s4;s8;s7s10;s5s11;s7;s1s3s11;s1;s16;s9;s10;s12;s13;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.567408 0.000000 2.315039 4.049563 0.000000 4.150911 2.345707 4.764229 0.000000 4.649686 4.081120 4.183571 2.387645 0.000000 4.866784 3.594590 4.919681 1.402708 1.299898 0.000000 6.930942 5.013078 7.309554 2.809109 3.620035 2.460071 0.000000 2.794600 1.229463 3.675421 1.401257 2.852575 2.438692 4.209813 0.000000 6.327709 4.815426 6.380851 2.470113 2.408084 1.493752 1.340943 3.775961 0.000000 5.096601 2.803500 6.017992 1.389526 3.633755 2.422027 2.413480 2.402484 2.785435 0.000000 2.293870 2.353111 2.370170 2.423018 2.406230 2.731622 5.029787 1.485625 4.225309 3.714033 0.000000 6.378584 4.141011 7.143257 2.388207 4.111693 2.812417 1.443805 3.645123 2.409538 1.337694 4.810988 0.000000 3.473635 3.538098 2.831446 2.700768 1.367350 2.270707 4.730738 2.428995 3.653371 4.089426 1.337507 4.907307 0.000000 8.422547 6.460845 8.761421 4.303179 4.902350 3.865810 1.497087 5.702424 2.494552 3.747924 6.508210 2.511381 6.114548 0.000000 1.357188 2.907300 1.221173 3.802781 3.707573 4.191032 6.484735 2.597235 5.684431 4.989459 1.464750 6.176142 2.403094 7.968086 0.000000 1.431425 3.813829 2.736555 5.574233 5.960670 6.274613 8.360948 4.201724 7.745578 6.476103 3.624982 7.776502 4.697926 9.852896 2.357048 0.000000 2.398358 4.178486 4.224506 6.215020 7.002408 7.113270 8.953971 4.872144 8.517202 6.873721 4.677021 8.184819 5.851044 10.416359 3.652772 1.513889 0.000000 7.023141 5.758303 6.796800 3.438639 2.631561 2.216156 2.125438 4.644232 1.084659 3.869590 4.831528 3.413926 3.993840 2.751063 6.245493 8.410390 9.280039 0.000000 4.966060 2.464005 6.214468 2.120127 4.501861 3.386547 3.405449 2.578363 3.869831 1.084400 4.047800 2.104827 4.712680 4.615928 5.115505 6.250161 6.446336 4.953915 0.000000 7.172671 4.794534 8.098114 3.371219 5.196237 3.896999 2.187994 4.509128 3.378932 2.106726 5.780064 1.084583 5.966671 2.686045 7.091594 8.532936 8.803797 4.300321 2.435666 0.000000 3.827145 4.451895 2.576120 3.784701 2.059311 3.216667 5.647203 3.433435 4.466994 5.172075 2.110066 5.946155 1.086136 6.960623 2.605096 4.828464 6.122389 4.599661 5.793228 7.015916 0.000000 8.794967 6.805658 9.347842 4.775518 5.553384 4.482502 2.143719 6.141515 3.207716 4.068962 7.032084 2.803518 6.717782 1.095341 8.472602 10.216021 10.652576 3.505103 4.818081 2.716831 7.586739 0.000000 8.923871 6.805825 9.250169 4.775573 5.552902 4.482368 2.143775 6.141536 3.207776 4.069145 7.031700 2.803670 6.717191 1.095462 8.472235 10.341610 10.894645 3.505133 4.818326 2.717096 7.587235 1.777750 0.000000 8.901212 7.143093 9.005619 4.865394 4.941600 4.126610 2.159334 6.255360 2.636463 4.566451 6.854528 3.446400 6.254646 1.095473 8.316694 10.328972 10.999574 2.433861 5.520654 3.759556 6.976029 1.767603 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3.755934 4.647800 5.990194 7.112042 7.046955 8.696829 4.669106 8.400054 6.471049 4.773339 7.791127 6.053094 10.138740 3.939460 2.157901 1.094961 9.247472 5.904795 8.315828 6.479501 10.367500 10.529263 10.805652 2.496546 3.062372 1.780162 1.758907 0.000000 1.2893863 0.2407024 0.2075845 -10.02247 -10.01830 -10.00678 -9.97005 -9.94918 -9.94509 -9.94285 -9.93467 -9.93212 -9.92209 -9.91308 -9.88107 -1.02693 -0.99574 -0.94911 -0.94336 -0.87789 -0.79806 -0.75024 -0.72482 -0.70553 -0.67764 -0.62886 -0.62028 -0.60455 -0.57586 -0.52698 -0.51355 -0.50359 -0.47813 -0.46089 -0.45122 -0.44538 -0.43808 -0.43054 -0.40518 -0.40232 -0.39535 -0.38267 -0.37790 -0.36057 -0.35404 -0.35104 -0.34646 -0.34562 -0.33917 -0.33719 -0.31210 -0.29364 -0.28311 -0.26579 -0.25283 -0.23461 -0.22372 -0.21480 -0.20717 -0.09749 -0.08602 -0.03487 -0.02342 0.03965 0.07665 0.07842 0.08813 0.09526 0.09809 0.10278 0.11662 0.12044 0.13144 0.13793 0.14166 0.15389 0.16155 0.17137 0.17440 0.17743 0.18193 0.19443 0.19740 0.19903 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|28 H 1S|2S|29 H 1S|2S 1.13235 0.85924 0.95427 0.88126 1.05896 1.15113 1.23863 0.19819 0.29511 0.43430 1.13247 0.85918 0.97345 0.84894 1.23717 1.13547 1.02601 0.36704 0.26225 0.35768 1.13247 0.85921 0.97331 0.84490 1.26351 1.10513 1.03393 0.37566 0.28141 0.35648 1.15919 0.83091 0.83854 0.69402 1.01487 1.00525 1.09599 0.08576 0.08089 0.39785 1.15964 0.83032 0.88424 0.72267 0.98000 1.09248 0.90483 -0.05569 0.18009 0.29237 1.17439 0.81406 0.77978 0.28852 0.93617 0.83514 0.79616 -0.01997 0.10715 0.18361 1.17440 0.81397 0.76505 0.33781 0.92700 0.92748 0.74108 -0.13492 -0.22291 0.19554 1.17437 0.81388 0.78371 0.20169 0.84550 0.91867 0.78495 0.07879 0.06137 0.16413 1.17435 0.81393 0.75152 0.57347 0.88532 0.96193 0.78410 0.15832 0.15356 0.21954 1.17430 0.81411 0.76336 0.43615 0.94575 0.88977 0.78978 -0.01263 0.12123 0.19819 1.17420 0.81381 0.74908 0.43847 0.91220 0.91718 0.83798 0.00418 -0.09386 0.24067 1.17428 0.81400 0.74668 0.56310 0.93782 0.93175 0.79043 0.04354 0.10339 0.22842 1.17436 0.81390 0.76782 0.51246 0.88515 0.99119 0.74226 0.16275 0.18283 0.19511 1.17415 0.81430 0.72525 0.72460 0.87478 0.94704 0.93410 0.13495 0.24894 0.21686 1.17445 0.81382 0.80082 0.19464 0.92354 0.82159 0.77002 0.08496 0.08354 0.15062 1.17432 0.81425 0.74949 0.57099 0.69627 0.94829 0.97959 0.02710 0.08593 0.17805 1.17418 0.81434 0.72701 0.67267 0.92642 0.87971 0.93172 0.19591 0.13814 0.22203 0.51309 0.20506 0.50880 0.19620 0.51572 0.24149 0.51711 0.19961 0.51020 0.24903 0.51013 0.24884 0.51302 0.25131 0.51783 0.25647 0.51847 0.26262 0.51236 0.27854 0.51271 0.26058 0.51165 0.24876 4.5662 -2.5710 -1.0173 5.3380 -71.9797 -104.8800 -99.5055 -0.4846 3.9001 -1.6187 20.1420 -12.7582 -7.3838 -0.4846 3.9001 -1.6187 49.0185 -11.2239 5.5336 28.1462 -42.9480 -14.7519 -3.2086 2.1159 -2.8302 4.4821 -4752.8973 -1044.5352 -175.9241 77.1336 16.4618 -60.4178 -15.0652 -11.4901 2.1482 -1105.6721 -965.7221 -210.9254 -34.3145 19.5183 -10.8195 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.13999999999993 AuxInfo=1/0/N:17,14,16,12,10,9,13,7,11,6,8,15,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:29OO1O1NN2C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;s4s5;;s2s4;s6s7;s4;s8;s7s10;s5s11;s7;s1s3s11;s1;s16;s9;s10;s12;s13;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.785909 0.000000 2.327714 4.382802 0.000000 4.353507 2.364091 4.874469 0.000000 4.878315 4.201907 4.164352 2.427363 0.000000 5.123980 3.663076 5.005365 1.411602 1.363263 0.000000 7.181980 4.997590 7.428818 2.831702 3.708281 2.474547 0.000000 2.854402 1.256854 3.745388 1.516508 2.954363 2.569024 4.346352 0.000000 6.528843 4.795862 6.401119 2.432770 2.422323 1.430318 1.396755 3.853333 0.000000 5.250840 2.703884 6.136346 1.388882 3.690001 2.435293 2.450530 2.472397 2.790068 0.000000 2.408958 2.468050 2.424273 2.454215 2.476203 2.818237 5.110230 1.447651 4.248136 3.720646 0.000000 6.595596 4.086312 7.288203 2.414257 4.190781 2.827573 1.439964 3.767456 2.427495 1.383019 4.868336 0.000000 3.684424 3.694943 2.810180 2.729665 1.359076 2.321642 4.796182 2.483324 3.644307 4.118429 1.416085 4.966128 0.000000 8.693839 6.465766 8.871689 4.343446 4.967833 3.870323 1.511997 5.857262 2.545912 3.829535 6.594639 2.559596 6.167257 0.000000 1.387770 3.124979 1.262559 3.879201 3.763105 4.294076 6.593206 2.590143 5.724082 5.044820 1.487683 6.275927 2.461239 8.081308 0.000000 1.495586 4.180564 2.732622 5.847274 6.185681 6.564797 8.673487 4.349944 7.982878 6.730577 3.778858 8.083783 4.901051 10.184957 2.440269 0.000000 2.417919 4.431697 4.222848 6.500723 7.291888 7.446233 9.310719 4.991723 8.814421 7.129723 4.817245 8.512571 6.097553 10.812392 3.707045 1.524954 0.000000 7.214301 5.749139 6.757966 3.398216 2.596518 2.142954 2.184572 4.707414 1.092788 3.881292 4.839574 3.442594 3.948065 2.805480 6.258274 8.618342 9.569125 0.000000 4.990053 2.226224 6.273720 2.087795 4.514351 3.380019 3.473595 2.537169 3.879701 1.093008 3.961427 2.198857 4.680358 4.754341 5.080065 6.406095 6.581801 4.969097 0.000000 7.359992 4.694834 8.249111 3.395337 5.284374 3.921117 2.207002 4.611415 3.426647 2.139187 5.825434 1.093837 6.027632 2.780914 7.180480 8.824868 9.104859 4.367446 2.538607 0.000000 3.966418 4.599720 2.408924 3.824744 2.090748 3.301517 5.754816 3.457443 4.509894 5.213412 2.150758 6.030286 1.095176 7.055734 2.593050 4.929208 6.288158 4.613123 5.759066 7.101417 0.000000 9.149722 6.824559 9.445415 4.841421 5.641700 4.511040 2.168121 6.319394 3.274880 4.174181 7.140576 2.868507 6.795105 1.106177 8.611825 10.638799 11.191980 3.574501 4.990435 2.826067 7.703890 0.000000 9.154949 6.824922 9.445305 4.842250 5.643786 4.512618 2.168257 6.320509 3.276587 4.173677 7.142350 2.867033 6.797100 1.106139 8.613827 10.644009 11.201457 3.576959 4.989503 2.822840 7.706061 1.777408 0.000000 9.147953 7.138814 9.051305 4.874200 4.962429 4.096132 2.176030 6.379213 2.667434 4.625362 6.910494 3.484123 6.264336 1.101837 8.389994 10.618817 11.370736 2.470177 5.628552 3.852064 7.034324 1.787702 1.787856 0.000000 2.121701 4.770496 2.676954 6.261025 6.366664 6.862858 9.047431 4.813983 8.281534 7.215975 4.085893 8.540234 5.056294 10.548159 2.698086 1.105380 2.202678 8.849414 6.960283 9.319568 4.944861 11.097270 10.956671 10.926256 0.000000 2.121853 4.786209 2.666257 6.263378 6.355170 6.857754 9.046706 4.819822 8.276097 7.223488 4.082195 8.545502 5.044124 10.546408 2.692892 1.105386 2.202871 8.839846 6.973428 9.327843 4.926267 10.952742 11.100383 10.921136 1.788522 0.000000 3.393125 5.537165 4.865536 7.586317 8.259442 8.491050 10.403511 6.072942 9.874527 8.234983 5.799886 9.617770 7.016690 11.907664 4.571618 2.166035 1.105537 10.599589 7.681099 10.207351 7.094190 12.290217 12.299399 12.449976 2.553630 2.554132 0.000000 2.666426 4.216701 4.640961 6.360880 7.348241 7.385543 9.113695 4.898483 8.708149 6.875855 4.909953 8.245377 6.231863 10.595334 3.979345 2.176319 1.103078 9.510232 6.262286 8.777170 6.525551 10.870921 11.027059 11.201510 3.114376 2.550293 1.793518 0.000000 2.665871 4.198015 4.646939 6.357760 7.357554 7.389541 9.113574 4.891971 8.712538 6.867091 4.912432 8.239040 6.241170 10.596223 3.982472 2.176418 1.103074 9.518387 6.246753 8.767476 6.539179 11.015503 10.881663 11.205678 2.550535 3.114574 1.793600 1.786584 0.000000 1.2919996 0.2286499 0.1949947 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= 186 186 186 186 187 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 6972 LenP2D= 22974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.99D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 186 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -798.226393495292 -798.287570478451 -0.061176983159 -798.405359219720 -0.117788741269 -796.816580290347 1.588778929373 -798.454739192381 -1.638158902034 -798.522712448974 -0.067973256593 -798.593486913173 -0.070774464199 -798.623892916664 -0.030406003491 -798.628180660580 -0.004287743916 -798.628515165160 -0.000334504580 -798.628545267135 -0.000030101975 -798.628548294454 -0.000003027320 -798.628572512852 -0.000024218398 -798.628572243067 0.000000269785 -798.628572774555 -0.000000531488 -798.628572824737 -0.000000050182 -798.628572854197 -0.000000029459 -798.628572855464 -0.000000001267 -798.628572855512 -0.000000000048 -798.628572855570 -0.000000000058 -798.628572855546 0.000000000024 -798.628572856 21 7.962541365879e+02 -4.185566030178e+03 1.430298699020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.79647068e+00 -1.01149733e+00 -4.00235786e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000404333 -0.009628601 -0.008717861 0.004304281 -0.056085206 0.013077626 -0.033719814 0.039508916 0.012679174 0.023018503 -0.005971788 -0.000606094 -0.013192011 0.031474081 -0.004885816 0.066076650 -0.011530121 -0.002729513 0.026980151 -0.032026033 0.003482533 -0.051818833 0.045357807 -0.006367810 -0.051925768 0.020379847 0.000501901 -0.022708888 -0.017029425 0.004623593 0.009493016 -0.037442254 0.005959734 0.028344432 0.006907760 -0.003412411 0.016401216 0.054109522 -0.009132875 0.003413023 0.006326674 -0.001323837 0.038064302 -0.030165769 -0.004451307 -0.030001879 -0.006696686 -0.000826473 0.006890215 -0.005779122 -0.002137658 -0.002858731 0.006557541 -0.000937481 -0.010513717 -0.000722181 0.000916469 0.001749913 -0.005851345 0.000900238 -0.005687165 0.004476968 0.000365672 0.003155143 -0.005280594 -0.003622088 0.003734262 -0.003809905 0.004607877 0.002000336 0.004517317 -0.000940629 -0.002454907 0.005156323 0.005808665 -0.003329298 0.007862329 -0.000977068 -0.006708955 0.000450043 0.000329921 0.000485387 -0.000778887 -0.006362180 0.001213470 -0.004287210 0.004177695 0.066076650 0.019443354 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -798.662999487829 -798.663075448828 -0.000075960999 -798.663068101887 0.000007346941 -798.663076686340 -0.000008584453 -798.662958921312 0.000117765029 -798.662957951178 0.000000970134 -798.662959333589 -0.000001382411 -798.662959302448 0.000000031141 -798.662959380469 -0.000000078021 -798.662959382367 -0.000000001898 -798.662959382554 -0.000000000187 -798.662959382577 -0.000000000023 -798.662959382592 -0.000000000015 -798.662959383 13 7.949656067293e+02 -4.137843021993e+03 1.407336306152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 28 H 1S 2S 29 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|28 H 1S|2S|29 H 1S|2S 1.13243 0.85920 0.95559 0.90391 1.01752 1.14176 1.24865 0.20710 0.31744 0.46087 1.13253 0.85914 0.97587 0.86357 1.27177 1.06448 1.03966 0.41203 0.22882 0.37814 1.13253 0.85917 0.97329 0.86138 1.24601 1.09832 1.03262 0.39398 0.28553 0.39246 1.15934 0.83083 0.84076 0.73825 1.00326 0.98963 1.05951 0.16545 0.06736 0.41094 1.15973 0.83028 0.88581 0.75512 0.96790 1.07966 0.89064 -0.05184 0.20866 0.30352 1.17444 0.81403 0.78324 0.28100 0.93925 0.82042 0.79030 -0.04490 0.07454 0.19250 1.17447 0.81402 0.76573 0.37253 0.92043 0.91942 0.71675 -0.13167 -0.21675 0.21109 1.17455 0.81382 0.78596 0.25619 0.79454 0.91440 0.77138 0.05825 0.02438 0.17227 1.17435 0.81397 0.75277 0.57219 0.90020 0.95774 0.77055 0.13510 0.16257 0.22360 1.17439 0.81412 0.76876 0.46955 0.93733 0.89455 0.75481 -0.00222 0.11548 0.19805 1.17423 0.81395 0.74079 0.48530 0.89026 0.89623 0.85622 -0.01917 -0.11812 0.28276 1.17433 0.81405 0.74693 0.57975 0.92001 0.93456 0.77958 0.04280 0.09397 0.24155 1.17446 0.81394 0.77169 0.54727 0.88699 0.97772 0.70308 0.12940 0.18419 0.19388 1.17418 0.81433 0.72345 0.73697 0.86367 0.94524 0.93024 0.13350 0.24951 0.21692 1.17457 0.81385 0.80043 0.23836 0.90300 0.81151 0.74545 0.06142 0.07330 0.17000 1.17444 0.81420 0.75099 0.59956 0.65873 0.93834 0.97639 0.03819 0.07935 0.19639 1.17422 0.81436 0.72639 0.68202 0.91689 0.86564 0.93777 0.18989 0.12417 0.23810 0.50899 0.21258 0.50169 0.20019 0.51134 0.24694 0.50881 0.20487 0.50521 0.25276 0.50524 0.25282 0.50973 0.25152 0.51296 0.25978 0.51289 0.25982 0.50772 0.28775 0.50846 0.25818 0.50843 0.25774 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.244462 -0.225999 -0.275302 -0.265333 -0.029475 0.175167 0.453986 0.234266 -0.463044 -0.124832 -0.002456 -0.327521 -0.382617 -0.788003 0.208099 -0.226584 -0.669450 0.278428 0.298116 0.241713 0.286321 0.242030 0.241941 0.238752 0.227259 0.227289 0.204525 0.233356 0.233827 0.00000 2.07448874e+00 -9.86443633e-01 1.59791937e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2728 -2.5073 0.0406 5.8387 -67.3229 -106.8411 -99.1531 -0.3904 0.1704 0.1178 23.7828 -15.7354 -8.0474 -0.3904 0.1704 0.1178 54.8844 -6.4731 29.5896 30.2357 -43.7971 7.1662 -9.2446 4.8499 11.0131 -0.3646 -4888.7768 -1111.8948 -126.3775 54.0204 -41.0312 -81.0630 -7.0669 -54.9297 -8.2564 -1176.9107 -1012.8350 -207.6165 3.3242 -21.6706 -21.1684 0 -798.6629594 6.59E-9 2.988E-5 17.6819066,-11.6988611,-5.9830454,-0.2902659,0.1266643,0.0875726 C01 [X(C12H12N2O3)] 2.0744887 -0.9864436 0.0159792 @ 0.000138826 0.000005885 0.000009245 -0.000005127 0.000056998 0.000005050 0.000026226 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220.13999999999993 AuxInfo=1/0/N:17,14,16,12,10,9,13,7,11,6,8,15,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:29OO1O1NN2C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;s4s5;;s2s4;s6s7;s4;s8;s7s10;s5s11;s7;s1s3s11;s1;s16;s9;s10;s12;s13;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000079493 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:17,14,16,12,10,9,13,7,11,6,8,15,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:29OO1O1NN2C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;s4s5;;s2s4;s6s7;s4;s8;s7s10;s5s11;s7;s1s3s11;s1;s16;s9;s10;s12;s13;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23759.inp" -scrdir="/scratch/" chk=000079493-Freq.chk nprocshared=4 mem=7GB #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 000079493 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 16 16 16 14 14 12 12 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 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 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| 0.000150 0.000029 0.042113 0.013912 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.878789e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1136.8781910072 194 456 194 61 61 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.13999999999993 AuxInfo=1/0/N:17,14,16,12,10,9,13,7,11,6,8,15,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:29OO1O1NN2C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;s4s5;;s2s4;s6s7;s4;s8;s7s10;s5s11;s7;s1s3s11;s1;s16;s9;s10;s12;s13;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.785908 0.000000 2.327713 4.382801 0.000000 4.353506 2.364090 4.874469 0.000000 4.878314 4.201907 4.164352 2.427363 0.000000 5.123980 3.663076 5.005365 1.411602 1.363262 0.000000 7.181980 4.997589 7.428817 2.831701 3.708281 2.474547 0.000000 2.854401 1.256853 3.745388 1.516508 2.954363 2.569024 4.346352 0.000000 6.528843 4.795862 6.401120 2.432771 2.422322 1.430318 1.396755 3.853334 0.000000 5.250840 2.703883 6.136346 1.388882 3.690001 2.435293 2.450530 2.472396 2.790068 0.000000 2.408958 2.468050 2.424273 2.454215 2.476203 2.818237 5.110229 1.447651 4.248136 3.720646 0.000000 6.595596 4.086312 7.288203 2.414257 4.190781 2.827573 1.439964 3.767456 2.427495 1.383020 4.868336 0.000000 3.684423 3.694942 2.810180 2.729664 1.359077 2.321642 4.796182 2.483324 3.644308 4.118429 1.416085 4.966128 0.000000 8.693839 6.465766 8.871690 4.343446 4.967832 3.870323 1.511997 5.857262 2.545912 3.829535 6.594639 2.559595 6.167257 0.000000 1.387769 3.124979 1.262559 3.879202 3.763105 4.294076 6.593206 2.590143 5.724082 5.044820 1.487683 6.275928 2.461240 8.081308 0.000000 1.495586 4.180563 2.732621 5.847274 6.185680 6.564797 8.673487 4.349944 7.982878 6.730577 3.778858 8.083783 4.901050 10.184957 2.440269 0.000000 2.417920 4.431697 4.222848 6.500724 7.291888 7.446233 9.310719 4.991724 8.814421 7.129723 4.817246 8.512572 6.097553 10.812392 3.707045 1.524954 0.000000 7.214300 5.749138 6.757966 3.398216 2.596518 2.142954 2.184571 4.707414 1.092788 3.881291 4.839574 3.442593 3.948065 2.805480 6.258274 8.618342 9.569125 0.000000 4.990052 2.226224 6.273720 2.087795 4.514350 3.380019 3.473595 2.537169 3.879701 1.093008 3.961427 2.198857 4.680358 4.754341 5.080065 6.406095 6.581801 4.969096 0.000000 7.359992 4.694835 8.249111 3.395337 5.284374 3.921117 2.207002 4.611415 3.426647 2.139187 5.825434 1.093838 6.027632 2.780914 7.180480 8.824868 9.104860 4.367446 2.538608 0.000000 3.966418 4.599720 2.408924 3.824744 2.090748 3.301516 5.754815 3.457443 4.509894 5.213411 2.150758 6.030286 1.095176 7.055734 2.593051 4.929208 6.288159 4.613123 5.759066 7.101417 0.000000 9.149722 6.824559 9.445416 4.841421 5.641700 4.511040 2.168121 6.319394 3.274881 4.174181 7.140577 2.868507 6.795106 1.106177 8.611825 10.638799 11.191981 3.574501 4.990435 2.826067 7.703890 0.000000 9.154949 6.824923 9.445306 4.842250 5.643786 4.512619 2.168258 6.320509 3.276587 4.173678 7.142351 2.867033 6.797100 1.106139 8.613828 10.644009 11.201458 3.576960 4.989504 2.822840 7.706061 1.777408 0.000000 9.147953 7.138813 9.051305 4.874200 4.962429 4.096132 2.176030 6.379213 2.667433 4.625362 6.910494 3.484122 6.264336 1.101837 8.389994 10.618817 11.370736 2.470177 5.628551 3.852064 7.034323 1.787703 1.787856 0.000000 2.121701 4.770495 2.676954 6.261025 6.366664 6.862858 9.047431 4.813983 8.281534 7.215975 4.085893 8.540234 5.056294 10.548159 2.698086 1.105380 2.202678 8.849414 6.960283 9.319568 4.944862 11.097270 10.956672 10.926256 0.000000 2.121854 4.786208 2.666257 6.263379 6.355171 6.857754 9.046706 4.819822 8.276098 7.223488 4.082195 8.545502 5.044124 10.546408 2.692892 1.105386 2.202871 8.839846 6.973427 9.327843 4.926267 10.952742 11.100384 10.921136 1.788521 0.000000 3.393126 5.537165 4.865536 7.586317 8.259442 8.491050 10.403511 6.072942 9.874527 8.234984 5.799887 9.617771 7.016690 11.907664 4.571617 2.166036 1.105537 10.599589 7.681099 10.207351 7.094191 12.290218 12.299400 12.449977 2.553630 2.554132 0.000000 2.666426 4.216701 4.640961 6.360880 7.348241 7.385542 9.113695 4.898482 8.708149 6.875854 4.909953 8.245377 6.231862 10.595334 3.979345 2.176319 1.103078 9.510232 6.262286 8.777170 6.525551 10.870921 11.027059 11.201509 3.114376 2.550292 1.793519 0.000000 2.665872 4.198016 4.646939 6.357761 7.357554 7.389541 9.113574 4.891971 8.712538 6.867091 4.912432 8.239040 6.241170 10.596223 3.982472 2.176418 1.103074 9.518388 6.246753 8.767476 6.539180 11.015504 10.881664 11.205678 2.550535 3.114574 1.793600 1.786584 0.000000 C12H12N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.13999999999993 AuxInfo=1/0/N:17,14,16,12,10,9,13,7,11,6,8,15,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:29OO1O1NN2C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;s4s5;;s2s4;s6s7;s4;s8;s7s10;s5s11;s7;s1s3s11;s1;s16;s9;s10;s12;s13;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2919999 0.2286499 0.1949947 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= 8001 NPrTT= 41434 LenC2= 6972 LenP2D= 22974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.99D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 186 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -798.279940952518 -798.234256070331 0.045684882186 -798.266804288845 -0.032548218514 -796.091730711872 2.175073576973 -798.488360317472 -2.396629605600 -798.458716148866 0.029644168606 -798.542087708345 -0.083371559479 -798.649917239508 -0.107829531162 -798.660258722465 -0.010341482958 -798.662751081291 -0.002492358826 -798.663037837084 -0.000286755793 -798.663062883243 -0.000025046160 -798.663065158175 -0.000002274932 -798.662937904834 0.000127253341 -798.662937796998 0.000000107835 -798.662938178114 -0.000000381115 -798.662938284491 -0.000000106377 -798.662938320854 -0.000000036363 -798.662938324208 -0.000000003354 -798.662938324551 -0.000000000343 -798.662938324555 -0.000000000004 -798.662938324604 -0.000000000049 -798.662938325 22 7.949656951645e+02 -4.137843326766e+03 1.407336502270e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614134. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.01D-15 1.11D-09 XBig12= 7.32D+02 1.77D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.01D-15 1.11D-09 XBig12= 2.54D+02 2.26D+00. 87 vectors produced by pass 2 Test12= 9.01D-15 1.11D-09 XBig12= 1.49D+00 1.34D-01. 87 vectors produced by pass 3 Test12= 9.01D-15 1.11D-09 XBig12= 1.06D-03 3.18D-03. 66 vectors produced by pass 4 Test12= 9.01D-15 1.11D-09 XBig12= 1.82D-07 4.68D-05. 14 vectors produced by pass 5 Test12= 9.01D-15 1.11D-09 XBig12= 1.84D-11 4.20D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.11D-09 XBig12= 2.26D-15 4.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 430 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.766 13.979 162.580 -0.237 0.205 74.212 485.130 36.795 410.650 -0.821 0.845 115.236 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1544.900S 2017-06-12T08:32:44.000+02:00 -18.79350 -18.75392 -18.74582 -14.09763 -14.01022 -10.02414 -10.02208 -10.01028 -9.97815 -9.96557 -9.95616 -9.94684 -9.94596 -9.94079 -9.93382 -9.92324 -9.88522 -0.99716 -0.97815 -0.93115 -0.91587 -0.86364 -0.79051 -0.74220 -0.72087 -0.69534 -0.67729 -0.62448 -0.60824 -0.59766 -0.57099 -0.52495 -0.50941 -0.49375 -0.48274 -0.44848 -0.43876 -0.43797 -0.43236 -0.42487 -0.40363 -0.40260 -0.38710 -0.38427 -0.37175 -0.36617 -0.35497 -0.34798 -0.34675 -0.34314 -0.33974 -0.33270 -0.30829 -0.29238 -0.28338 -0.26451 -0.24393 -0.23282 -0.22609 -0.21660 -0.20817 -0.10920 -0.09485 -0.04611 -0.03209 0.03807 0.06519 0.06564 0.07259 0.09157 0.09441 0.09920 0.10784 0.11528 0.11934 0.13020 0.13298 0.14270 0.15229 0.16333 0.16928 0.17279 0.17661 0.18634 0.19107 0.19734 0.20069 0.21171 0.21188 0.21530 0.22240 0.22679 0.25133 0.25975 0.26028 0.27551 0.28023 0.28990 0.29158 0.29227 0.30098 0.30800 0.31011 0.31038 0.31560 0.32963 0.33098 0.33936 0.34161 0.36535 0.37210 0.37219 0.37809 0.38160 0.39983 0.40343 0.41720 0.44364 0.45377 0.45460 0.46807 0.47287 0.48654 0.50205 0.50232 0.51838 0.52831 0.55419 0.57247 0.58790 0.59085 0.61078 0.63297 0.64614 0.68164 0.69240 0.71348 0.73087 0.73975 0.76319 0.80498 0.81090 0.81945 0.84946 0.85177 0.87153 0.87495 0.87784 0.90882 0.92424 0.94675 0.95354 0.97482 0.99083 0.99674 0.99757 1.01197 1.03807 1.05100 1.07422 1.08365 1.08876 1.08912 1.12199 1.14254 1.19564 1.23125 1.26244 1.26855 1.28177 1.32947 1.33924 1.43640 1.51980 1.65818 1.72718 1.78303 22.27298 22.36378 22.47072 22.50267 22.51916 22.55667 22.59527 22.60353 22.63017 22.65392 22.70132 22.71094 31.44803 31.55473 41.52369 41.56265 41.57096 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.244476 -0.226007 -0.275309 -0.265299 -0.029493 0.175111 0.454029 0.234291 -0.463039 -0.124863 -0.002418 -0.327491 -0.382635 -0.788036 0.208105 -0.226574 -0.669439 0.278426 0.298118 0.241706 0.286332 0.242032 0.241942 0.238750 0.227251 0.227287 0.204522 0.233353 0.233823 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 O O O N N C C C C C C C C C C C C -0.244476 -0.226007 -0.275309 -0.265299 -0.029493 0.175111 0.454029 0.234291 -0.184612 0.173255 -0.002418 -0.085785 -0.096303 -0.065312 0.208105 0.227963 0.002259 0.00000 -2.05197628e+00 -1.03256483e+00 1.30367539e-02 2.75766063e+02 1.39789111e+01 1.62579520e+02 -2.37396758e-01 2.05383308e-01 7.42118034e+01 -9.7702 -7.7697 -4.1760 -0.0007 -0.0005 -0.0001 14.5670 46.5635 59.3771 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6925 46.5281 59.3668 78.4141 88.9154 94.9554 115.3132 186.0381 194.6492 235.8749 255.9636 262.1696 283.4957 322.2006 345.7712 364.2975 405.0537 429.2373 469.1114 479.2247 517.0186 567.7302 596.4249 625.2794 672.2082 706.6577 729.7359 733.0677 782.9117 798.4314 803.2897 822.9119 832.7459 885.0828 906.4450 932.2059 979.2028 985.5418 998.6244 1018.7759 1027.5142 1049.2181 1088.0855 1112.8423 1128.3429 1132.8641 1156.0909 1229.7881 1245.4997 1275.1715 1276.5659 1306.1660 1336.9164 1359.6994 1375.8595 1398.6672 1399.8963 1452.3160 1457.3909 1459.9353 1465.8460 1471.7994 1481.3306 1485.6972 1494.7466 1553.6771 1581.9716 1641.5167 1671.1865 2983.3385 2996.1470 3006.9990 3060.7726 3065.6785 3092.9829 3103.3377 3110.0431 3153.3430 3161.9123 3180.0523 3186.3611 4.4577 3.1446 4.9306 3.9532 1.1906 3.3787 2.4069 3.2843 4.4305 1.3945 4.8736 4.4749 5.1944 6.1408 4.8331 5.2436 5.5734 3.0801 5.5650 3.4076 6.9799 7.2070 7.4743 3.9540 7.2769 7.1692 6.6785 6.0592 5.6183 1.1168 6.7249 4.1933 1.3386 6.2289 1.3934 3.2453 1.4214 1.3189 1.7880 2.3194 3.8343 1.5786 7.9698 2.2304 2.0207 1.4582 1.8826 1.8991 1.1402 1.7110 3.3657 3.0850 1.8840 1.6989 4.4614 1.2755 1.2346 2.2221 1.8870 1.0400 1.0449 1.0881 3.9254 1.0743 2.3839 6.4463 10.9250 6.7027 11.0198 1.0381 1.0362 1.0577 1.0970 1.1068 1.0985 1.0989 1.1021 1.0922 1.0891 1.0932 1.0977 0.0004 0.0040 0.0102 0.0143 0.0055 0.0179 0.0189 0.0670 0.0989 0.0457 0.1881 0.1812 0.2460 0.3756 0.3405 0.4100 0.5388 0.3344 0.7216 0.4611 1.0993 1.3686 1.5665 0.9108 1.9373 2.1093 2.0954 1.9185 2.0290 0.4195 2.5567 1.6731 0.5469 2.8749 0.6745 1.6616 0.8030 0.7547 1.0506 1.4183 2.3851 1.0239 5.5593 1.6274 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