Gaussian 09 GINC-KIMIK2068 CBGUSER 000281507 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.11919999999992 0 1 AuxInfo=1/0/N:9,11,13,10,8,7,14,12,5,6,4,3,2,1/CRV:7.2,8.3,11.1,13.1/rA:30OO1NN1CCCCCCCC3CC2HHHHHHHHHHHHHHHH/rB:;;;;s1s3s5;s5;s5;s5;s7;s6;s2s3s10;s8;s4s13;s7;s7;s8;s8;s9;s9;s9;s10;s10;s3;s11;s11;s11;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9061.inp" -scrdir="/scratch/" chk=000281507.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 000281507 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 4 5 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 6 30 12 6 12 24 14 6 7 8 9 11 10 15 16 13 17 18 19 20 21 12 22 23 25 26 27 14 28 29 1.4405 0.9767 1.2185 1.479 1.4043 1.0256 1.1554 1.5781 1.5471 1.5458 1.5346 1.5262 1.5253 1.1078 1.1096 1.5363 1.1101 1.1098 1.1014 1.0963 1.0942 1.5106 1.1133 1.1128 1.098 1.1016 1.0954 1.4541 1.116 1.1154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 6 6 6 12 6 6 6 7 7 8 1 1 1 3 3 5 5 5 5 10 10 15 5 5 5 13 13 17 5 5 5 19 19 20 7 7 7 12 12 22 6 6 6 25 25 26 2 2 3 8 8 8 14 14 28 1 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 30 12 24 24 7 8 9 8 9 9 3 5 11 5 11 11 10 15 16 15 16 16 13 17 18 17 18 18 19 20 21 20 21 21 12 22 23 22 23 23 25 26 27 26 27 27 3 10 10 14 28 29 28 29 29 112.5863 126.0277 116.6256 116.6169 107.5955 109.0665 108.4143 111.9858 109.126 110.5448 106.9074 109.3744 102.9078 111.3777 110.3222 115.3026 112.8443 110.0919 109.2167 109.5574 109.9486 104.8784 113.3615 109.4318 109.9264 108.961 109.5731 105.2659 111.2163 111.9367 112.1836 106.4057 107.4681 107.3218 114.5334 110.8774 110.4686 107.6581 108.347 104.4192 111.1974 110.5992 112.5467 105.7259 108.505 107.9801 118.5144 123.0773 118.3783 110.9482 110.3749 110.6155 109.4725 109.5512 105.7427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A56 A57 4 4 14 14 13 13 27 27 -1 -2 180.1542 estimate D2E/DX2|estimate D2E/DX2 179.8425 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 30 30 30 12 12 12 24 24 24 6 6 24 24 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 1 1 1 3 3 3 5 5 5 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 7 7 22 22 23 23 1 1 1 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 3 5 11 1 5 11 1 5 11 2 10 2 10 1 3 11 1 3 11 1 3 11 10 15 16 10 15 16 10 15 16 13 17 18 13 17 18 13 17 18 19 20 21 19 20 21 19 20 21 25 26 27 25 26 27 25 26 27 12 22 23 12 22 23 12 22 23 14 28 29 14 28 29 14 28 29 2 3 2 3 2 3 -53.9874 66.7259 -170.2228 94.0435 -25.3847 -154.7614 -75.7898 164.7821 35.4054 -173.4019 8.5274 -3.5678 178.3614 -69.0527 48.8983 175.5961 169.2684 -72.7807 53.9172 48.8429 166.7939 -66.5083 -60.5675 176.6892 62.0413 59.2748 -63.4685 -178.1164 -178.0017 59.255 -55.3929 177.1673 -60.9827 54.1598 58.1895 -179.9604 -64.818 -63.725 58.1251 173.2675 -44.6885 74.1907 -165.0883 72.2273 -168.8934 -48.1725 -164.1905 -45.3113 75.4097 -72.8787 44.2717 165.1426 173.3527 -69.497 51.3739 46.1207 163.271 -75.8581 44.9722 -77.0979 167.635 168.0135 45.9434 -69.3237 -77.2264 160.7035 45.4364 178.3598 56.8293 -59.8466 56.2472 -65.2833 178.0408 -58.4382 -179.9687 63.3555 164.6884 -17.3347 -71.5043 106.4726 40.8847 -141.1384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 179 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6446 LenP2D= 22217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.95D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00182 0.00295 0.00366 0.00436 0.00590 0.00743 0.00925 0.01078 0.02565 0.02829 0.03691 0.03909 0.04478 0.04664 0.04816 0.04900 0.04966 0.05297 0.05438 0.05451 0.05553 0.05630 0.05777 0.05825 0.06486 0.06914 0.07361 0.07854 0.08371 0.08482 0.08588 0.09039 0.09923 0.11134 0.12361 0.12636 0.15066 0.15326 0.15546 0.15948 0.15958 0.16004 0.16011 0.16087 0.16161 0.16285 0.16377 0.17044 0.18052 0.22525 0.22753 0.23634 0.25173 0.25653 0.27026 0.28253 0.28902 0.29135 0.29648 0.30259 0.30678 0.31973 0.32083 0.32213 0.32321 0.32604 0.32624 0.32752 0.32976 0.33097 0.33508 0.33619 0.33930 0.34158 0.34295 0.34425 0.37206 0.38073 0.42415 0.43560 0.52219 0.85888 1.31913 RFO step: Lambda=-1.97978242D-07. 1 2 0.00082433 0.00000062 0.00000061 0.00000023 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 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.82127 1.87371 2.39096 2.78608 2.63779 1.93905 2.25528 2.99336 2.94440 2.95423 2.92827 2.90210 2.91468 2.08925 2.09443 2.94097 2.08782 2.08902 2.08359 2.08818 2.08913 2.88908 2.09387 2.08643 2.08100 2.08657 2.08147 2.78377 2.09028 2.09024 1.89301 2.24196 2.03172 1.99680 1.86377 1.90692 1.91407 1.95003 1.90644 1.92163 1.90482 1.92262 1.79682 1.91867 1.91091 2.00508 1.96839 1.92165 1.89438 1.91616 1.92389 1.83455 1.98831 1.89819 1.93325 1.88080 1.89753 1.86081 1.92625 1.95180 1.93424 1.88402 1.88601 1.87923 1.99955 1.93615 1.95003 1.85527 1.86918 1.84441 1.92347 1.90398 1.95245 1.87390 1.90895 1.89925 2.10975 2.13617 2.03675 1.95178 1.92837 1.93628 1.88947 1.88647 1.86867 3.12903 3.14189 -0.74273 1.36532 -2.77149 1.60982 -0.50064 -2.71879 -1.35013 2.82260 0.60445 -3.00170 0.17338 -0.03873 3.13635 -1.20621 0.89350 3.05789 2.96517 -1.21830 0.94609 0.85746 2.95718 -1.16162 -1.07309 3.06326 1.06390 1.01103 -1.13580 -3.13516 3.14143 0.99460 -1.00476 3.02081 -1.16439 0.87516 0.96236 3.06034 -1.18330 -1.15929 0.93869 2.97824 -0.81671 1.28088 -2.90533 1.22030 -2.96530 -0.86833 -2.91548 -0.81789 1.27908 -1.06951 0.98374 3.08590 -3.09391 -1.04067 1.06149 1.02078 3.07403 -1.10700 0.77001 -1.33046 2.89955 2.91990 0.81943 -1.23374 -1.35035 2.83237 0.77920 3.05627 0.95034 -1.11933 0.94854 -1.15739 3.05612 -1.06188 3.11538 1.04570 2.89112 -0.28451 -1.24732 1.86023 0.71812 -2.45751 -0.00001 -0.00005 0.00019 -0.00003 -0.00009 -0.00002 -0.00019 0.00008 -0.00001 0.00003 0.00007 0.00005 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00004 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00007 0.00007 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00006 0.00006 0.00017 0.00004 -0.00011 -0.00002 0.00003 0.00011 -0.00003 0.00007 0.00011 0.00012 0.00009 -0.00002 0.00002 0.00008 -0.00003 -0.00004 -0.00004 -0.00002 -0.00001 0.00003 -0.00003 -0.00002 -0.00004 -0.00004 0.00000 0.00012 -0.00002 -0.00003 0.00026 0.00002 0.00008 -0.00009 -0.00015 0.00006 0.00013 0.00001 -0.00005 0.00001 0.00000 0.00015 -0.00006 0.00001 -0.00012 0.00001 0.00005 -0.00009 -0.00001 0.00011 0.00003 -0.00010 0.00009 -0.00012 0.00005 -0.00013 0.00001 0.00010 -0.00006 -0.00006 0.00006 0.00004 0.00001 0.00002 -0.00010 0.00014 -0.00004 -0.00003 -0.00006 0.00011 0.00010 -0.00017 -0.00013 0.00010 0.00001 0.00010 0.00013 -0.00016 0.00005 0.00003 -0.00002 0.00000 -0.00007 -0.00007 0.00012 0.00000 -0.00015 -0.00087 -0.00076 -0.00071 0.00031 0.00012 0.00019 0.00029 0.00009 0.00016 0.00021 -0.00024 0.00025 -0.00020 -0.00006 0.00005 -0.00010 -0.00001 0.00010 -0.00005 -0.00013 -0.00003 -0.00017 -0.00018 -0.00029 -0.00012 -0.00020 -0.00031 -0.00014 -0.00022 -0.00033 -0.00016 -0.00001 -0.00020 -0.00013 0.00013 -0.00006 0.00002 0.00019 0.00000 0.00007 0.00096 0.00094 0.00096 0.00083 0.00080 0.00082 0.00081 0.00078 0.00080 -0.00040 -0.00032 -0.00039 -0.00032 -0.00024 -0.00031 -0.00025 -0.00016 -0.00024 0.00010 0.00011 -0.00009 0.00010 0.00011 -0.00009 0.00006 0.00007 -0.00013 -0.00002 0.00006 -0.00008 0.00017 0.00025 0.00011 0.00012 0.00020 0.00006 -0.00032 0.00015 -0.00023 0.00024 -0.00015 0.00032 -0.00011 -0.00012 0.00011 -0.00016 -0.00016 -0.00002 -0.00013 0.00011 0.00003 0.00000 0.00015 0.00007 -0.00006 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00006 -0.00005 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00022 0.00015 0.00019 0.00001 0.00009 0.00008 -0.00016 0.00006 -0.00008 -0.00024 0.00011 -0.00003 0.00002 -0.00002 0.00014 -0.00011 0.00008 0.00009 0.00008 -0.00013 0.00000 -0.00021 0.00015 0.00007 0.00000 0.00002 -0.00001 -0.00006 -0.00004 -0.00006 0.00008 0.00004 0.00005 0.00002 0.00000 -0.00004 0.00002 -0.00003 0.00004 -0.00022 0.00011 0.00003 0.00005 0.00002 0.00001 -0.00014 -0.00018 0.00031 -0.00005 -0.00009 0.00002 0.00003 0.00003 0.00006 -0.00033 0.00030 0.00098 0.00092 0.00112 0.00022 0.00023 0.00005 -0.00062 -0.00061 -0.00079 -0.00090 -0.00081 -0.00008 0.00001 0.00055 0.00033 0.00043 0.00068 0.00046 0.00056 0.00067 0.00045 0.00055 -0.00005 -0.00013 -0.00022 -0.00002 -0.00010 -0.00020 -0.00018 -0.00026 -0.00035 0.00067 0.00064 0.00075 0.00070 0.00066 0.00078 0.00078 0.00074 0.00086 0.00116 0.00119 0.00118 0.00125 0.00128 0.00127 0.00104 0.00107 0.00106 -0.00075 -0.00075 -0.00064 -0.00045 -0.00046 -0.00035 -0.00056 -0.00057 -0.00046 -0.00056 -0.00060 -0.00063 -0.00048 -0.00052 -0.00055 -0.00051 -0.00055 -0.00058 -0.00003 0.00003 0.00000 -0.00008 -0.00002 -0.00006 -0.00007 -0.00001 -0.00005 0.00097 0.00088 0.00099 0.00090 0.00103 0.00094 -0.00005 -0.00006 0.00028 -0.00011 -0.00027 -0.00003 -0.00010 0.00022 0.00000 0.00007 0.00026 0.00019 0.00003 0.00000 0.00002 0.00007 -0.00004 -0.00004 -0.00003 -0.00003 -0.00005 0.00009 -0.00007 -0.00003 -0.00005 -0.00007 -0.00001 0.00011 -0.00003 -0.00005 0.00023 -0.00020 0.00023 0.00009 -0.00014 0.00015 0.00021 -0.00015 0.00001 -0.00007 -0.00024 0.00026 -0.00009 0.00003 -0.00014 0.00015 -0.00006 -0.00001 0.00008 0.00019 -0.00010 -0.00010 -0.00012 0.00003 0.00012 -0.00013 0.00002 0.00008 -0.00011 -0.00010 0.00000 0.00012 0.00005 0.00007 -0.00009 0.00015 -0.00008 -0.00002 -0.00010 0.00015 -0.00011 -0.00005 -0.00011 0.00015 0.00003 0.00011 -0.00001 -0.00034 0.00036 -0.00002 -0.00011 0.00002 -0.00004 -0.00003 0.00018 -0.00033 0.00014 0.00011 0.00015 0.00041 0.00054 0.00035 0.00024 -0.00033 -0.00052 -0.00063 -0.00069 -0.00106 0.00017 -0.00019 0.00049 0.00038 0.00033 0.00068 0.00056 0.00051 0.00054 0.00042 0.00037 -0.00023 -0.00042 -0.00034 -0.00022 -0.00041 -0.00033 -0.00040 -0.00059 -0.00051 0.00066 0.00043 0.00062 0.00083 0.00061 0.00079 0.00097 0.00074 0.00093 0.00212 0.00212 0.00214 0.00207 0.00208 0.00209 0.00185 0.00185 0.00186 -0.00115 -0.00107 -0.00104 -0.00077 -0.00069 -0.00066 -0.00081 -0.00073 -0.00069 -0.00046 -0.00049 -0.00072 -0.00038 -0.00041 -0.00064 -0.00045 -0.00048 -0.00071 -0.00004 0.00009 -0.00008 0.00009 0.00022 0.00005 0.00005 0.00018 0.00001 0.00065 0.00103 0.00077 0.00115 0.00089 0.00126 2.82122 1.87366 2.39124 2.78596 2.63753 1.93902 2.25518 2.99358 2.94441 2.95430 2.92853 2.90229 2.91471 2.08925 2.09445 2.94104 2.08778 2.08899 2.08356 2.08814 2.08908 2.88917 2.09380 2.08641 2.08095 2.08651 2.08146 2.78388 2.09026 2.09019 1.89324 2.24176 2.03195 1.99689 1.86363 1.90707 1.91427 1.94988 1.90645 1.92156 1.90458 1.92288 1.79674 1.91869 1.91077 2.00522 1.96833 1.92164 1.89446 1.91635 1.92378 1.83446 1.98819 1.89822 1.93337 1.88067 1.89755 1.86089 1.92613 1.95170 1.93424 1.88414 1.88606 1.87930 1.99946 1.93629 1.94995 1.85526 1.86908 1.84456 1.92335 1.90392 1.95235 1.87405 1.90898 1.89936 2.10975 2.13583 2.03711 1.95177 1.92826 1.93630 1.88943 1.88644 1.86885 3.12870 3.14203 -0.74262 1.36547 -2.77108 1.61036 -0.50029 -2.71855 -1.35046 2.82208 0.60382 -3.00239 0.17232 -0.03856 3.13616 -1.20572 0.89388 3.05822 2.96584 -1.21774 0.94660 0.85800 2.95760 -1.16124 -1.07332 3.06284 1.06356 1.01081 -1.13621 -3.13550 3.14103 0.99401 -1.00528 3.02147 -1.16396 0.87578 0.96319 3.06095 -1.18250 -1.15832 0.93943 2.97917 -0.81459 1.28300 -2.90319 1.22237 -2.96322 -0.86623 -2.91363 -0.81604 1.28094 -1.07066 0.98267 3.08486 -3.09469 -1.04136 1.06083 1.01997 3.07330 -1.10770 0.76954 -1.33095 2.89883 2.91951 0.81902 -1.23438 -1.35080 2.83189 0.77849 3.05623 0.95044 -1.11941 0.94863 -1.15716 3.05617 -1.06183 3.11556 1.04571 2.89177 -0.28348 -1.24655 1.86138 0.71901 -2.45625 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000028 0.004939 0.000824 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.770299e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 4 5 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 6 30 12 6 12 24 14 6 7 8 9 11 10 15 16 13 17 18 19 20 21 12 22 23 25 26 27 14 28 29 1.493 0.9915 1.2652 1.4743 1.3959 1.0261 1.1934 1.584 1.5581 1.5633 1.5496 1.5357 1.5424 1.1056 1.1083 1.5563 1.1048 1.1055 1.1026 1.105 1.1055 1.5288 1.108 1.1041 1.1012 1.1042 1.1015 1.4731 1.1061 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 6 6 6 12 6 6 6 7 7 8 1 1 1 3 3 5 5 5 5 10 10 15 5 5 5 13 13 17 5 5 5 19 19 20 7 7 7 12 12 22 6 6 6 25 25 26 2 2 3 8 8 8 14 14 28 1 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 30 12 24 24 7 8 9 8 9 9 3 5 11 5 11 11 10 15 16 15 16 16 13 17 18 17 18 18 19 20 21 20 21 21 12 22 23 22 23 23 25 26 27 26 27 27 3 10 10 14 28 29 28 29 29 108.4616 128.4547 116.4089 114.4083 106.7862 109.2584 109.6679 111.7286 109.2309 110.1011 109.138 110.1578 102.9503 109.9316 109.4868 114.8824 112.7802 110.1025 108.54 109.7879 110.2306 105.1122 113.9217 108.7585 110.767 107.7619 108.7203 106.6163 110.3658 111.8301 110.8239 107.9462 108.0605 107.6722 114.5659 110.933 111.7284 106.2993 107.0961 105.6771 110.2066 109.0899 111.8672 107.3668 109.3751 108.8188 120.88 122.3934 116.6974 111.829 110.4876 110.9405 108.2584 108.087 107.0668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A56 4 14 13 27 -1 179.2802 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 30 30 30 12 12 12 24 24 24 6 6 24 24 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 1 1 1 3 3 3 5 5 5 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 7 7 22 22 23 1 1 1 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 6 6 6 6 6 6 6 6 6 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 12 3 5 11 1 5 11 1 5 11 2 10 2 10 1 3 11 1 3 11 1 3 11 10 15 16 10 15 16 10 15 16 13 17 18 13 17 18 13 17 18 19 20 21 19 20 21 19 20 21 25 26 27 25 26 27 25 26 27 12 22 23 12 22 23 12 22 23 14 28 29 14 28 29 14 28 29 2 3 2 3 2 -42.5552 78.227 -158.7945 92.2361 -28.6843 -155.775 -77.3567 161.7229 34.6322 -171.9847 9.934 -2.2189 179.6998 -69.111 51.194 175.2043 169.8915 -69.8035 54.2068 49.1291 169.4341 -66.5556 -61.4837 175.5119 60.957 57.9277 -65.0767 -179.6317 179.9907 56.9862 -57.5687 173.0798 -66.7148 50.1427 55.1392 175.3446 -67.7979 -66.4224 53.783 170.6405 -46.7938 73.389 -166.4631 69.9179 -169.8993 -49.7514 -167.0447 -46.8619 73.286 -61.2783 56.3641 176.8088 -177.2682 -59.6258 60.8189 58.4864 176.1288 -63.4265 44.1181 -76.23 166.1321 167.2977 46.9496 -70.6883 -77.3692 162.2828 44.6448 175.1116 54.4507 -64.1329 54.3476 -66.3133 175.103 -60.8411 178.498 59.9144 165.6492 -16.3009 -71.4662 106.5836 41.1453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:9,11,13,10,8,7,14,12,5,6,4,3,2,1/CRV:7.2,8.3,11.1,13.1/rA:30OO1NN1CCCCCCCC3CC2HHHHHHHHHHHHHHHH/rB:;;;;s1s3s5;s5;s5;s5;s7;s6;s2s3s10;s8;s4s13;s7;s7;s8;s8;s9;s9;s9;s10;s10;s3;s11;s11;s11;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.259514 0.000000 2.345619 2.256149 0.000000 7.266185 6.994401 6.266492 0.000000 2.464503 4.165834 2.525764 4.937325 0.000000 1.440531 3.643808 1.479032 5.972739 1.578088 0.000000 2.992905 3.686646 2.843053 5.521664 1.547117 2.521911 0.000000 3.800097 4.498953 3.117001 3.470847 1.545756 2.544292 2.563894 0.000000 2.795998 5.611845 3.832975 5.478661 1.534590 2.524936 2.510842 2.531651 0.000000 3.674413 2.403289 2.504076 5.671222 2.559806 3.000986 1.525347 3.059266 3.890064 0.000000 2.320926 4.691864 2.466736 6.088103 2.622683 1.526212 3.926312 3.024207 3.129565 4.393698 0.000000 3.290874 1.218466 1.404253 6.246369 2.954548 2.569565 2.553865 3.431436 4.395913 1.510628 3.783642 0.000000 5.031993 5.498037 4.490177 2.609544 2.575434 3.942965 3.064268 1.536292 3.084573 3.648877 4.492596 4.480508 0.000000 6.240209 6.240395 5.395500 1.155400 3.851593 5.007018 4.411475 2.464174 4.388423 4.703836 5.281784 5.378916 1.454148 0.000000 3.963108 4.539607 3.899148 5.229943 2.190490 3.500357 1.107775 2.843673 2.747626 2.164516 4.785080 3.486026 2.745313 4.110634 0.000000 2.648694 4.008378 3.154481 6.586922 2.180591 2.755353 1.109641 3.515650 2.703213 2.170929 4.212315 2.957963 4.064795 5.459580 1.757761 0.000000 4.031005 5.204272 3.543571 3.495328 2.182497 2.777293 3.518361 1.110061 2.755402 4.067817 2.653029 4.180851 2.168102 2.683911 3.844884 4.344146 0.000000 4.109867 3.755989 2.741408 3.529094 2.188658 2.727987 2.852861 1.109767 3.492179 2.753217 3.240861 2.866813 2.175800 2.710372 3.274665 3.856878 1.764239 0.000000 2.314617 5.807691 3.988307 6.572314 2.188889 2.650116 2.868534 3.483922 1.101356 4.255754 3.295526 4.630167 4.149078 5.478241 3.253655 2.617983 3.685185 4.326187 0.000000 3.298203 6.260826 4.298573 5.319486 2.194032 2.900483 3.477861 2.691122 1.096278 4.731499 2.942368 5.067257 3.277650 4.341089 3.707585 3.761874 2.459639 3.710566 1.759783 0.000000 3.735981 6.182753 4.658391 5.361223 2.195475 3.490581 2.685707 2.929807 1.094158 4.151897 4.189751 4.972811 2.915433 4.254868 2.464658 2.902201 3.303612 3.940284 1.770204 1.764449 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AuxInfo=1/0/N:9,11,13,10,8,7,14,12,5,6,4,3,2,1/CRV:7.2,8.3,11.1,13.1/rA:30OO1NN1CCCCCCCC3CC2HHHHHHHHHHHHHHHH/rB:;;;;s1s3s5;s5;s5;s5;s7;s6;s2s3s10;s8;s4s13;s7;s7;s8;s8;s9;s9;s9;s10;s10;s3;s11;s11;s11;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.380250 0.000000 2.417807 2.315629 0.000000 7.419321 7.055945 6.298057 0.000000 2.523477 4.234681 2.504997 5.029505 0.000000 1.492954 3.710682 1.474328 6.070550 1.584020 0.000000 3.032054 3.758118 2.826519 5.625997 1.558112 2.522380 0.000000 3.879240 4.523300 3.075447 3.546193 1.563310 2.566433 2.583636 0.000000 2.877783 5.712000 3.850839 5.546482 1.549574 2.561746 2.533650 2.551511 0.000000 3.732842 2.451684 2.490649 5.758843 2.582186 3.014898 1.542382 3.068101 3.928137 0.000000 2.369601 4.737878 2.458190 6.170872 2.629573 1.535725 3.935905 3.041946 3.166147 4.409345 0.000000 3.365111 1.265241 1.395861 6.304042 2.977347 2.584906 2.583982 3.422300 4.448054 1.528838 3.785050 0.000000 5.133772 5.470688 4.440230 2.666499 2.615159 3.983062 3.073179 1.556292 3.149824 3.610081 4.549639 4.438260 0.000000 6.363952 6.259686 5.388094 1.193443 3.911855 5.074455 4.468056 2.509389 4.438187 4.733806 5.348935 5.389774 1.473108 0.000000 3.992718 4.605751 3.879675 5.350409 2.198674 3.500839 1.105586 2.872407 2.749264 2.180790 4.796492 3.514517 2.765671 4.179898 0.000000 2.647082 4.087095 3.137637 6.690835 2.180431 2.732060 1.108324 3.530102 2.730689 2.188512 4.201585 2.990386 4.088030 5.519360 1.757733 0.000000 4.130677 5.282190 3.563435 3.529554 2.185276 2.837692 3.526320 1.104826 2.724189 4.095874 2.724995 4.217197 2.166045 2.694197 3.838704 4.344883 0.000000 4.174730 3.776835 2.684800 3.615054 2.211675 2.731762 2.905901 1.105464 3.513331 2.801351 3.212867 2.861485 2.179089 2.759878 3.348331 3.893491 1.772345 0.000000 2.394813 5.920684 4.030201 6.642449 2.192276 2.695446 2.858988 3.505024 1.102591 4.277704 3.360728 4.689167 4.200593 5.526191 3.209750 2.608026 3.681500 4.349066 0.000000 3.374971 6.350656 4.309438 5.386038 2.212623 2.936051 3.508142 2.717883 1.105017 4.772403 2.975412 5.110607 3.373932 4.403634 3.727974 3.790584 2.427276 3.720439 1.785383 0.000000 3.830926 6.263583 4.661882 5.376995 2.200306 3.524018 2.701586 2.915499 1.105520 4.170323 4.225751 5.009812 2.934724 4.251011 2.452574 2.952234 3.224414 3.938832 1.787086 1.784638 0.000000 4.615988 2.808667 3.086911 4.950444 2.981023 3.640476 2.197237 2.891836 4.349755 1.108031 4.844045 2.125073 3.127091 4.020363 2.455853 3.097148 3.957462 2.447197 4.920626 5.078820 4.462515 0.000000 4.336251 2.638978 3.295713 6.634535 3.535773 3.907151 2.204276 4.136613 4.726273 1.104091 5.368272 2.132794 4.502583 5.624610 2.614573 2.462729 5.180717 3.880475 4.926581 5.666984 4.857798 1.762923 0.000000 2.850214 2.474208 1.026102 6.936622 3.430089 2.138282 3.844757 3.875934 4.676444 3.402193 2.592176 2.045743 5.310220 6.124788 4.904869 4.067076 4.180575 3.375565 4.779440 5.000974 5.569115 3.939971 4.101866 0.000000 2.608705 5.724770 3.415738 6.369520 2.872313 2.177021 4.295488 3.371936 2.827080 5.077479 1.101220 4.683325 4.715185 5.538214 5.018809 4.468502 2.863283 3.842920 2.939018 2.358498 3.889914 5.525264 6.023624 3.643494 0.000000 2.550118 4.842963 2.694368 7.152340 3.565998 2.164901 4.687107 4.067562 4.112102 4.991137 1.104168 4.089777 5.602293 6.374461 5.645446 4.799612 3.784966 4.073434 4.096539 3.958526 5.200224 5.520418 5.854660 2.422984 1.777007 0.000000 3.366426 4.806646 2.744830 5.434749 2.936083 2.198123 4.292986 2.747017 3.642805 4.578635 1.101469 3.942308 4.235603 4.759976 5.062635 4.796967 2.233116 2.733532 4.106735 3.320920 4.587584 4.768548 5.620374 2.828907 1.797420 1.793616 0.000000 5.265803 6.301523 5.067144 3.192883 2.834904 4.327905 3.346729 2.202409 2.784709 4.253834 4.847333 5.178900 1.106130 2.101093 2.853594 4.188145 2.550554 3.101718 3.833887 2.944685 2.277691 3.952344 5.074467 5.966832 4.767373 5.938479 4.678500 0.000000 5.367632 5.134053 4.529272 3.191490 2.916514 4.306889 2.777190 2.208163 3.628550 3.089768 5.162351 4.189900 1.106106 2.098870 2.259415 3.815341 3.094851 2.529526 4.557279 4.121575 3.287076 2.473703 3.806346 5.460403 5.442428 6.152459 4.939199 1.779088 0.000000 0.991527 3.979336 2.477916 7.790917 2.839136 2.037050 2.805552 4.265292 3.352916 3.344276 3.221241 3.052182 5.396608 6.697284 3.785691 2.182999 4.728006 4.462558 2.829385 4.066750 4.133671 4.359304 3.725098 2.973984 3.574659 3.348853 4.127696 5.575750 5.429081 0.000000 0.8844325 0.4848912 0.4028504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6437 LenP2D= 22149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.06D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -649.406185406720 -649.373647278076 0.032538128644 -649.637360596872 -0.263713318795 -649.642593504703 -0.005232907831 -649.757343034682 -0.114749529979 -649.761391247764 -0.004048213082 -649.761776650611 -0.000385402847 -649.762012039135 -0.000235388524 -649.762022987727 -0.000010948592 -649.762409547032 -0.000386559305 -649.762410172509 -0.000000625477 -649.762410020455 0.000000152053 -649.762410544400 -0.000000523944 -649.762410579804 -0.000000035405 -649.762410581101 -0.000000001297 -649.762410581388 -0.000000000287 -649.762410581432 -0.000000000044 -649.762410581446 -0.000000000014 -649.762410581 18 6.471307105897e+02 -3.418856878585e+03 1.169836475085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.99766601e-01 -1.36022981e+00 1.26847020e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016750786 -0.028681516 0.002904627 -0.034331937 0.060805776 -0.016815827 0.018145855 -0.003087278 0.007972608 0.065190074 0.026245418 -0.049359199 -0.002120081 -0.000982414 -0.004655203 -0.003409286 0.010476656 -0.002686080 0.002255378 -0.003094874 0.006311402 -0.004713431 0.002015691 -0.009533086 -0.001948876 -0.007741255 0.001622906 0.005948296 0.008082979 0.010577367 0.002791521 -0.004382903 -0.006665365 0.018067444 -0.047371912 -0.000818832 -0.002176996 -0.003088596 0.013725459 -0.054171312 -0.022310931 0.046456902 -0.001447325 -0.001200780 -0.000182782 0.000645003 -0.000404872 -0.000109802 -0.000015111 0.000823472 0.003525199 0.001769288 -0.000866681 0.001619717 -0.001340914 0.001073620 0.000590284 0.003666853 -0.002958631 -0.003976591 0.004668432 0.002379920 0.005329447 -0.002921851 -0.002057518 -0.001400299 -0.000105661 -0.001846306 -0.005553047 0.000395921 0.002547277 0.001673824 0.001714468 -0.001709852 0.001738078 -0.003178917 0.002741397 0.001374173 0.003233638 0.003135098 -0.001782077 -0.000093931 0.004685536 -0.004201339 0.002783120 -0.002166090 -0.004990196 -0.002548878 0.008939566 0.007307733 0.065190074 0.016171962 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -649.774434362119 -649.774501827051 -0.000067464931 -649.774500668996 0.000001158055 -649.774502485674 -0.000001816678 -649.774502647909 -0.000000162235 -649.774502716609 -0.000000068701 -649.774502719162 -0.000000002553 -649.774502719839 -0.000000000677 -649.774502719891 -0.000000000052 -649.774502719904 -0.000000000012 -649.774502720 10 6.465204432916e+02 -3.399365428167e+03 1.160433476224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.778079 -18.743133 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1.10637 1.20334 0.34790 0.30061 0.40538 1.15920 0.83105 0.82398 0.72782 1.10785 0.96456 1.03540 0.39733 0.05672 0.26513 1.16044 0.82962 0.95385 0.75110 0.96592 0.84133 0.90041 0.18480 0.21776 0.20617 1.17439 0.81397 0.72048 0.52860 0.83912 0.87282 0.85198 -0.07578 -0.07225 -0.06062 1.17460 0.81385 0.74669 0.50780 0.80121 0.77417 0.87156 0.04978 0.00470 0.06366 1.17427 0.81415 0.71707 0.66883 0.91903 0.85912 0.88744 0.27133 0.07836 0.15612 1.17429 0.81413 0.72095 0.68260 0.84082 0.93200 0.88442 0.06690 0.23979 0.13590 1.17422 0.81425 0.72019 0.73950 0.93294 0.87305 0.91097 0.24598 0.15306 0.21944 1.17423 0.81419 0.72463 0.64121 0.90976 0.89650 0.88454 0.17001 0.13192 0.15796 1.17419 0.81424 0.72415 0.70570 0.93736 0.91690 0.87769 0.22170 0.21038 0.17209 1.17458 0.81412 0.79236 0.25702 0.78968 0.83219 0.84819 0.15301 0.05238 0.17201 1.17422 0.81419 0.72480 0.65820 0.85266 0.94441 0.89777 0.06724 0.18564 0.13239 1.17466 0.81373 0.78657 0.33624 0.87977 0.78754 0.83213 0.15630 0.21618 0.18090 0.51514 0.24920 0.51406 0.26473 0.51443 0.24609 0.51344 0.23419 0.50588 0.23187 0.51140 0.27202 0.51159 0.28526 0.50834 0.24588 0.50749 0.23484 0.48971 0.18688 0.50909 0.24124 0.50790 0.25400 0.51071 0.25203 0.50584 0.23116 0.50723 0.23704 0.48750 0.17361 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.423686 -0.253840 -0.369035 -0.011405 0.407308 0.191956 -0.545711 -0.491802 -0.783587 -0.504937 -0.754400 0.114476 -0.451543 -0.164011 0.235668 0.221208 0.239486 0.252370 0.262243 0.216574 0.203153 0.245779 0.257673 0.323402 0.249675 0.238098 0.237268 0.263000 0.255726 0.338895 0.00000 -5.55645448e-01 -1.33764653e+00 1.19835580e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4123 -3.4000 3.0459 4.7783 -111.0612 -98.3526 -79.5806 0.2796 7.1035 6.7675 -14.7298 -2.0211 16.7509 0.2796 7.1035 6.7675 -119.0321 -12.7738 0.2661 37.9764 -37.9787 47.9644 -20.6003 0.5922 9.4128 -0.2051 -2890.5855 -1209.1350 -592.3437 -118.3309 177.9156 33.0171 38.0317 33.4497 5.2842 -686.7835 -480.3778 -280.0897 46.8528 -11.2493 -10.4227 0 -649.7745027 5.571E-9 5.82E-5 -10.9512249,-1.5026439,12.4538688,0.2078779,5.2812489,5.0314757 C01 [X(C10H16N2O2)] -0.5556454 -1.3376465 1.1983558 @ -0.000037434 0.000079539 -0.000010951 -0.000081574 0.000165902 -0.000040623 -0.000106106 0.000023359 -0.000005450 -0.000151502 -0.000047775 0.000106901 -0.000013486 0.000036616 -0.000020656 0.000031300 0.000037116 0.000068112 0.000015480 -0.000001113 -0.000013799 0.000005685 0.000008309 -0.000016201 0.000058413 -0.000074470 0.000061375 0.000009456 0.000073205 0.000013595 -0.000027950 -0.000041882 -0.000072577 0.000150476 -0.000314695 -0.000016232 -0.000006107 0.000008560 0.000048058 0.000175100 0.000057930 -0.000099646 -0.000004280 -0.000017356 0.000005380 -0.000010271 0.000011646 0.000009051 0.000012519 0.000013886 0.000017528 0.000006378 -0.000000887 0.000002266 0.000002985 0.000009063 -0.000009972 0.000001233 0.000021704 0.000008083 -0.000020981 0.000002080 -0.000006996 -0.000025140 -0.000003770 -0.000002859 -0.000016148 -0.000016812 -0.000007227 0.000017172 0.000002813 0.000010371 0.000000614 0.000017242 0.000013415 0.000021590 -0.000001170 0.000005957 -0.000008471 -0.000004006 0.000003219 -0.000006772 -0.000000460 -0.000008810 -0.000001831 -0.000000050 -0.000014024 0.000009651 -0.000044526 -0.000027290 180.11919999999992 AuxInfo=1/0/N:9,11,13,10,8,7,14,12,5,6,4,3,2,1/CRV:7.2,8.3,11.1,13.1/rA:30OO1NN1CCCCCCCC3CC2HHHHHHHHHHHHHHHH/rB:;;;;s1s3s5;s5;s5;s5;s7;s6;s2s3s10;s8;s4s13;s7;s7;s8;s8;s9;s9;s9;s10;s10;s3;s11;s11;s11;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000281507 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:9,11,13,10,8,7,14,12,5,6,4,3,2,1/CRV:7.2,8.3,11.1,13.1/rA:30OO1NN1CCCCCCCC3CC2HHHHHHHHHHHHHHHH/rB:;;;;s1s3s5;s5;s5;s5;s7;s6;s2s3s10;s8;s4s13;s7;s7;s8;s8;s9;s9;s9;s10;s10;s3;s11;s11;s11;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9778.inp" -scrdir="/scratch/" chk=000281507-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 000281507 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000435 0.000079 0.020486 0.005723 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.971327e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 942.6370304890 172 400 172 53 53 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:9,11,13,10,8,7,14,12,5,6,4,3,2,1/CRV:7.2,8.3,11.1,13.1/rA:30OO1NN1CCCCCCCC3CC2HHHHHHHHHHHHHHHH/rB:;;;;s1s3s5;s5;s5;s5;s7;s6;s2s3s10;s8;s4s13;s7;s7;s8;s8;s9;s9;s9;s10;s10;s3;s11;s11;s11;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.380250 0.000000 2.417807 2.315628 0.000000 7.419321 7.055945 6.298057 0.000000 2.523477 4.234681 2.504996 5.029505 0.000000 1.492953 3.710682 1.474329 6.070551 1.584021 0.000000 3.032054 3.758118 2.826518 5.625997 1.558111 2.522380 0.000000 3.879240 4.523299 3.075446 3.546194 1.563309 2.566434 2.583636 0.000000 2.877782 5.712000 3.850839 5.546483 1.549574 2.561746 2.533650 2.551511 0.000000 3.732841 2.451684 2.490649 5.758843 2.582186 3.014899 1.542382 3.068101 3.928136 0.000000 2.369600 4.737878 2.458190 6.170872 2.629574 1.535725 3.935905 3.041946 3.166147 4.409345 0.000000 3.365111 1.265241 1.395861 6.304042 2.977347 2.584907 2.583982 3.422299 4.448054 1.528838 3.785050 0.000000 5.133771 5.470688 4.440229 2.666500 2.615158 3.983062 3.073178 1.556292 3.149823 3.610081 4.549639 4.438259 0.000000 6.363952 6.259686 5.388093 1.193444 3.911854 5.074455 4.468056 2.509389 4.438187 4.733806 5.348935 5.389774 1.473108 0.000000 3.992718 4.605751 3.879675 5.350409 2.198674 3.500839 1.105585 2.872407 2.749264 2.180790 4.796492 3.514518 2.765671 4.179898 0.000000 2.647082 4.087095 3.137638 6.690836 2.180432 2.732060 1.108325 3.530103 2.730690 2.188512 4.201586 2.990387 4.088030 5.519360 1.757733 0.000000 4.130676 5.282189 3.563434 3.529554 2.185275 2.837692 3.526320 1.104825 2.724188 4.095873 2.724995 4.217197 2.166044 2.694197 3.838704 4.344883 0.000000 4.174730 3.776834 2.684800 3.615054 2.211675 2.731763 2.905900 1.105464 3.513331 2.801351 3.212867 2.861485 2.179089 2.759878 3.348331 3.893491 1.772345 0.000000 2.394814 5.920684 4.030202 6.642449 2.192277 2.695446 2.858989 3.505024 1.102590 4.277704 3.360728 4.689168 4.200593 5.526191 3.209750 2.608026 3.681500 4.349066 0.000000 3.374971 6.350655 4.309438 5.386037 2.212623 2.936051 3.508142 2.717882 1.105017 4.772403 2.975413 5.110607 3.373931 4.403633 3.727974 3.790584 2.427275 3.720439 1.785383 0.000000 3.830926 6.263583 4.661882 5.376995 2.200306 3.524017 2.701586 2.915499 1.105521 4.170323 4.225751 5.009812 2.934723 4.251011 2.452574 2.952233 3.224414 3.938831 1.787085 1.784638 0.000000 4.615988 2.808668 3.086911 4.950445 2.981023 3.640477 2.197237 2.891836 4.349755 1.108031 4.844046 2.125074 3.127091 4.020363 2.455853 3.097149 3.957462 2.447196 4.920627 5.078820 4.462515 0.000000 4.336251 2.638978 3.295712 6.634535 3.535773 3.907151 2.204276 4.136612 4.726272 1.104091 5.368271 2.132794 4.502582 5.624609 2.614572 2.462728 5.180715 3.880474 4.926581 5.666984 4.857797 1.762923 0.000000 2.850214 2.474208 1.026102 6.936622 3.430089 2.138282 3.844756 3.875934 4.676443 3.402192 2.592175 2.045742 5.310220 6.124788 4.904869 4.067075 4.180574 3.375565 4.779440 5.000973 5.569114 3.939971 4.101865 0.000000 2.608704 5.724770 3.415738 6.369520 2.872313 2.177021 4.295488 3.371936 2.827079 5.077479 1.101221 4.683325 4.715185 5.538214 5.018808 4.468502 2.863283 3.842921 2.939018 2.358498 3.889914 5.525265 6.023624 3.643494 0.000000 2.550118 4.842963 2.694368 7.152340 3.565999 2.164901 4.687107 4.067563 4.112102 4.991137 1.104168 4.089777 5.602293 6.374461 5.645446 4.799612 3.784967 4.073435 4.096539 3.958527 5.200224 5.520419 5.854660 2.422984 1.777008 0.000000 3.366426 4.806646 2.744830 5.434749 2.936083 2.198123 4.292986 2.747017 3.642805 4.578635 1.101469 3.942308 4.235603 4.759976 5.062635 4.796968 2.233116 2.733532 4.106735 3.320921 4.587584 4.768549 5.620373 2.828907 1.797421 1.793616 0.000000 5.265803 6.301524 5.067144 3.192883 2.834904 4.327906 3.346729 2.202410 2.784709 4.253834 4.847334 5.178901 1.106130 2.101093 2.853594 4.188146 2.550555 3.101718 3.833887 2.944685 2.277691 3.952344 5.074467 5.966832 4.767374 5.938480 4.678500 0.000000 5.367631 5.134053 4.529271 3.191490 2.916514 4.306889 2.777189 2.208164 3.628550 3.089768 5.162351 4.189900 1.106107 2.098870 2.259415 3.815341 3.094851 2.529526 4.557278 4.121575 3.287076 2.473703 3.806345 5.460403 5.442429 6.152459 4.939200 1.779088 0.000000 0.991527 3.979336 2.477916 7.790918 2.839137 2.037049 2.805553 4.265293 3.352915 3.344276 3.221241 3.052183 5.396608 6.697284 3.785691 2.182999 4.728006 4.462559 2.829386 4.066750 4.133671 4.359305 3.725098 2.973984 3.574658 3.348853 4.127696 5.575751 5.429081 0.000000 C10H16N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:9,11,13,10,8,7,14,12,5,6,4,3,2,1/CRV:7.2,8.3,11.1,13.1/rA:30OO1NN1CCCCCCCC3CC2HHHHHHHHHHHHHHHH/rB:;;;;s1s3s5;s5;s5;s5;s7;s6;s2s3s10;s8;s4s13;s7;s7;s8;s8;s9;s9;s9;s10;s10;s3;s11;s11;s11;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8844325 0.4848912 0.4028504 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= 6786 NPrTT= 34272 LenC2= 6437 LenP2D= 22149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.06D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -649.422729048375 -649.332803663494 0.089925384882 -649.626176306148 -0.293372642655 -649.645072015686 -0.018895709538 -649.765261174045 -0.120189158358 -649.772690992419 -0.007429818374 -649.773857779619 -0.001166787200 -649.774269401206 -0.000411621587 -649.774292034384 -0.000022633179 -649.774484455064 -0.000192420679 -649.774484700718 -0.000000245654 -649.774484784143 -0.000000083425 -649.774485131051 -0.000000346907 -649.774485173005 -0.000000041954 -649.774485174146 -0.000000001142 -649.774485174631 -0.000000000485 -649.774485174736 -0.000000000105 -649.774485174750 -0.000000000014 -649.774485175 18 6.465205105753e+02 -3.399365573649e+03 1.160433547410e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 402653184 MDV= 291858590 LenX= 291858590 LenY= 291828565 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282463. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.78D-15 1.08D-09 XBig12= 1.52D+02 7.16D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.78D-15 1.08D-09 XBig12= 7.98D+01 3.13D+00. 90 vectors produced by pass 2 Test12= 6.78D-15 1.08D-09 XBig12= 3.80D-01 6.13D-02. 90 vectors produced by pass 3 Test12= 6.78D-15 1.08D-09 XBig12= 1.44D-04 1.23D-03. 46 vectors produced by pass 4 Test12= 6.78D-15 1.08D-09 XBig12= 1.62D-08 3.49D-05. 4 vectors produced by pass 5 Test12= 6.78D-15 1.08D-09 XBig12= 1.34D-12 8.60D-08. 1 vectors produced by pass 6 Test12= 6.78D-15 1.08D-09 XBig12= 5.62D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 411 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.096 -0.025 122.837 -4.094 0.277 108.116 207.356 1.144 216.936 -18.775 -5.941 185.951 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1586.700S 2018-03-23T11:33:45.000+01:00 -18.77808 -18.74313 -14.03979 -14.02017 -10.01963 -10.01502 -9.95854 -9.95593 -9.94713 -9.92951 -9.92627 -9.92555 -9.90753 -9.90116 -0.96527 -0.94835 -0.85280 -0.84314 -0.78103 -0.73235 -0.72019 -0.67682 -0.62545 -0.61697 -0.58828 -0.55958 -0.50323 -0.49715 -0.48377 -0.45951 -0.44357 -0.43203 -0.41414 -0.40809 -0.39966 -0.38109 -0.37736 -0.36788 -0.36540 -0.36187 -0.35461 -0.34497 -0.33335 -0.32061 -0.31414 -0.31062 -0.30390 -0.29933 -0.29432 -0.29336 -0.25159 -0.23064 -0.21191 -0.04139 -0.01979 -0.01641 0.01748 0.04974 0.05595 0.06669 0.07955 0.08472 0.08867 0.09515 0.10002 0.10554 0.10769 0.11941 0.12689 0.14012 0.14457 0.14832 0.15168 0.16550 0.17002 0.17443 0.18242 0.18464 0.19616 0.20126 0.21077 0.21908 0.23028 0.24570 0.25629 0.26384 0.26707 0.27448 0.28733 0.30816 0.31314 0.31766 0.33857 0.33918 0.34334 0.35372 0.36258 0.36815 0.37585 0.38691 0.41014 0.42088 0.42829 0.43669 0.44681 0.46036 0.47160 0.47751 0.49225 0.51321 0.52095 0.54450 0.56842 0.58556 0.59447 0.60272 0.63234 0.65586 0.66864 0.68912 0.72208 0.73976 0.76629 0.78695 0.81697 0.83094 0.83729 0.85509 0.88133 0.90112 0.91573 0.93005 0.93940 0.96800 0.98991 1.00468 1.02474 1.05543 1.07069 1.08521 1.09173 1.09656 1.10298 1.14443 1.16453 1.17288 1.18949 1.23212 1.24739 1.29636 1.30049 1.30177 1.32515 1.39890 1.43116 1.50774 1.68883 1.75018 22.38396 22.43230 22.51287 22.58482 22.60013 22.62518 22.63302 22.65350 22.66410 22.67460 31.47825 31.49362 41.53081 41.55415 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.423690 -0.253835 -0.368883 -0.011397 0.407701 0.191678 -0.545865 -0.491828 -0.783656 -0.504961 -0.754494 0.114448 -0.451536 -0.164032 0.235703 0.221241 0.239481 0.252354 0.262221 0.216570 0.203165 0.245799 0.257689 0.323400 0.249690 0.238123 0.237291 0.262991 0.255726 0.338908 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 O O N N C C C C C C C C C C -0.084782 -0.253835 -0.045482 -0.011397 0.407701 0.191678 -0.088922 0.000007 -0.101700 -0.001473 -0.029392 0.114448 0.067181 -0.164032 0.00000 -6.04541447e-01 -1.32158858e+00 1.19251735e+00 1.30095908e+02 -2.45308883e-02 1.22836713e+02 -4.09374364e+00 2.76949185e-01 1.08116076e+02 -12.2609 -5.8411 -0.0012 -0.0009 -0.0009 15.7407 40.0645 73.9509 87.5307 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.9477 73.8704 87.5161 92.4099 105.3267 176.9957 193.4899 229.6482 234.5347 252.0422 277.3014 293.6667 314.1314 334.5186 343.2624 368.6003 379.6773 420.0281 456.6657 479.8291 494.5039 526.1014 539.7630 567.9708 651.7040 684.7070 719.3691 760.3460 773.9018 811.8872 860.2003 908.6021 917.0047 939.9643 963.2639 981.7657 1004.5744 1030.0937 1046.7402 1058.4049 1105.1189 1116.7709 1131.3050 1155.8402 1182.0121 1224.3443 1234.8793 1241.8729 1282.3600 1292.2899 1299.9299 1317.5714 1326.4459 1346.4268 1351.8448 1388.4088 1395.9682 1415.9642 1442.6564 1451.9911 1465.6556 1469.1676 1477.8998 1488.2255 1489.8701 1496.0947 1626.7720 2198.7121 2982.5402 2985.9435 2994.4472 2996.6329 3007.1891 3009.7440 3036.3372 3046.6309 3066.6078 3071.8962 3073.6792 3097.0457 3101.8844 3123.7641 3492.4457 3557.6161 6.4595 3.5231 4.7266 2.4401 4.5446 1.6463 1.8377 1.6881 1.6280 1.2877 3.2783 2.4498 3.6061 2.7164 3.1289 3.4979 3.0253 2.8706 3.4694 3.6587 2.6802 3.3138 3.4227 3.7209 3.4189 3.0166 1.5092 1.4787 1.7221 3.4273 2.5112 2.1839 2.2863 3.4804 1.6273 1.6058 1.9346 2.9848 1.8633 1.9454 1.8321 2.1259 1.7941 1.6843 2.4757 1.5022 1.9436 1.5901 1.5058 1.6315 1.2081 1.5631 1.9030 1.5644 2.1615 1.2138 1.2408 1.6522 1.0856 1.0879 1.0587 1.0533 1.0662 1.0666 1.0707 1.0676 6.0066 12.4292 1.0577 1.0430 1.0645 1.0601 1.0502 1.0456 1.0967 1.0999 1.0962 1.0997 1.1019 1.0986 1.0981 1.1005 1.0757 1.0658 0.0061 0.0113 0.0213 0.0123 0.0297 0.0304 0.0405 0.0525 0.0528 0.0482 0.1485 0.1245 0.2097 0.1791 0.2172 0.2800 0.2569 0.2984 0.4263 0.4963 0.3861 0.5404 0.5875 0.7072 0.8555 0.8332 0.4601 0.5037 0.6077 1.3311 1.0948 1.0623 1.1327 1.8117 0.8897 0.9119 1.1503 1.8660 1.2029 1.2840 1.3183 1.5622 1.3529 1.3258 2.0379 1.3268 1.7462 1.4448 1.4589 1.6053 1.2028 1.5987 1.9727 1.6709 2.3273 1.3786 1.4246 1.9518 1.3312 1.3513 1.3400 1.3394 1.3721 1.3918 1.4003 1.4079 9.3656 35.4020 5.5437 5.4789 5.6239 5.6090 5.5957 5.5804 5.9572 6.0154 6.0735 6.1144 6.1333 6.2082 6.2251 6.3270 7.7301 7.9475 5.2853 4.7693 7.9788 1.1842 2.3494 1.0983 5.5098 34.2130 10.7872 61.6636 7.0722 1.7068 1.8545 9.7030 2.3501 5.6952 6.1068 13.1305 5.2099 2.7819 1.6973 15.8879 7.1906 4.8293 1.5001 5.3815 96.4761 5.8748 10.3711 16.0940 74.4883 10.9034 3.7201 2.6147 1.2547 2.8292 5.2122 7.2750 11.9224 48.7575 34.4529 22.6296 3.5955 6.8509 84.9376 4.3378 2.0706 20.9816 7.5169 55.5322 0.3243 15.0148 50.1810 12.8353 76.6079 21.8671 44.0108 38.7432 1.6117 13.3839 4.6283 12.5477 5.5575 2.5699 3.9274 35.2437 348.1877 15.1244 21.9221 35.7244 7.1518 6.1463 2.8621 23.3726 35.4863 0.1777 19.8414 24.8317 31.4516 9.1913 25.4098 14.8206 15.6672 8.2445 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 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