Gaussian 09 GINC-KIMIK2020 CBGUSER 000299331 EM64L-G09RevD.01 20-Apr-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 308.20359999999977 0 1 AuxInfo=1/0/N:23,24,22,21,19,17,18,20,7,12,13,8,11,10,9,14,15,16,5,6,3,4,1,2/E:(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1,22.1/rA:40OOO1O1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s5s7;s9;s10;s8;s8;s6s12;s1s13;s2s14s15;s10;s11;s11;s5s18;s17;s19s21;s1;s2;s7;s7;s12;s13;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1080.inp" -scrdir="/scratch/" chk=000299331.chk nprocshared=4 mem=7GB #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 000299331 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 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 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 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 0 0 2 2 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 5 5 6 7 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 17 17 18 18 19 19 20 21 21 22 23 23 23 24 24 24 15 23 16 24 6 6 9 20 14 8 9 25 26 12 13 10 11 17 18 19 14 27 15 28 16 16 21 29 20 30 22 31 32 22 33 34 35 36 37 38 39 40 1.3828 1.4508 1.3555 1.4562 1.2247 1.2174 1.3358 1.3868 1.4709 1.5037 1.5109 1.1108 1.1187 1.3821 1.4196 1.4456 1.4207 1.4281 1.4301 1.4307 1.4175 1.0956 1.381 1.0932 1.4056 1.4407 1.3732 1.0906 1.3755 1.0873 1.3725 1.0889 1.0951 1.4251 1.0897 1.0903 1.0942 1.0943 1.0977 1.0948 1.0945 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 15 16 9 3 3 4 8 8 8 9 9 25 7 7 12 5 5 7 9 9 11 10 10 18 8 8 14 8 8 15 6 6 12 1 1 13 2 2 14 10 10 21 11 11 20 11 11 22 5 5 18 17 17 22 19 19 21 1 1 1 35 35 36 2 2 2 38 38 39 1 2 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 24 20 4 14 14 9 25 26 25 26 26 12 13 13 7 10 10 11 17 17 18 19 19 14 27 27 15 28 28 12 16 16 13 16 16 14 15 15 21 29 29 20 30 30 22 31 31 18 32 32 22 33 33 21 34 34 35 36 37 36 37 37 38 39 40 39 40 40 117.2071 118.986 118.9829 124.394 117.0507 118.5552 111.5647 111.8095 108.9398 109.9157 109.7283 104.6415 121.2293 118.9196 119.8447 115.9507 122.6265 121.4221 117.5226 123.5068 118.97 118.863 119.4217 121.7151 120.3658 121.8099 117.8239 120.3401 118.1574 121.5024 118.0246 121.1793 120.7958 125.1817 114.0196 120.7986 114.812 127.3337 117.8542 120.5525 119.034 120.4117 119.1967 119.4107 121.3925 120.2233 118.7135 121.0632 122.8019 114.5363 122.6612 120.3852 120.8015 118.8131 120.4455 120.8602 118.6943 110.3545 110.4173 101.4704 111.9464 111.0869 111.1035 110.0876 110.1302 100.9112 111.5699 111.8113 111.8455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 23 23 15 15 15 24 24 16 16 16 20 20 9 9 3 3 4 4 9 9 25 25 26 26 8 8 25 25 26 26 7 7 13 13 7 7 12 12 5 5 7 7 9 9 17 17 9 9 11 11 10 10 19 19 10 10 18 18 8 8 27 27 8 8 28 28 6 6 12 12 1 1 13 13 10 10 29 29 11 11 30 30 11 11 31 31 17 17 33 33 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 15 15 23 23 23 16 16 24 24 24 9 9 20 20 14 14 14 14 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 17 17 17 17 18 18 18 18 19 19 19 19 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 13 16 35 36 37 14 15 38 39 40 7 10 18 32 12 16 12 16 12 13 12 13 12 13 5 10 5 10 5 10 14 27 14 27 15 28 15 28 11 17 11 17 18 19 18 19 21 29 21 29 20 30 20 30 22 31 22 31 6 16 6 16 1 16 1 16 2 15 2 15 2 14 2 14 22 33 22 33 5 32 5 32 21 34 21 34 19 34 19 34 -1.1122 179.017 62.824 -61.4707 -179.3462 179.4173 -0.6349 61.9446 -61.4884 -179.8004 -178.9025 0.8003 -0.1229 179.6028 1.9302 -177.8946 -178.1522 2.0229 -120.8524 60.0699 2.6975 -176.3801 117.8581 -61.2195 -100.2522 80.0411 135.131 -44.5757 20.5778 -159.1289 -179.3937 0.3627 -0.3245 179.4319 179.4075 -0.7371 0.3168 -179.8278 -0.9181 178.8 178.7687 -1.5132 0.3605 -179.7784 -179.3708 0.4903 179.9409 -0.5347 -0.3449 179.1795 0.2581 -179.7372 -179.5997 0.4049 -0.2933 179.759 179.5637 -0.3839 -179.6369 0.1887 0.5972 -179.5772 179.9688 -0.1687 0.1183 179.9809 -0.2655 179.7814 179.9145 -0.0386 -0.0384 179.908 -179.9155 0.031 -0.0052 179.822 -179.523 0.3042 -0.4057 179.8906 179.5896 -0.1141 -0.0591 -179.9615 179.8873 -0.0151 0.2117 -179.8839 -179.619 0.2855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 240 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 13400 LenP2D= 42303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.82D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00348 0.00381 0.00432 0.00668 0.00831 0.01510 0.01542 0.01603 0.01636 0.01693 0.01720 0.01796 0.01910 0.01938 0.01943 0.01973 0.01998 0.02014 0.02025 0.02079 0.02099 0.02113 0.02154 0.02164 0.02222 0.02241 0.02267 0.02325 0.02587 0.04893 0.06412 0.09360 0.09966 0.09995 0.10091 0.10604 0.10660 0.13327 0.14992 0.15628 0.15952 0.15954 0.16000 0.16000 0.16000 0.16001 0.16008 0.16010 0.16014 0.16068 0.16141 0.16760 0.19411 0.22003 0.22160 0.22364 0.22682 0.23042 0.23551 0.24257 0.24352 0.24465 0.24799 0.24996 0.25060 0.25093 0.25542 0.25997 0.27689 0.30442 0.31490 0.31822 0.32479 0.32533 0.33811 0.33907 0.33942 0.34181 0.34233 0.34305 0.34327 0.34414 0.34527 0.34748 0.34791 0.34863 0.34964 0.35163 0.36647 0.37095 0.37272 0.37474 0.38038 0.38797 0.39122 0.40161 0.40784 0.41403 0.42297 0.43078 0.45128 0.46682 0.47184 0.48006 0.48440 0.48704 0.50165 0.52798 0.53858 0.56353 0.71035 0.79455 0.93123 RFO step: Lambda=-1.27471543D-08. 1 2 0.00074268 0.00000078 0.00000034 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 D83 D84 D85 D86 D87 D88 D89 D90 2.64966 2.77372 2.61783 2.80261 2.45675 2.43074 2.55745 2.61694 2.79287 2.88920 2.88147 2.08754 2.08774 2.65015 2.68224 2.73744 2.73869 2.70972 2.70852 2.70799 2.67511 2.06667 2.66077 2.06858 2.68994 2.71774 2.64041 2.06703 2.63294 2.06999 2.63854 2.07177 2.06955 2.70400 2.06958 2.07020 2.09057 2.09119 2.07788 2.07827 2.08920 2.07876 2.05197 2.09448 2.07191 2.16067 2.03560 2.08663 1.97493 1.91235 1.91054 1.93451 1.85313 1.87488 2.11881 2.09051 2.07369 2.01427 2.13882 2.12998 2.05776 2.15325 2.07217 2.06195 2.08466 2.13657 2.09812 2.12315 2.06191 2.11525 2.06224 2.10562 2.02895 2.11978 2.13427 2.15905 2.01396 2.10997 2.07904 2.16891 2.03466 2.10582 2.09181 2.08549 2.08103 2.09748 2.10467 2.10227 2.07675 2.10416 2.15470 2.01046 2.11800 2.10234 2.09386 2.08698 2.09906 2.09799 2.08613 1.93813 1.94166 1.83165 1.91560 1.91712 1.91817 1.93477 1.92896 1.81228 1.92053 1.94234 1.92275 0.01895 -3.10115 1.05225 -1.08688 3.12275 2.40594 -0.77348 1.30882 -0.82542 -2.88696 3.13952 0.01416 0.00382 3.13733 0.55244 -2.56878 -2.56465 0.59731 -2.22203 0.94021 -0.05362 3.10861 1.99820 -1.12276 -1.73145 1.39401 2.39547 -0.76226 0.36461 -2.79312 -3.12456 0.01885 -0.00341 3.14000 3.12573 -0.00233 0.00424 -3.12382 -0.02107 3.11699 3.13781 -0.00731 0.01025 -3.13505 -3.12798 0.00990 3.13871 -0.01527 -0.00644 3.12277 0.00612 -3.13816 -3.13164 0.00726 -0.00641 3.13721 3.13131 -0.00826 -3.13579 -0.01475 0.00405 3.12508 -3.10623 0.01274 0.02150 3.14047 -0.02609 -3.13272 3.13712 0.03048 -0.01311 3.09153 -3.13387 -0.02924 -0.00066 3.13811 -3.12990 0.00886 -0.01396 3.13620 3.13034 -0.00269 -0.00074 -3.14001 3.13880 -0.00047 0.00436 -3.13953 -3.13441 0.00488 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00031 -0.00029 0.00000 0.00003 -0.00002 0.00003 -0.00008 -0.00015 -0.00014 -0.00020 0.00008 0.00010 0.00005 0.00007 0.00005 0.00007 0.00014 0.00011 0.00017 0.00014 0.00016 0.00013 -0.00002 0.00004 -0.00004 0.00002 -0.00004 -0.00001 -0.00002 0.00001 -0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00008 0.00015 0.00002 0.00008 0.00002 -0.00002 -0.00001 -0.00005 -0.00001 -0.00011 -0.00008 -0.00018 -0.00002 0.00008 0.00001 0.00011 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00005 0.00008 -0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00000 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 0.00001 0.00015 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00005 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00004 0.00007 -0.00006 -0.00001 -0.00001 0.00002 -0.00001 -0.00010 0.00010 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00004 0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00002 -0.00209 -0.00192 0.00180 0.00180 0.00175 0.00030 0.00040 -0.00016 -0.00021 -0.00018 -0.00004 0.00007 0.00001 0.00002 -0.00024 -0.00015 -0.00025 -0.00015 0.00033 0.00032 0.00034 0.00033 0.00035 0.00033 0.00030 0.00019 0.00028 0.00017 0.00027 0.00016 0.00000 0.00000 0.00001 0.00002 0.00004 0.00005 0.00002 0.00004 -0.00010 -0.00012 0.00002 -0.00001 0.00005 0.00002 0.00007 0.00004 -0.00001 0.00000 -0.00003 -0.00002 0.00003 0.00003 0.00006 0.00005 -0.00003 -0.00001 -0.00005 -0.00004 0.00013 0.00003 0.00013 0.00003 0.00008 -0.00010 0.00006 -0.00011 -0.00011 -0.00021 -0.00001 -0.00010 -0.00012 -0.00003 0.00004 0.00013 0.00000 -0.00001 -0.00001 -0.00002 -0.00007 -0.00008 -0.00006 -0.00007 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00001 2.64967 2.77371 2.61781 2.80256 2.45683 2.43073 2.55745 2.61694 2.79283 2.88922 2.88147 2.08753 2.08774 2.65013 2.68225 2.73745 2.73868 2.70973 2.70852 2.70800 2.67511 2.06666 2.66076 2.06858 2.68996 2.71775 2.64040 2.06702 2.63294 2.06999 2.63853 2.07177 2.06955 2.70401 2.06958 2.07020 2.09057 2.09118 2.07788 2.07827 2.08920 2.07876 2.05198 2.09463 2.07192 2.16066 2.03562 2.08663 1.97491 1.91237 1.91052 1.93452 1.85314 1.87488 2.11885 2.09046 2.07370 2.01427 2.13882 2.12998 2.05775 2.15325 2.07218 2.06195 2.08466 2.13656 2.09813 2.12315 2.06191 2.11526 2.06220 2.10565 2.02902 2.11972 2.13425 2.15904 2.01398 2.10996 2.07893 2.16900 2.03468 2.10581 2.09181 2.08550 2.08103 2.09748 2.10467 2.10227 2.07674 2.10418 2.15469 2.01046 2.11801 2.10235 2.09388 2.08696 2.09906 2.09801 2.08612 1.93812 1.94167 1.83166 1.91560 1.91708 1.91821 1.93478 1.92896 1.81227 1.92056 1.94232 1.92274 0.01686 -3.10308 1.05405 -1.08507 3.12450 2.40624 -0.77308 1.30866 -0.82563 -2.88714 3.13948 0.01423 0.00384 3.13735 0.55219 -2.56893 -2.56490 0.59716 -2.22169 0.94052 -0.05327 3.10894 1.99854 -1.12243 -1.73115 1.39419 2.39575 -0.76209 0.36488 -2.79296 -3.12456 0.01886 -0.00340 3.14002 3.12577 -0.00228 0.00427 -3.12378 -0.02117 3.11687 3.13783 -0.00731 0.01030 -3.13503 -3.12791 0.00995 3.13871 -0.01527 -0.00646 3.12275 0.00616 -3.13814 -3.13159 0.00731 -0.00644 3.13719 3.13125 -0.00830 -3.13566 -0.01472 0.00417 3.12511 -3.10615 0.01265 0.02156 3.14036 -0.02620 -3.13293 3.13711 0.03038 -0.01323 3.09150 -3.13383 -0.02910 -0.00066 3.13810 -3.12991 0.00884 -0.01403 3.13612 3.13028 -0.00276 -0.00074 -3.14000 3.13879 -0.00047 0.00438 -3.13953 -3.13439 0.00489 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.003427 0.000743 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.622850e-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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 5 5 6 7 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 17 17 18 18 19 19 20 21 21 22 23 23 23 24 24 24 15 23 16 24 6 6 9 20 14 8 9 25 26 12 13 10 11 17 18 19 14 27 15 28 16 16 21 29 20 30 22 31 32 22 33 34 35 36 37 38 39 40 1.4021 1.4678 1.3853 1.4831 1.3001 1.2863 1.3533 1.3848 1.4779 1.5289 1.5248 1.1047 1.1048 1.4024 1.4194 1.4486 1.4493 1.4339 1.4333 1.433 1.4156 1.0936 1.408 1.0946 1.4235 1.4382 1.3972 1.0938 1.3933 1.0954 1.3963 1.0963 1.0952 1.4309 1.0952 1.0955 1.1063 1.1066 1.0996 1.0998 1.1056 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 15 16 9 3 3 4 8 8 8 9 9 25 7 7 12 5 5 7 9 9 11 10 10 18 8 8 14 8 8 15 6 6 12 1 1 13 2 2 14 10 10 21 11 11 20 11 11 22 5 5 18 17 17 22 19 19 21 1 1 1 35 35 36 2 2 2 38 38 39 1 2 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 24 20 4 14 14 9 25 26 25 26 26 12 13 13 7 10 10 11 17 17 18 19 19 14 27 27 15 28 28 12 16 16 13 16 16 14 15 15 21 29 29 20 30 30 22 31 31 18 32 32 22 33 33 21 34 34 35 36 37 36 37 37 38 39 40 39 40 40 117.5694 120.0049 118.7118 123.7975 116.6315 119.5549 113.155 109.5695 109.4656 110.8395 106.1767 107.4226 121.3987 119.7772 118.8138 115.4093 122.5453 122.0386 117.9008 123.3721 118.7268 118.1408 119.4424 122.4165 120.2135 121.6476 118.1389 121.1951 118.1575 120.6429 116.2505 121.4543 122.2845 123.7045 115.3917 120.8922 119.12 124.2692 116.5777 120.6546 119.852 119.4896 119.2345 120.1769 120.5884 120.4512 118.989 120.5597 123.4551 115.1906 121.3527 120.4554 119.9694 119.575 120.2673 120.2058 119.5267 111.0467 111.2488 104.9461 109.756 109.8429 109.903 110.8542 110.521 103.836 110.0382 111.2877 110.1657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 23 23 15 15 15 24 24 16 16 16 20 20 9 9 3 3 4 4 9 9 25 25 26 26 8 8 25 25 26 26 7 7 13 13 7 7 12 12 5 5 7 7 9 9 17 17 9 9 11 11 10 10 19 19 10 10 18 18 8 8 27 27 8 8 28 28 6 6 12 12 1 1 13 13 10 10 29 29 11 11 30 30 11 11 31 31 17 17 33 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 15 15 23 23 23 16 16 24 24 24 9 9 20 20 14 14 14 14 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 17 17 17 17 18 18 18 18 19 19 19 19 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 13 16 35 36 37 14 15 38 39 40 7 10 18 32 12 16 12 16 12 13 12 13 12 13 5 10 5 10 5 10 14 27 14 27 15 28 15 28 11 17 11 17 18 19 18 19 21 29 21 29 20 30 20 30 22 31 22 31 6 16 6 16 1 16 1 16 2 15 2 15 2 14 2 14 22 33 22 33 5 32 5 32 21 34 21 34 19 34 19 1.086 -177.6828 60.2896 -62.2734 178.9201 137.8504 -44.3174 74.9899 -47.2931 -165.4106 179.8814 0.8112 0.2189 179.7556 31.6524 -147.1804 -146.9437 34.2236 -127.3127 53.8698 -3.072 178.1105 114.4882 -64.3293 -99.2046 79.8707 137.2504 -43.6743 20.8907 -160.034 -179.024 1.0802 -0.1954 179.9088 179.0913 -0.1335 0.2432 -178.9815 -1.2073 178.5904 179.7835 -0.4187 0.5874 -179.6252 -179.22 0.5674 179.8351 -0.8747 -0.3687 178.9214 0.3507 -179.8035 -179.43 0.4158 -0.3672 179.7486 179.4107 -0.4734 -179.6675 -0.8454 0.2319 179.054 -177.9738 0.7301 1.2317 179.9356 -1.4947 -179.4917 179.7436 1.7466 -0.7512 177.1314 -179.5576 -1.6751 -0.0375 179.8004 -179.3303 0.5077 -0.7999 179.6911 179.355 -0.154 -0.0423 -179.9093 179.84 -0.027 0.25 -179.8821 -179.5886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.20359999999977 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282.1685 636.8549 -412.8751 379.2511 -404.8745 -1700.5216 -1373.0707 -755.3953 -148.2929 176.3039 171.0262 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.20359999999977 AuxInfo=1/0/N:23,24,22,21,19,17,18,20,7,12,13,8,11,10,9,14,15,16,5,6,3,4,1,2/E:(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1,22.1/rA:40OOO1O1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s5s7;s9;s10;s8;s8;s6s12;s1s13;s2s14s15;s10;s11;s11;s5s18;s17;s19s21;s1;s2;s7;s7;s12;s13;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.822122 0.000000 5.972643 4.060436 0.000000 5.210094 2.706311 2.281472 0.000000 5.477379 7.158538 7.299478 8.126533 0.000000 4.930634 2.869429 1.300056 1.286295 7.084562 0.000000 5.028360 5.794483 5.132740 6.099493 2.434645 5.012039 0.000000 3.768184 4.265662 4.147246 4.776029 3.368446 3.760184 1.528901 0.000000 5.381330 6.554202 6.135154 7.208365 1.353346 6.075241 1.524810 2.548725 0.000000 6.080733 6.981522 6.152259 7.532957 2.457493 6.316306 2.601344 3.354813 1.448592 0.000000 6.821162 8.008959 7.456125 8.805964 2.858355 7.609119 3.903875 4.640165 2.482646 1.449255 0.000000 4.225063 3.733238 2.769363 3.569973 4.692043 2.457421 2.557028 1.402397 3.688842 4.167088 5.532857 0.000000 2.477814 3.766571 4.958785 5.068257 3.440212 4.274996 2.551006 1.419378 3.078085 3.954140 4.962074 2.429008 0.000000 3.688986 2.421670 2.365784 2.390445 5.753779 1.477925 3.855857 2.443092 4.861138 5.269333 6.532415 1.415607 2.798930 0.000000 1.402140 2.496199 4.757898 4.335601 4.786835 3.813357 3.855404 2.463214 4.416383 5.103327 6.055503 2.824682 1.408019 2.434416 0.000000 2.400768 1.385298 3.613344 2.937973 5.838782 2.531016 4.410401 2.881692 5.199357 5.701333 6.792511 2.486510 2.475918 1.423454 1.438165 0.000000 6.477464 6.786727 5.246866 6.931611 3.776313 5.661574 3.047750 3.519976 2.537664 1.433920 2.480744 3.838776 4.398164 4.893587 5.346238 5.583962 0.000000 6.880978 8.519767 8.472941 9.592744 2.446702 8.460194 4.325819 5.131145 2.803185 2.472656 1.433288 6.257124 5.177895 7.234949 6.322251 7.299280 3.778586 0.000000 7.796605 8.741166 7.902308 9.432670 4.291122 8.214548 5.089457 5.707813 3.795896 2.489081 1.433005 6.385683 6.084057 7.299069 7.035784 7.617423 2.842878 2.511950 0.000000 6.239766 8.104394 8.360696 9.252135 1.384824 8.190649 3.723183 4.579547 2.355839 2.797974 2.438476 5.868461 4.499140 6.861956 5.732238 6.845929 4.231726 1.393290 3.766779 0.000000 7.474945 7.627917 5.875253 7.713818 4.917392 6.455222 4.444855 4.822780 3.805076 2.459975 2.843728 4.981919 5.609897 5.872048 6.415560 6.550749 1.397246 4.276410 2.451733 5.080194 0.000000 8.086401 8.573033 7.218732 8.951556 5.126702 7.715114 5.303682 5.782557 4.301129 2.853619 2.455828 6.159818 6.355296 7.019012 7.191638 7.513611 2.454898 3.779873 1.396253 4.893723 1.430894 0.000000 1.467787 4.289448 7.206426 6.607462 5.024408 6.238499 5.214052 4.284485 5.290844 6.106101 6.624601 5.110691 2.865824 4.887469 2.454672 3.746883 6.802986 6.380571 7.700300 5.603806 7.825672 8.235871 0.000000 2.826867 1.483076 5.205160 3.981650 7.681222 4.147466 6.697150 5.201471 7.191165 7.497797 8.321186 4.882789 4.439852 3.676201 3.082575 2.484627 7.381688 8.758473 8.955868 8.434673 8.080764 8.847970 4.170660 0.000000 5.904123 6.252700 4.808028 6.090890 3.264385 4.940786 1.104677 2.165473 2.178033 2.820620 4.208862 2.634861 3.456045 4.047466 4.627771 4.903483 2.841473 4.859290 5.215843 4.449936 4.177072 5.204075 6.233480 7.264406 0.000000 5.235389 6.242113 5.872150 6.596178 2.453690 5.627412 1.104784 2.164219 2.117604 3.442158 4.582515 3.233629 2.874223 4.445547 4.193642 4.881471 4.075526 4.714397 5.875782 3.827531 5.463973 6.235524 5.246891 7.186707 1.780925 0.000000 5.317174 4.580159 2.438620 3.791249 5.133048 2.610164 2.797949 2.184536 3.990114 4.311447 5.738937 1.093632 3.436032 2.158755 3.917656 3.456012 3.724174 6.602353 6.485188 6.309514 4.793777 6.097523 6.187183 5.781610 2.416128 3.500940 0.000000 2.753277 4.669233 6.020815 6.145880 2.775991 5.368867 2.719426 2.163160 2.850726 3.886686 4.669746 3.410921 1.094643 3.893357 2.179884 3.471033 4.664650 4.590043 5.909886 3.736493 5.876718 6.417770 2.538569 5.154587 3.785730 2.808551 4.332826 0.000000 6.247347 6.214681 4.280331 6.043860 4.135233 4.760878 2.701528 2.996811 2.787516 2.194085 3.475829 3.006193 4.111166 4.116301 4.985140 5.013026 1.093823 4.662322 3.936539 4.875867 2.157184 3.443451 6.755120 6.985555 2.260207 3.763607 2.709894 4.591324 0.000000 7.665144 9.410852 9.472225 10.591266 3.430658 9.467145 5.419356 6.194451 3.897880 3.473514 2.198317 7.315237 6.150160 8.244870 7.227810 8.240055 4.672887 1.095391 2.764628 2.166658 4.937760 4.153089 7.057369 9.534440 5.940703 5.771728 7.669836 5.504234 5.629494 0.000000 8.504251 9.612716 8.957373 10.443518 4.929166 9.244002 6.049919 6.682596 4.666388 3.478202 2.185921 7.424332 6.936412 8.299895 7.864656 8.524658 3.939205 2.744192 1.096335 4.127473 3.450647 2.169806 8.281124 9.716868 6.235607 6.761342 7.565504 6.654374 5.032868 2.542232 0.000000 6.593753 8.716132 9.283644 10.021625 2.099555 9.021774 4.533897 5.350366 3.316476 3.891754 3.445366 6.701495 5.088629 7.640267 6.269920 7.497460 5.325541 2.174504 4.678915 1.095158 6.159945 5.890869 5.738630 8.985376 5.324627 4.424641 7.204372 4.172399 5.943107 2.520528 4.865095 0.000000 7.990866 7.764459 5.551677 7.549446 5.892920 6.312276 5.090505 5.323157 4.696905 3.452570 3.938828 5.196986 6.205306 5.978401 6.876106 6.787519 2.163449 5.371548 3.437339 6.148554 1.095174 2.189467 8.502786 8.254732 4.666088 6.140539 4.855662 6.620351 2.482794 6.016572 4.348228 7.234320 0.000000 8.978081 9.338780 7.855973 9.655786 6.198676 8.438477 6.372804 6.798406 5.396626 3.949015 3.451086 7.075333 7.361270 7.856278 8.115154 8.359383 3.439865 4.673154 2.165351 5.877755 2.189210 1.095500 9.160383 9.539354 6.219260 7.317948 6.964800 7.452010 4.336972 4.866753 2.504824 6.830335 2.511330 0.000000 2.131796 4.781329 7.431946 6.843205 4.723243 6.463801 4.932762 4.178192 5.130972 6.162521 6.748828 5.121990 2.843482 5.076677 2.767521 4.095765 6.956248 6.400300 7.954356 5.425460 8.099974 8.551932 1.106282 4.934246 5.974950 4.739744 6.153124 2.341055 6.860610 7.122390 8.559682 5.463048 8.816783 9.538894 0.000000 2.134552 4.817245 7.354666 7.067758 4.418701 6.531384 4.972471 4.217767 4.744028 5.418527 5.759077 5.180355 2.859103 5.136672 2.784782 4.131416 6.211150 5.460171 6.790552 4.795889 7.148655 7.411530 1.106609 4.619976 6.013786 5.117500 6.217835 2.328686 6.326937 6.068781 7.299676 4.947880 7.896752 8.314131 1.809987 0.000000 2.048399 4.697881 8.012800 7.199307 6.027736 6.977296 6.313383 5.353221 6.357361 7.126553 7.553737 6.094671 3.937377 5.715718 3.327978 4.448210 7.819519 7.244821 8.574808 6.494585 8.781245 9.131633 1.099565 4.303393 7.329689 6.323265 7.182779 3.632246 7.792958 7.829509 9.086260 6.528440 9.444353 10.013659 1.805191 1.806125 0.000000 2.301900 2.137824 6.084331 4.805202 7.594595 4.964779 6.869266 5.423319 7.295282 7.734691 8.476759 5.352725 4.421037 4.274141 3.044537 2.906538 7.815920 8.736104 9.211024 8.300916 8.591937 9.264112 3.470489 1.099772 7.567545 7.233175 6.342960 4.948571 7.495372 9.470275 9.913885 8.728538 8.884851 10.003699 4.263477 4.050174 3.397644 0.000000 3.058996 2.138065 5.147624 4.382071 7.371135 4.286980 6.522427 5.094423 6.827810 6.944949 7.664431 4.829849 4.382719 3.763082 3.185986 2.719781 6.783586 8.169228 8.173923 8.003097 7.347122 8.030491 4.280636 1.105559 7.075579 7.141567 5.700351 5.062922 6.496072 8.892884 8.895599 8.609993 7.515248 8.659333 5.160850 4.462902 4.492688 1.806926 0.000000 3.863736 2.046918 5.501794 4.027539 8.751131 4.468740 7.653245 6.138426 8.210731 8.471234 9.315180 5.653096 5.474393 4.334703 4.115640 3.317873 8.247170 9.809242 9.882085 9.517990 8.876073 9.682439 5.187713 1.100030 8.145472 8.151919 6.458185 6.228998 7.796232 10.580788 10.648059 10.082474 8.948167 10.315265 5.929371 5.681800 5.208889 1.816036 1.808543 0.000000 0.3548696 0.1476753 0.1223897 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= 262 262 262 262 262 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 13341 LenP2D= 41951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.12D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 262 262 262 262 262 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1103.93993528386 -1103.97027772969 -0.030342445823 -1104.32119395825 -0.350916228563 -1104.34192598962 -0.020732031370 -1104.34628165410 -0.004355664480 -1104.36555418376 -0.019272529661 -1104.36777953254 -0.002225348782 -1104.36794506691 -0.000165534368 -1104.36796001273 -0.000014945823 -1104.36796335116 -0.000003338430 -1104.36795402723 0.000009323932 -1104.36795455993 -0.000000532699 -1104.36795444892 0.000000111013 -1104.36795469877 -0.000000249851 -1104.36795470969 -0.000000010923 -1104.36795471302 -0.000000003330 -1104.36795471353 -0.000000000510 -1104.36795471361 -0.000000000081 -1104.36795471360 0.000000000008 -1104.36795471 19 1.100598638476e+03 -6.543541102227e+03 2.355647548455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.82519856e-01 -1.97723106e+00 -1.74102474e+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 31 32 33 34 35 36 37 38 39 40 8 8 8 8 7 7 6 6 6 6 6 6 6 6 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 0.001643007 -0.007300384 -0.002841071 -0.007698498 -0.008866851 -0.009729435 0.061836068 0.048978683 0.060469165 -0.084659601 0.041044837 -0.025423444 0.000737534 -0.014311058 -0.003010975 0.021520372 -0.065378748 -0.022149106 0.005904554 -0.006015650 0.017201789 -0.000736863 -0.005232496 0.000163919 0.002802736 0.004166615 0.005850766 -0.008763333 -0.000067289 0.008389895 0.009942613 -0.002507974 -0.011474986 -0.005300433 0.015035619 0.004816403 0.012153599 -0.003778126 0.004644988 0.017617554 -0.011497061 0.004591814 -0.011865496 0.015664671 0.001557653 0.009685854 0.002072155 0.007239144 -0.011270728 -0.009547638 0.010795816 0.005961063 0.006662754 -0.004429567 0.001318750 -0.015428417 -0.003938189 -0.009316019 -0.009909777 0.006025078 0.007476874 0.013390524 -0.005355934 0.001159109 0.016877196 0.001665022 -0.011252136 0.002279561 -0.005455874 -0.017058471 0.010813303 -0.004244707 -0.003725554 0.001169123 -0.003510655 0.004485464 0.003541570 -0.008530902 -0.001107417 -0.001017771 -0.000601857 0.000252449 -0.000877490 -0.000518746 -0.000646845 0.001732562 0.000912208 0.003375542 -0.002416839 -0.003754064 0.003320317 -0.001064656 -0.003632306 0.001033512 0.000387962 -0.001098612 -0.001019541 0.003335205 0.001671990 0.002370120 0.001945730 -0.002150552 0.002491846 -0.007076626 0.003570840 0.006897789 -0.002785311 -0.003396963 0.002650982 -0.007655961 -0.002672809 -0.004281313 -0.002314807 -0.002725894 -0.003142969 -0.001547224 -0.004438968 -0.004792489 -0.002499920 -0.004480873 0.084659601 0.015816650 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1104.39684484328 -1104.39689109095 -0.000046247673 -1104.39691281455 -0.000021723598 -1104.39690252354 0.000010291014 -1104.39691337811 -0.000010854571 -1104.39691378649 -0.000000408383 -1104.39691391031 -0.000000123817 -1104.39691393492 -0.000000024612 -1104.39691393565 -0.000000000727 -1104.39691393585 -0.000000000205 -1104.39691393586 -0.000000000005 -1104.39691394 11 1.099237775743e+03 -6.482282546317e+03 2.325830477266e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813726 -18.798759 -18.786375 -18.782932 -14.196678 -14.006584 -9.992356 -9.987859 -9.968249 -9.966595 -9.960416 -9.947159 -9.942465 -9.939734 -9.935650 -9.935262 -9.927063 -9.925292 -9.924670 -9.924310 -9.924305 -9.923724 -9.922879 -9.916287 -1.093419 -0.994323 -0.971630 -0.936243 -0.875421 -0.808895 -0.795285 -0.750716 -0.731572 -0.720161 -0.708097 -0.684148 -0.664622 -0.657374 -0.642098 -0.615894 -0.587938 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0.346603 0.353790 0.358057 0.362730 0.362921 0.370767 0.377582 0.379998 0.382398 0.393328 0.394239 0.397260 0.402135 0.404559 0.416061 0.419406 0.427280 0.428435 0.429911 0.448055 0.451495 0.464669 0.482995 0.489599 0.496618 0.506848 0.519772 0.531623 0.538933 0.543868 0.550856 0.568895 0.573977 0.578315 0.582932 0.590538 0.603094 0.611543 0.623155 0.624932 0.641980 0.646278 0.660831 0.670650 0.678376 0.693539 0.718621 0.722553 0.731355 0.746302 0.754727 0.762775 0.765988 0.794619 0.799514 0.831711 0.834376 0.850758 0.860364 0.874571 0.879371 0.883222 0.896786 0.915730 0.925745 0.932576 0.955372 0.970134 0.977111 0.994966 1.009923 1.025435 1.035194 1.044316 1.056242 1.066594 1.072637 1.092073 1.108825 1.114189 1.120902 1.138584 1.151182 1.165215 1.167324 1.172485 1.185616 1.218263 1.229777 1.244351 1.287127 1.323121 1.332971 1.384160 1.406576 1.444131 1.465731 1.495137 1.579706 1.700923 1.772760 1.795822 22.244568 22.350820 22.466913 22.500679 22.511680 22.531777 22.554720 22.559283 22.584329 22.624742 22.652544 22.667779 22.673929 22.696251 22.699100 22.720694 22.770164 22.783863 31.348205 31.539472 41.467300 41.532887 41.547336 41.569213 29.116365 29.116491 29.116672 29.117112 22.047221 22.045781 15.955529 15.955510 15.953505 15.958219 15.954711 15.958462 15.955294 15.953719 15.952603 15.954951 15.955569 15.954431 15.954067 15.955154 15.953493 15.952430 15.952972 15.954902 2.490941 2.479522 2.612453 2.824762 1.802686 1.628161 1.557837 1.645703 1.764300 1.713671 1.692096 1.649311 1.700541 1.601165 1.856938 1.724994 1.582104 1.575049 1.567550 1.652758 1.815129 1.707948 1.244922 1.488776 1.702251 1.705369 1.875177 1.348679 1.732264 1.267591 1.714687 1.497988 1.670242 1.257424 1.304969 1.408851 1.278553 1.425672 1.228638 1.300694 1.246774 1.241720 1.265106 1.421573 1.358250 1.456421 1.197867 1.545572 1.853814 1.953952 1.593733 1.214785 2.016294 1.586226 2.096775 2.155816 2.078268 1.375658 2.263351 1.956582 1.896828 2.555064 1.492608 1.525461 1.726850 1.808875 1.515332 2.143663 1.716910 1.957927 2.063561 1.417670 1.618585 1.865813 1.863396 1.276472 1.511171 1.433147 1.327521 1.309340 1.372752 1.387621 1.372152 1.629604 1.772719 1.295063 1.373213 1.517495 1.516916 1.462747 1.298083 1.553863 1.703296 1.583009 1.548449 1.544017 2.116561 2.327469 1.108447 1.438427 1.278985 1.415530 1.467986 1.503688 1.463871 1.334023 1.445811 1.599484 1.700681 1.876090 1.564967 1.528080 1.835772 2.021822 1.643428 1.688394 1.708863 1.636808 1.703762 1.679423 2.088732 1.542418 1.754878 1.734701 1.521770 1.768733 2.001837 2.070701 2.136835 1.829309 2.170867 2.019764 1.991169 1.829347 2.255901 2.517143 2.130863 2.180914 1.935026 1.855958 1.669722 1.769229 1.999092 1.887816 1.859298 1.758529 2.488500 2.029592 2.353974 2.154096 2.490952 1.995311 2.440907 2.486212 2.607522 2.355464 2.408188 2.026001 2.575512 2.344303 3.042056 2.304380 2.661998 2.143616 2.531863 2.474337 2.246285 2.320950 2.279225 2.514673 2.403829 2.317750 2.221479 2.334848 2.292703 2.502506 2.354920 2.802108 2.481069 2.510193 2.629886 2.717388 2.638554 2.617061 2.842755 2.825517 2.864969 2.896619 2.715214 2.846728 2.886148 2.836810 2.799817 2.842087 2.534579 2.653227 2.870954 2.681240 2.677949 2.825991 2.727386 2.823032 3.010484 2.835014 2.864063 2.691195 2.829663 2.954004 2.844975 2.878421 2.979752 3.099461 2.920857 3.044308 2.999885 3.322869 2.826173 3.095491 2.945274 3.892150 4.954128 5.320081 5.398902 5.422684 57.410867 57.407871 57.403801 57.390313 57.391517 57.410202 57.400928 57.412863 57.409361 57.415478 57.397768 57.400026 57.384770 57.400396 57.394893 57.397799 57.379799 57.388199 80.066805 80.068774 105.851372 105.842208 105.840920 105.839433 1.099237775743D+03 PT14119.600S 2018-04-20T04:04:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N N C C C C C C C C 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 -0.299205 -0.196485 -0.208140 -0.154357 -0.026340 0.018219 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0.85076 0.86036 0.87457 0.87937 0.88322 0.89679 0.91573 0.92574 0.93258 0.95537 0.97013 0.97711 0.99497 1.00992 1.02543 1.03519 1.04432 1.05624 1.06659 1.07264 1.09207 1.10883 1.11419 1.12090 1.13858 1.15118 1.16521 1.16732 1.17249 1.18562 1.21826 1.22978 1.24435 1.28713 1.32312 1.33297 1.38416 1.40658 1.44413 1.46573 1.49514 1.57971 1.70092 1.77276 1.79582 22.24457 22.35082 22.46691 22.50068 22.51168 22.53178 22.55472 22.55928 22.58433 22.62474 22.65254 22.66778 22.67393 22.69625 22.69910 22.72069 22.77016 22.78386 31.34821 31.53947 41.46730 41.53289 41.54734 41.56921 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 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0.83771 0.11870 0.15715 0.09607 1.17443 0.81412 0.75659 0.53815 0.82521 0.93367 0.84144 0.16365 0.04846 0.13132 1.17435 0.81429 0.74903 0.69246 0.94663 0.74206 0.94419 0.19416 0.08686 0.19025 1.17439 0.81430 0.75213 0.68651 0.94878 0.99259 0.68209 0.19178 0.19493 0.06596 0.51217 0.25726 0.50605 0.23429 0.50887 0.21136 0.51083 0.20852 0.51639 0.23375 0.51334 0.25112 0.51477 0.24657 0.51685 0.24267 0.51478 0.24747 0.51525 0.25020 0.51091 0.25419 0.51124 0.25921 0.51266 0.24120 0.50998 0.23265 0.51247 0.27116 0.51309 0.24420 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N N C C C C C C C C 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 -0.289303 -0.236152 -0.222733 -0.172316 -0.036417 0.000802 -0.695875 0.644994 0.058832 0.196860 0.415981 -0.650211 -0.550519 0.319914 0.310304 0.033457 -0.365842 -0.350482 -0.414287 -0.386616 -0.260187 -0.227048 -0.534273 -0.503441 0.230573 0.259668 0.279772 0.280656 0.249857 0.235542 0.238661 0.240487 0.237750 0.234552 0.234896 0.229555 0.246147 0.257366 0.216370 0.242705 0.00000 1.54245970e+00 -1.63166254e+00 -2.17130052e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9205 -4.1473 -5.5189 7.9391 -139.7497 -141.0937 -136.7004 18.6597 10.8838 -3.9572 -0.5684 -1.9125 2.4808 18.6597 10.8838 -3.9572 81.0567 -14.4771 -146.3552 36.2803 -19.7886 -173.4411 28.3398 -8.7149 -113.9835 37.5574 -7521.4496 -2765.5101 -1598.2788 550.1138 601.7583 636.0335 -397.5532 542.2615 -390.0970 -1669.7715 -1468.4472 -794.5845 -206.2327 241.9796 209.5607 0 -1104.3969139 7.675E-9 8.412E-6 -0.4225786,-1.4218626,1.8444412,13.8730192,8.0918156,-2.9420683 C01 [X(C18H16N2O4)] 1.5424597 -1.6316625 -2.1713005 @ -0.000010027 -0.000021573 0.000025769 -0.000009153 0.000020677 0.000003663 0.000014330 0.000012622 0.000015757 0.000013088 -0.000004618 0.000003326 -0.000002450 0.000000110 -0.000010898 -0.000021038 -0.000016364 -0.000005545 0.000014215 -0.000008256 -0.000000010 -0.000010579 -0.000006610 -0.000009465 0.000001197 -0.000006142 0.000004879 0.000004632 -0.000004422 -0.000003361 -0.000005766 -0.000003584 0.000003258 -0.000001455 -0.000003292 0.000002995 -0.000001620 -0.000005498 0.000005611 0.000007567 0.000004296 0.000015686 0.000004825 0.000022571 -0.000014104 0.000012431 -0.000018076 -0.000005986 0.000001504 0.000002559 -0.000000348 -0.000002722 -0.000000114 -0.000005823 0.000002308 0.000007961 -0.000000522 -0.000005289 -0.000001374 -0.000006958 -0.000002518 -0.000004343 0.000011364 0.000004301 -0.000007654 0.000000107 0.000007624 0.000012412 -0.000024858 -0.000005159 0.000005086 0.000007310 -0.000001152 -0.000009393 -0.000001979 -0.000002877 -0.000005685 -0.000002924 0.000002376 -0.000008498 0.000003573 0.000000717 0.000002080 -0.000002581 0.000001907 -0.000004889 0.000003469 -0.000001051 0.000001042 -0.000003858 -0.000000745 0.000001231 0.000000617 -0.000004303 -0.000000747 -0.000011485 0.000003921 -0.000002679 0.000006483 0.000001357 0.000001402 0.000007097 -0.000008250 0.000002139 -0.000009735 -0.000002222 0.000005660 -0.000000899 -0.000002435 0.000008678 -0.000008480 -0.000000227 0.000012023 0.000000931 -0.000000014 0.000011670 0.000003670 0.000002753 0.000009589 0.000004254 308.20359999999977 AuxInfo=1/0/N:23,24,22,21,19,17,18,20,7,12,13,8,11,10,9,14,15,16,5,6,3,4,1,2/E:(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1,22.1/rA:40OOO1O1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s5s7;s9;s10;s8;s8;s6s12;s1s13;s2s14s15;s10;s11;s11;s5s18;s17;s19s21;s1;s2;s7;s7;s12;s13;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000299331 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.20359999999977 0 1 AuxInfo=1/0/N:23,24,22,21,19,17,18,20,7,12,13,8,11,10,9,14,15,16,5,6,3,4,1,2/E:(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1,22.1/rA:40OOO1O1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s5s7;s9;s10;s8;s8;s6s12;s1s13;s2s14s15;s10;s11;s11;s5s18;s17;s19s21;s1;s2;s7;s7;s12;s13;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2493.inp" -scrdir="/scratch/" chk=000299331-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 000299331 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 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 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 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 0 0 2 2 0 0 0 0 0 0 0 0 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 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| 0.000107 0.000039 0.081431 0.027393 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.538803e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1952.8174229026 272 640 272 85 85 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.20359999999977 AuxInfo=1/0/N:23,24,22,21,19,17,18,20,7,12,13,8,11,10,9,14,15,16,5,6,3,4,1,2/E:(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1,22.1/rA:40OOO1O1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s5s7;s9;s10;s8;s8;s6s12;s1s13;s2s14s15;s10;s11;s11;s5s18;s17;s19s21;s1;s2;s7;s7;s12;s13;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.822122 0.000000 5.972643 4.060436 0.000000 5.210095 2.706312 2.281472 0.000000 5.477378 7.158537 7.299478 8.126533 0.000000 4.930634 2.869429 1.300056 1.286295 7.084562 0.000000 5.028360 5.794482 5.132740 6.099494 2.434645 5.012039 0.000000 3.768184 4.265661 4.147247 4.776030 3.368446 3.760184 1.528902 0.000000 5.381330 6.554201 6.135154 7.208365 1.353345 6.075241 1.524810 2.548725 0.000000 6.080734 6.981522 6.152259 7.532958 2.457493 6.316306 2.601344 3.354813 1.448593 0.000000 6.821161 8.008958 7.456124 8.805964 2.858355 7.609119 3.903874 4.640164 2.482646 1.449255 0.000000 4.225063 3.733237 2.769364 3.569974 4.692043 2.457421 2.557028 1.402397 3.688842 4.167088 5.532857 0.000000 2.477814 3.766570 4.958785 5.068258 3.440212 4.274997 2.551006 1.419378 3.078085 3.954140 4.962074 2.429009 0.000000 3.688986 2.421670 2.365784 2.390445 5.753779 1.477925 3.855857 2.443092 4.861138 5.269332 6.532414 1.415607 2.798930 0.000000 1.402139 2.496198 4.757898 4.335601 4.786835 3.813357 3.855405 2.463214 4.416383 5.103328 6.055503 2.824682 1.408019 2.434417 0.000000 2.400769 1.385297 3.613344 2.937972 5.838782 2.531016 4.410401 2.881692 5.199357 5.701333 6.792511 2.486510 2.475918 1.423454 1.438165 0.000000 6.477464 6.786727 5.246866 6.931612 3.776312 5.661574 3.047749 3.519977 2.537664 1.433920 2.480744 3.838776 4.398165 4.893587 5.346238 5.583963 0.000000 6.880977 8.519766 8.472941 9.592745 2.446702 8.460194 4.325819 5.131145 2.803184 2.472657 1.433288 6.257124 5.177895 7.234949 6.322251 7.299280 3.778586 0.000000 7.796604 8.741165 7.902307 9.432669 4.291122 8.214548 5.089456 5.707813 3.795896 2.489080 1.433005 6.385682 6.084057 7.299068 7.035784 7.617423 2.842878 2.511950 0.000000 6.239766 8.104394 8.360696 9.252135 1.384823 8.190649 3.723183 4.579547 2.355838 2.797974 2.438476 5.868461 4.499140 6.861955 5.732239 6.845929 4.231726 1.393290 3.766779 0.000000 7.474945 7.627917 5.875253 7.713819 4.917391 6.455222 4.444854 4.822781 3.805076 2.459975 2.843727 4.981918 5.609897 5.872047 6.415560 6.550749 1.397246 4.276409 2.451732 5.080193 0.000000 8.086400 8.573033 7.218732 8.951555 5.126701 7.715113 5.303681 5.782556 4.301128 2.853619 2.455828 6.159818 6.355296 7.019011 7.191638 7.513611 2.454898 3.779872 1.396252 4.893722 1.430893 0.000000 1.467787 4.289447 7.206426 6.607462 5.024408 6.238499 5.214052 4.284484 5.290843 6.106102 6.624601 5.110691 2.865824 4.887469 2.454672 3.746883 6.802986 6.380571 7.700299 5.603806 7.825671 8.235870 0.000000 2.826867 1.483077 5.205160 3.981650 7.681223 4.147466 6.697151 5.201471 7.191166 7.497797 8.321186 4.882790 4.439852 3.676201 3.082576 2.484627 7.381689 8.758473 8.955868 8.434673 8.080764 8.847970 4.170660 0.000000 5.904123 6.252700 4.808028 6.090890 3.264385 4.940786 1.104677 2.165474 2.178034 2.820620 4.208862 2.634861 3.456045 4.047466 4.627772 4.903483 2.841473 4.859290 5.215843 4.449936 4.177072 5.204074 6.233480 7.264407 0.000000 5.235389 6.242113 5.872150 6.596178 2.453690 5.627412 1.104784 2.164219 2.117604 3.442159 4.582515 3.233629 2.874223 4.445547 4.193642 4.881471 4.075526 4.714397 5.875782 3.827531 5.463973 6.235524 5.246891 7.186708 1.780925 0.000000 5.317174 4.580159 2.438620 3.791250 5.133047 2.610164 2.797948 2.184536 3.990113 4.311447 5.738937 1.093632 3.436032 2.158755 3.917656 3.456012 3.724173 6.602353 6.485187 6.309513 4.793777 6.097522 6.187183 5.781610 2.416128 3.500939 0.000000 2.753278 4.669233 6.020815 6.145880 2.775990 5.368867 2.719426 2.163159 2.850725 3.886686 4.669746 3.410921 1.094643 3.893357 2.179885 3.471034 4.664650 4.590043 5.909885 3.736493 5.876717 6.417770 2.538570 5.154589 3.785730 2.808550 4.332825 0.000000 6.247347 6.214680 4.280331 6.043860 4.135233 4.760878 2.701528 2.996811 2.787517 2.194085 3.475830 3.006193 4.111166 4.116300 4.985141 5.013026 1.093823 4.662322 3.936538 4.875867 2.157185 3.443451 6.755120 6.985555 2.260207 3.763607 2.709894 4.591323 0.000000 7.665143 9.410851 9.472225 10.591266 3.430657 9.467145 5.419355 6.194451 3.897879 3.473513 2.198317 7.315236 6.150160 8.244869 7.227810 8.240055 4.672887 1.095391 2.764628 2.166658 4.937759 4.153089 7.057369 9.534440 5.940703 5.771728 7.669836 5.504233 5.629494 0.000000 8.504250 9.612715 8.957373 10.443518 4.929166 9.244002 6.049918 6.682596 4.666388 3.478201 2.185921 7.424331 6.936412 8.299894 7.864656 8.524657 3.939205 2.744192 1.096336 4.127473 3.450646 2.169806 8.281124 9.716867 6.235607 6.761341 7.565503 6.654373 5.032868 2.542233 0.000000 6.593754 8.716132 9.283644 10.021626 2.099555 9.021774 4.533897 5.350367 3.316475 3.891754 3.445366 6.701495 5.088629 7.640267 6.269921 7.497461 5.325541 2.174504 4.678915 1.095159 6.159945 5.890869 5.738631 8.985377 5.324627 4.424641 7.204372 4.172399 5.943108 2.520528 4.865095 0.000000 7.990866 7.764459 5.551677 7.549447 5.892920 6.312276 5.090505 5.323158 4.696906 3.452570 3.938829 5.196987 6.205307 5.978400 6.876106 6.787520 2.163450 5.371549 3.437338 6.148554 1.095174 2.189467 8.502786 8.254733 4.666088 6.140540 4.855662 6.620351 2.482795 6.016573 4.348228 7.234320 0.000000 8.978081 9.338780 7.855974 9.655786 6.198675 8.438478 6.372803 6.798406 5.396626 3.949015 3.451086 7.075333 7.361270 7.856277 8.115154 8.359384 3.439865 4.673154 2.165350 5.877755 2.189211 1.095501 9.160383 9.539355 6.219260 7.317948 6.964800 7.452010 4.336973 4.866753 2.504823 6.830335 2.511331 0.000000 2.131797 4.781329 7.431947 6.843206 4.723243 6.463801 4.932762 4.178192 5.130972 6.162521 6.748828 5.121991 2.843482 5.076677 2.767521 4.095766 6.956248 6.400300 7.954355 5.425460 8.099974 8.551932 1.106282 4.934247 5.974950 4.739744 6.153124 2.341055 6.860610 7.122390 8.559682 5.463048 8.816784 9.538894 0.000000 2.134552 4.817244 7.354666 7.067758 4.418700 6.531383 4.972470 4.217766 4.744028 5.418528 5.759077 5.180355 2.859102 5.136672 2.784782 4.131417 6.211150 5.460171 6.790552 4.795889 7.148655 7.411530 1.106609 4.619976 6.013786 5.117499 6.217834 2.328686 6.326938 6.068781 7.299676 4.947880 7.896753 8.314131 1.809987 0.000000 2.048398 4.697880 8.012800 7.199307 6.027736 6.977296 6.313382 5.353220 6.357360 7.126553 7.553736 6.094670 3.937376 5.715717 3.327977 4.448210 7.819519 7.244821 8.574807 6.494585 8.781244 9.131632 1.099564 4.303393 7.329688 6.323264 7.182779 3.632246 7.792957 7.829508 9.086259 6.528441 9.444353 10.013659 1.805191 1.806125 0.000000 2.301901 2.137824 6.084332 4.805202 7.594595 4.964780 6.869266 5.423320 7.295282 7.734692 8.476759 5.352726 4.421038 4.274141 3.044537 2.906539 7.815920 8.736104 9.211024 8.300916 8.591937 9.264112 3.470490 1.099772 7.567546 7.233176 6.342960 4.948572 7.495373 9.470275 9.913885 8.728539 8.884852 10.003700 4.263478 4.050174 3.397644 0.000000 3.058997 2.138065 5.147625 4.382071 7.371135 4.286980 6.522427 5.094423 6.827810 6.944949 7.664431 4.829849 4.382719 3.763082 3.185986 2.719781 6.783587 8.169228 8.173923 8.003097 7.347122 8.030490 4.280635 1.105559 7.075579 7.141567 5.700350 5.062922 6.496072 8.892884 8.895598 8.609993 7.515248 8.659334 5.160850 4.462902 4.492688 1.806926 0.000000 3.863736 2.046918 5.501794 4.027539 8.751130 4.468740 7.653245 6.138425 8.210731 8.471233 9.315179 5.653096 5.474393 4.334703 4.115639 3.317872 8.247170 9.809242 9.882085 9.517990 8.876072 9.682438 5.187713 1.100029 8.145472 8.151918 6.458185 6.228998 7.796232 10.580788 10.648058 10.082474 8.948167 10.315265 5.929371 5.681799 5.208888 1.816036 1.808543 0.000000 C18H16N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.20359999999977 AuxInfo=1/0/N:23,24,22,21,19,17,18,20,7,12,13,8,11,10,9,14,15,16,5,6,3,4,1,2/E:(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1,22.1/rA:40OOO1O1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s5s7;s9;s10;s8;s8;s6s12;s1s13;s2s14s15;s10;s11;s11;s5s18;s17;s19s21;s1;s2;s7;s7;s12;s13;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3548696 0.1476753 0.1223897 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= 15576 NPrTT= 80752 LenC2= 13341 LenP2D= 41951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.12D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 262 262 262 262 262 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1103.96180971005 -1103.92052970626 0.041280003789 -1104.34419357117 -0.423663864915 -1104.36062909008 -0.016435518905 -1104.34290131722 0.017727772856 -1104.38440920444 -0.041507887218 -1104.39669484114 -0.012285636697 -1104.39679140836 -0.000096567224 -1104.39684148514 -0.000050076776 -1104.39684696675 -0.000005481611 -1104.39683028430 0.000016682454 -1104.39683064999 -0.000000365690 -1104.39683064129 0.000000008694 -1104.39683084305 -0.000000201762 -1104.39683099935 -0.000000156292 -1104.39683101149 -0.000000012148 -1104.39683101190 -0.000000000402 -1104.39683101202 -0.000000000127 -1104.39683101202 0.000000000003 -1104.39683101 19 1.099238184947e+03 -6.482283340200e+03 2.325830901339e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 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= 37128 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447762. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 7.92D+02 1.18D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 8.65D+02 9.22D+00. 120 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 1.71D+00 1.36D-01. 120 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 1.62D-03 3.06D-03. 96 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.61D-07 4.05D-05. 17 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 3.48D-11 5.23D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 5.89D-15 5.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 596 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.733 16.428 263.829 6.181 -10.563 165.349 504.810 23.257 599.203 18.262 -33.325 328.304 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4485.300S 2018-04-20T04:22:54.000+02:00 -18.81371 -18.79876 -18.78638 -18.78294 -14.19668 -14.00657 -9.99234 -9.98784 -9.96824 -9.96660 -9.96041 -9.94716 -9.94246 -9.93973 -9.93565 -9.93526 -9.92706 -9.92529 -9.92467 -9.92431 -9.92430 -9.92372 -9.92288 -9.91628 -1.09342 -0.99432 -0.97163 -0.93624 -0.87541 -0.80889 -0.79527 -0.75071 -0.73157 -0.72016 -0.70810 -0.68415 -0.66462 -0.65737 -0.64210 -0.61589 -0.58793 -0.58143 -0.55649 -0.54718 -0.52581 -0.49238 -0.48943 -0.47841 -0.47231 -0.46895 -0.45627 -0.45275 -0.44531 -0.43108 -0.42592 -0.42294 -0.41816 -0.41225 -0.40998 -0.39745 -0.39437 -0.39026 -0.38624 -0.37893 -0.36575 -0.36078 -0.35360 -0.35024 -0.34379 -0.33121 -0.32281 -0.31201 -0.31108 -0.30091 -0.29042 -0.27427 -0.26593 -0.25105 -0.24959 -0.23946 -0.23613 -0.21747 -0.21430 -0.21359 -0.20069 -0.12013 -0.09474 -0.06697 -0.04741 -0.04168 -0.02658 0.00932 0.02352 0.04263 0.06908 0.07528 0.07811 0.08596 0.10106 0.10305 0.10538 0.11004 0.11410 0.11842 0.12047 0.12750 0.13910 0.14214 0.14499 0.15287 0.15476 0.15601 0.16946 0.17202 0.17299 0.17638 0.18695 0.19076 0.19466 0.20164 0.20781 0.21421 0.21720 0.22052 0.22751 0.22979 0.23331 0.24159 0.24969 0.25502 0.25818 0.27040 0.27449 0.27884 0.28313 0.28936 0.29265 0.29651 0.30467 0.30849 0.31459 0.31748 0.32759 0.33293 0.33952 0.34381 0.34662 0.35382 0.35805 0.36275 0.36295 0.37080 0.37759 0.38001 0.38240 0.39331 0.39424 0.39729 0.40213 0.40456 0.41605 0.41941 0.42728 0.42845 0.42991 0.44808 0.45150 0.46467 0.48301 0.48960 0.49661 0.50685 0.51978 0.53164 0.53894 0.54384 0.55091 0.56889 0.57398 0.57835 0.58292 0.59055 0.60310 0.61156 0.62317 0.62493 0.64198 0.64628 0.66083 0.67066 0.67836 0.69356 0.71863 0.72256 0.73139 0.74632 0.75472 0.76276 0.76597 0.79464 0.79952 0.83171 0.83439 0.85077 0.86037 0.87457 0.87939 0.88321 0.89679 0.91574 0.92575 0.93257 0.95538 0.97014 0.97712 0.99497 1.00991 1.02542 1.03519 1.04431 1.05626 1.06662 1.07264 1.09208 1.10884 1.11421 1.12089 1.13860 1.15117 1.16520 1.16728 1.17251 1.18559 1.21827 1.22973 1.24434 1.28712 1.32312 1.33297 1.38415 1.40659 1.44409 1.46573 1.49516 1.57971 1.70094 1.77277 1.79585 22.24457 22.35082 22.46692 22.50067 22.51168 22.53178 22.55472 22.55929 22.58434 22.62474 22.65255 22.66779 22.67393 22.69625 22.69910 22.72070 22.77017 22.78387 31.34820 31.53948 41.46730 41.53289 41.54735 41.56921 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N N C C C C C C C C 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 -0.289365 -0.236198 -0.222702 -0.172293 -0.036442 0.000784 -0.695772 0.645045 0.058745 0.197022 0.415883 -0.650132 -0.550774 0.319734 0.310549 0.033611 -0.365972 -0.350521 -0.414225 -0.386502 -0.260136 -0.227105 -0.534336 -0.503445 0.230555 0.259628 0.279777 0.280694 0.249903 0.235555 0.238648 0.240450 0.237722 0.234570 0.234884 0.229559 0.246171 0.257364 0.216362 0.242704 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N C C C C C C C C C C C C C C C C C C -0.289365 -0.236198 -0.222702 -0.172293 -0.036442 0.000784 -0.205589 0.645045 0.058745 0.197022 0.415883 -0.370354 -0.270080 0.319734 0.310549 0.033611 -0.116069 -0.114966 -0.175577 -0.146052 -0.022414 0.007465 0.176279 0.212985 0.00000 2.17843325e+00 1.87287394e+00 1.22580496e+00 2.63733480e+02 1.64278178e+01 2.63829361e+02 6.18122411e+00 -1.05629808e+01 1.65348874e+02 -12.4371 -5.8493 -2.5203 -0.0006 -0.0004 0.0005 11.7385 21.7216 23.2310 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4575 21.5963 23.0376 35.6747 50.3178 58.2099 89.1383 110.0769 129.1123 144.9263 166.2273 174.2035 177.0351 192.2688 215.6288 251.5068 268.1117 288.5388 302.5275 317.7869 367.8140 392.3662 405.3125 421.8984 434.4730 470.3285 477.0359 491.9503 498.3740 511.3228 529.0088 574.3969 575.8192 633.1916 634.8226 676.1013 696.5727 709.7577 723.7988 736.6408 759.6339 764.4466 787.8907 812.4216 845.0028 862.9224 873.1726 884.7478 897.4246 900.3730 927.4355 941.9843 954.0873 961.8531 974.4891 1000.3803 1019.2667 1030.6765 1044.1459 1067.4765 1104.1513 1110.7780 1129.0491 1148.9976 1150.3845 1157.7449 1168.3484 1183.8703 1202.1666 1223.3371 1227.0302 1234.1094 1245.0941 1273.4008 1275.7549 1308.1554 1353.3013 1363.1156 1365.2640 1384.6184 1407.1759 1409.4052 1422.5703 1425.7936 1439.6757 1445.0421 1453.0332 1465.7791 1466.6056 1468.7359 1470.9406 1487.9934 1500.7579 1552.8858 1575.2590 1577.5561 1611.6273 1627.8650 2970.0827 2992.1717 3009.1227 3062.5171 3066.7106 3106.3785 3127.0253 3131.1203 3131.5742 3141.1427 3141.3327 3151.7046 3155.9730 3157.1038 3164.9993 3171.7875 5.7223 5.1820 1.7847 4.9560 6.8437 3.8238 3.5274 3.9128 3.0130 5.2878 4.9933 4.9579 3.9307 2.3223 3.0152 3.2862 1.9416 3.3268 4.2165 5.3188 4.9149 5.7330 3.5695 5.4092 2.8983 3.7515 4.8551 6.2619 5.9761 6.1275 5.5755 3.7811 5.0710 5.0292 3.9236 5.6055 7.1566 7.9088 4.7561 3.2942 1.5595 3.7458 6.2022 2.7928 1.3404 6.0992 3.4239 1.6428 1.9186 1.6531 2.4658 5.9323 7.3147 1.3749 1.4162 1.3477 3.4542 4.7271 2.6499 2.3822 1.2359 1.2578 1.9613 1.4248 1.5500 1.4279 1.2418 1.1804 3.6591 1.9599 1.8384 3.0693 1.7797 1.6801 3.8705 1.7147 3.1642 8.0659 4.4899 6.2907 2.3311 1.9949 4.6849 1.3346 2.0583 1.3833 1.0984 1.1968 1.0552 1.0740 1.1197 2.2917 2.9695 6.9665 7.6677 6.0333 6.4629 6.4385 1.0323 1.0328 1.0594 1.1045 1.1019 1.0991 1.0867 1.1004 1.0869 1.0896 1.1058 1.0912 1.0969 1.0969 1.0923 1.0990 0.0004 0.0014 0.0006 0.0037 0.0102 0.0076 0.0165 0.0279 0.0296 0.0654 0.0813 0.0886 0.0726 0.0506 0.0826 0.1225 0.0822 0.1632 0.2274 0.3165 0.3918 0.5200 0.3455 0.5673 0.3223 0.4889 0.6510 0.8929 0.8745 0.9439 0.9193 0.7350 0.9906 1.1880 0.9316 1.5097 2.0459 2.3474 1.4680 1.0532 0.5302 1.2897 2.2684 1.0861 0.5639 2.6759 1.5380 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