Gaussian 09 GINC-KIMIK2069 CBGUSER 000269954 EM64L-G09RevD.01 17-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 254.17609999999985 0 1 AuxInfo=1/0/N:17,18,7,9,6,10,19,20,16,13,14,15,5,8,11,12,4,2,3,1/E:(18,19)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:37OO1O1NC3CCC3CCC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s6;s1s5;s7;s8s9;s5;s1s11;s11;s12;s14;s13s15;s13;s14;s15;s4s19;s6;s6;s7;s7;s9;s9;s10;s10;s16;s17;s17;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27049.inp" -scrdir="/scratch/" chk=000269954.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 000269954 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 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 2 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 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 (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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 20 8 12 4 4 20 6 8 11 7 21 22 9 23 24 10 10 25 26 27 28 12 13 14 16 17 15 18 16 19 29 30 31 32 33 34 35 20 36 37 1.4103 1.4054 1.2199 1.223 1.4675 1.4858 1.3732 1.4468 1.544 1.1103 1.1083 1.539 1.1058 1.1079 1.4766 1.5437 1.1058 1.108 1.1116 1.1094 1.4235 1.4095 1.4024 1.394 1.4906 1.4052 1.4876 1.4185 1.4676 1.0906 1.1006 1.1001 1.0981 1.1023 1.0999 1.1003 1.3433 1.1033 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 8 2 2 3 6 6 8 5 5 5 7 7 21 6 6 6 9 9 23 1 1 5 7 7 7 10 10 25 8 8 8 9 9 27 5 5 12 1 1 11 11 11 16 12 12 15 14 14 16 13 13 15 13 13 13 30 30 31 14 14 14 33 33 34 15 15 20 4 4 19 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 12 3 20 20 8 11 11 7 21 22 21 22 22 9 23 24 23 24 24 5 10 10 10 25 26 25 26 26 9 27 28 27 28 28 12 13 13 11 14 14 16 17 17 15 18 18 16 19 19 15 29 29 30 31 32 31 32 32 33 34 35 34 35 35 20 36 36 19 37 37 104.3491 124.743 116.817 118.44 121.7297 131.5132 106.7529 110.2792 109.515 110.7518 110.1889 109.8209 106.2083 112.8065 109.5107 109.1823 109.5863 109.3608 106.1766 112.4563 118.8078 128.7347 112.2988 109.8408 109.4615 109.472 109.282 106.3049 108.121 110.0669 111.4036 110.7172 110.8045 105.7428 105.5139 135.9482 118.5379 110.9276 124.2432 124.8291 117.6712 120.9413 121.3869 115.0823 120.9696 123.9444 121.288 119.3105 119.397 122.5876 119.1274 118.2805 110.9072 111.301 112.8717 107.2844 107.1231 107.0695 111.7204 111.8539 111.7587 106.7925 106.7357 107.6775 123.629 115.9892 120.381 121.3979 113.7826 124.8172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D91 D92 D93 D94 D95 D96 D97 D98 D99 12 12 8 8 2 2 3 3 8 8 8 11 11 11 6 6 11 11 6 6 8 8 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 1 1 1 5 5 5 7 7 7 25 25 25 26 26 26 5 5 13 13 5 5 12 12 1 1 11 11 11 11 17 17 11 11 11 16 16 16 12 12 18 18 12 12 12 15 15 15 14 14 19 19 14 14 16 16 15 15 36 36 1 1 1 1 4 4 4 4 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 8 8 12 12 20 20 20 20 6 6 6 6 6 6 8 8 8 8 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 5 10 11 14 19 37 19 37 7 21 22 7 21 22 1 10 1 10 12 13 12 13 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 1 14 1 14 16 17 16 17 15 18 15 18 15 29 15 29 30 31 32 30 31 32 16 19 16 19 33 34 35 33 34 35 13 29 13 29 20 36 20 36 4 37 4 37 0.1158 179.7388 -0.0328 179.8388 -178.8326 1.6946 1.2188 -178.2541 -15.6283 105.7914 -137.4023 165.2216 -73.3588 43.4475 -179.4865 0.937 -0.1511 -179.7275 179.3665 -0.5348 0.1214 -179.7799 44.419 166.7496 -77.3879 -76.5992 45.7313 161.5939 166.7427 -70.9267 44.9358 -60.6665 177.2604 60.8976 177.0454 54.9722 -61.3906 61.0396 -61.0335 -177.3964 166.2313 -72.7164 44.2479 -14.2154 106.8368 -136.1989 42.1972 -78.4503 164.5482 164.4797 43.8322 -73.1692 -79.4694 159.8831 42.8817 -0.054 -179.9247 179.8679 -0.0028 -179.637 0.0972 0.4713 -179.7945 179.633 0.3095 -0.513 -179.8365 -0.4205 -179.6297 179.8465 0.6374 -67.8006 51.5612 171.9865 111.9237 -128.7145 -8.2893 0.5641 179.7908 179.8649 -0.9084 1.8949 121.5536 -117.6261 -177.3665 -57.7078 63.1124 -0.1196 179.0959 -179.3456 -0.1302 141.3504 -38.3158 -39.4081 140.9256 179.7227 -0.8649 -0.6251 178.7874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 222 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 10259 LenP2D= 33102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.32D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00343 0.00522 0.00568 0.00780 0.00802 0.00897 0.01315 0.01361 0.01537 0.01571 0.01633 0.01691 0.01774 0.01853 0.01930 0.01981 0.01999 0.02059 0.02234 0.02716 0.02759 0.02915 0.03263 0.04156 0.04464 0.04816 0.05235 0.05860 0.05965 0.07205 0.07212 0.07256 0.07332 0.07443 0.08109 0.08183 0.08965 0.09122 0.09156 0.10443 0.11261 0.12182 0.13942 0.15504 0.15995 0.16000 0.16000 0.16001 0.16034 0.16064 0.16088 0.18496 0.19596 0.20125 0.21906 0.23216 0.24217 0.24382 0.24781 0.24995 0.25000 0.25010 0.25042 0.25049 0.25226 0.27213 0.27468 0.27660 0.27858 0.32261 0.32421 0.32566 0.32667 0.32780 0.32815 0.32835 0.33050 0.33053 0.33263 0.33413 0.33477 0.33532 0.33625 0.33647 0.33680 0.33760 0.33891 0.34036 0.34333 0.34465 0.34882 0.36316 0.36492 0.37610 0.41555 0.41887 0.42912 0.43277 0.44407 0.45127 0.46314 0.47269 0.56086 0.71267 0.94228 RFO step: Lambda=-1.97577176D-07. 1 2 0.00067859 0.00000073 0.00000072 0.00000019 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 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 A70 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 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.67461 2.67916 2.45819 2.45312 2.74474 2.86108 2.61922 2.74933 2.93613 2.09652 2.08962 2.93070 2.08994 2.09449 2.82217 2.93906 2.08872 2.09323 2.09612 2.09105 2.69944 2.70326 2.64633 2.65280 2.86606 2.71498 2.86585 2.71896 2.75354 2.07048 2.09131 2.08883 2.08442 2.08021 2.08869 2.08903 2.58633 2.07324 2.05986 1.83977 2.16050 2.02920 2.09348 2.11492 2.30819 1.86006 1.92603 1.91817 1.93500 1.91293 1.91590 1.85451 1.95757 1.91067 1.90676 1.91679 1.90249 1.86731 1.95171 2.09143 2.24005 1.95007 1.92190 1.90595 1.90903 1.90610 1.86893 1.89208 1.92284 1.93032 1.92650 1.93505 1.85732 1.85692 2.35884 2.06742 1.91631 2.16456 2.20231 2.03779 2.12902 2.11636 2.00336 2.11076 2.16907 2.09429 2.06973 2.11916 2.16120 2.05622 2.06577 1.94394 1.94873 1.93915 1.86962 1.87686 1.88206 1.92700 1.94813 1.94718 1.88293 1.88259 1.87319 2.21949 2.05713 2.00657 2.10230 1.95788 2.22300 0.00258 -3.13642 0.00024 3.13885 3.14082 -0.00199 -0.00007 3.14030 -0.27108 1.84059 -2.39761 2.87639 -1.29513 0.74986 -3.14133 -0.00260 -0.00428 3.13445 3.14055 -0.00268 0.00421 -3.13902 0.79826 2.93050 -1.31317 -1.31653 0.81571 2.85523 2.93604 -1.21491 0.82461 -1.09228 3.06574 1.01827 3.06215 0.93698 -1.11049 1.02160 -1.10356 3.13215 2.89602 -1.27738 0.77109 -0.24251 1.86727 -2.36744 0.75768 -1.34984 2.87970 2.89024 0.78273 -1.27092 -1.35278 2.82289 0.76924 -0.00275 -3.14129 3.14016 0.00162 3.13960 -0.00920 -0.00378 3.13060 -3.13763 0.00164 0.00049 3.13976 0.00416 -3.13883 -3.13028 0.00992 -1.15866 0.93066 3.03251 1.97540 -2.21847 -0.11661 -0.00031 3.14006 -3.13949 0.00087 0.01399 2.10829 -2.07924 -3.13015 -1.03585 1.05980 -0.00211 3.14088 3.14074 0.00055 -3.13994 0.00155 0.00041 -3.14129 3.14149 0.00132 -0.00001 -3.14017 0.00005 0.00000 0.00004 0.00016 -0.00002 -0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00004 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00003 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00007 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00007 -0.00007 0.00014 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00004 -0.00003 -0.00002 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 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00005 -0.00001 0.00005 0.00009 0.00022 0.00006 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00004 0.00005 0.00002 0.00006 -0.00001 0.00007 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00004 -0.00002 -0.00003 -0.00005 -0.00001 0.00006 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00006 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00003 0.00000 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0.00012 0.00012 0.00017 0.00016 0.00000 -0.00001 -0.00036 -0.00031 -0.00040 -0.00018 -0.00013 -0.00023 -0.00008 -0.00020 -0.00007 -0.00020 -0.00029 -0.00049 -0.00030 -0.00050 -0.00031 -0.00021 -0.00012 -0.00002 0.00013 -0.00001 -0.00003 0.00011 0.00010 0.00000 -0.00006 0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00003 -0.00003 0.00000 -0.00006 -0.00008 0.00002 0.00006 0.00004 0.00000 0.00007 -0.00007 -0.00009 -0.00001 -0.00005 -0.00002 -0.00005 -0.00005 -0.00001 -0.00006 -0.00007 0.00001 0.00001 0.00000 0.00032 -0.00015 -0.00017 -0.00002 0.00000 0.00003 -0.00002 -0.00008 0.00000 0.00002 0.00000 0.00008 0.00000 0.00001 -0.00001 -0.00005 0.00000 0.00005 -0.00004 -0.00003 0.00008 0.00000 -0.00002 -0.00002 0.00002 -0.00003 0.00005 -0.00006 0.00003 -0.00002 0.00002 -0.00004 0.00008 0.00001 -0.00007 0.00005 0.00000 0.00004 -0.00005 -0.00001 0.00011 -0.00010 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00002 -0.00003 -0.00003 0.00005 -0.00002 -0.00005 -0.00007 0.00002 0.00007 0.00005 -0.00006 -0.00014 -0.00001 0.00005 0.00010 0.00009 0.00005 0.00004 -0.00009 -0.00037 -0.00050 0.00088 0.00028 0.00025 -0.00037 -0.00004 0.00047 0.00098 -0.00012 0.00040 -0.00005 -0.00009 -0.00004 0.00011 0.00007 0.00012 0.00005 0.00008 -0.00008 -0.00005 -0.00030 -0.00013 -0.00015 0.00002 0.00003 -0.00003 0.00003 0.00013 0.00007 0.00013 0.00001 -0.00004 0.00002 -0.00003 -0.00004 -0.00008 -0.00001 -0.00002 -0.00006 -0.00004 -0.00005 -0.00009 -0.00003 -0.00002 0.00008 -0.00006 -0.00006 0.00005 0.00002 0.00001 -0.00008 0.00001 0.00000 -0.00009 0.00006 0.00005 -0.00003 0.00033 -0.00001 0.00020 -0.00015 -0.00022 0.00002 -0.00004 0.00021 -0.00006 -0.00017 0.00033 0.00022 0.00002 0.00001 -0.00023 -0.00024 0.00080 0.00079 0.00077 0.00106 0.00105 0.00103 -0.00034 0.00012 -0.00022 0.00024 -0.00220 -0.00228 -0.00227 -0.00233 -0.00240 -0.00240 0.00018 0.00019 -0.00029 -0.00028 0.00048 0.00099 0.00095 0.00146 0.00058 -0.00003 0.00008 -0.00052 0.00018 -0.00002 0.00002 0.00021 0.00032 0.00006 -0.00006 0.00003 0.00004 -0.00002 -0.00001 0.00005 -0.00002 -0.00004 0.00004 0.00004 -0.00001 -0.00003 -0.00004 0.00000 -0.00008 -0.00008 0.00000 0.00010 0.00009 0.00002 0.00013 -0.00008 -0.00002 0.00000 -0.00005 -0.00001 -0.00005 -0.00006 0.00000 -0.00005 -0.00010 -0.00003 -0.00001 -0.00003 0.00027 -0.00016 -0.00012 -0.00002 -0.00001 0.00003 -0.00003 -0.00009 0.00000 0.00002 0.00000 0.00010 -0.00001 -0.00002 -0.00002 -0.00006 0.00000 0.00011 -0.00004 -0.00004 0.00008 0.00001 -0.00004 -0.00002 -0.00001 -0.00003 0.00010 -0.00007 0.00004 -0.00007 0.00004 -0.00006 0.00012 0.00001 -0.00011 0.00011 0.00004 0.00002 -0.00006 -0.00004 0.00018 -0.00014 -0.00001 0.00003 -0.00002 0.00006 -0.00002 -0.00004 -0.00005 -0.00003 0.00008 -0.00002 -0.00006 -0.00015 0.00004 0.00011 0.00010 -0.00009 -0.00020 -0.00004 0.00013 0.00016 0.00006 -0.00009 0.00014 -0.00004 -0.00043 -0.00067 0.00110 0.00030 0.00029 -0.00037 -0.00011 0.00029 0.00072 0.00003 0.00045 -0.00007 -0.00012 -0.00005 0.00018 0.00012 0.00019 0.00008 0.00009 -0.00011 -0.00010 -0.00035 -0.00021 -0.00013 0.00001 0.00003 -0.00006 0.00005 0.00015 0.00006 0.00017 0.00002 -0.00008 0.00004 -0.00004 0.00000 -0.00009 0.00003 0.00007 -0.00001 -0.00007 -0.00004 -0.00012 -0.00005 -0.00003 0.00011 -0.00006 -0.00004 0.00010 0.00003 0.00000 -0.00014 -0.00002 -0.00005 -0.00019 0.00007 0.00005 -0.00010 0.00032 0.00004 0.00021 -0.00007 -0.00016 0.00011 -0.00001 0.00026 -0.00015 -0.00011 0.00016 0.00020 -0.00001 0.00011 -0.00028 -0.00016 0.00089 0.00088 0.00086 0.00118 0.00117 0.00115 -0.00017 0.00028 -0.00022 0.00023 -0.00256 -0.00259 -0.00267 -0.00251 -0.00254 -0.00262 0.00011 -0.00002 -0.00036 -0.00048 0.00019 0.00050 0.00065 0.00096 0.00026 -0.00024 -0.00004 -0.00054 2.67478 2.67914 2.45821 2.45332 2.74505 2.86114 2.61916 2.74936 2.93617 2.09650 2.08961 2.93075 2.08992 2.09445 2.82221 2.93910 2.08871 2.09320 2.09607 2.09104 2.69936 2.70317 2.64633 2.65289 2.86615 2.71499 2.86598 2.71888 2.75352 2.07048 2.09126 2.08881 2.08437 2.08015 2.08869 2.08898 2.58623 2.07322 2.05985 1.83974 2.16078 2.02905 2.09336 2.11490 2.30819 1.86009 1.92601 1.91808 1.93500 1.91295 1.91590 1.85461 1.95756 1.91064 1.90674 1.91673 1.90250 1.86742 1.95166 2.09139 2.24013 1.95008 1.92186 1.90593 1.90902 1.90607 1.86903 1.89201 1.92287 1.93026 1.92654 1.93499 1.85744 1.85693 2.35873 2.06753 1.91635 2.16458 2.20225 2.03775 2.12920 2.11621 2.00334 2.11079 2.16905 2.09434 2.06971 2.11913 2.16115 2.05619 2.06585 1.94393 1.94867 1.93900 1.86966 1.87696 1.88216 1.92692 1.94793 1.94714 1.88306 1.88274 1.87325 2.21940 2.05726 2.00652 2.10188 1.95721 2.22410 0.00288 -3.13614 -0.00014 3.13874 3.14112 -0.00127 -0.00005 3.14075 -0.27115 1.84046 -2.39766 2.87657 -1.29500 0.75006 -3.14125 -0.00251 -0.00439 3.13435 3.14021 -0.00289 0.00408 -3.13901 0.79829 2.93044 -1.31311 -1.31638 0.81577 2.85540 2.93605 -1.21498 0.82465 -1.09232 3.06573 1.01818 3.06218 0.93705 -1.11050 1.02153 -1.10360 3.13203 2.89597 -1.27741 0.77120 -0.24257 1.86724 -2.36734 0.75770 -1.34983 2.87956 2.89022 0.78268 -1.27111 -1.35271 2.82294 0.76915 -0.00243 -3.14124 3.14036 0.00155 3.13944 -0.00909 -0.00379 3.13087 -3.13779 0.00153 0.00065 3.13996 0.00415 -3.13872 -3.13057 0.00976 -1.15777 0.93153 3.03337 1.97658 -2.21730 -0.11546 -0.00047 3.14034 -3.13971 0.00110 0.01143 2.10570 -2.08192 -3.13266 -1.03839 1.05718 -0.00201 3.14086 3.14039 0.00007 -3.13975 0.00206 0.00105 -3.14033 -3.14143 0.00109 -0.00005 -3.14071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000021 0.005045 0.000679 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.693378e-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 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 20 8 12 4 4 20 6 8 11 7 21 22 9 23 24 10 10 25 26 27 28 12 13 14 16 17 15 18 16 19 29 30 31 32 33 34 35 20 36 37 1.4153 1.4177 1.3008 1.2981 1.4525 1.514 1.386 1.4549 1.5537 1.1094 1.1058 1.5509 1.1059 1.1084 1.4934 1.5553 1.1053 1.1077 1.1092 1.1065 1.4285 1.4305 1.4004 1.4038 1.5167 1.4367 1.5165 1.4388 1.4571 1.0957 1.1067 1.1054 1.103 1.1008 1.1053 1.1055 1.3686 1.0971 1.09 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A70 8 2 2 3 6 6 8 5 5 5 7 7 21 6 6 6 9 9 23 1 1 5 7 7 7 10 10 25 8 8 8 9 9 27 5 5 12 1 1 11 11 11 16 12 12 15 14 14 16 13 13 15 13 13 13 30 30 31 14 14 14 33 33 34 15 15 20 4 4 19 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 12 3 20 20 8 11 11 7 21 22 21 22 22 9 23 24 23 24 24 5 10 10 10 25 26 25 26 26 9 27 28 27 28 28 12 13 13 11 14 14 16 17 17 15 18 18 16 19 19 15 29 29 30 31 32 31 32 32 33 34 35 34 35 35 20 36 36 19 37 37 105.4108 123.7876 116.2649 119.9476 121.1759 132.2498 106.5736 110.3535 109.903 110.8672 109.6027 109.7729 106.2557 112.1608 109.4731 109.2495 109.8239 109.0048 106.9891 111.8245 119.8302 128.3451 111.7307 110.1169 109.2028 109.3795 109.2118 107.0818 108.4082 110.1704 110.5993 110.3801 110.8704 106.4166 106.3937 135.1515 118.4547 109.7968 124.0202 126.1828 116.7569 121.9836 121.2582 114.7838 120.9377 124.2784 119.9939 118.5869 121.4191 123.8275 117.8126 118.3599 111.3798 111.6542 111.1051 107.1216 107.5359 107.8341 110.4091 111.6196 111.565 107.8839 107.8642 107.3258 127.1675 117.8648 114.9678 120.4531 112.178 127.3688 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001 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 D91 D92 D93 D94 D95 D96 D97 D98 12 12 8 8 2 2 3 3 8 8 8 11 11 11 6 6 11 11 6 6 8 8 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 1 1 1 5 5 5 7 7 7 25 25 25 26 26 26 5 5 13 13 5 5 12 12 1 1 11 11 11 11 17 17 11 11 11 16 16 16 12 12 18 18 12 12 12 15 15 15 14 14 19 19 14 14 16 16 15 15 36 1 1 1 1 4 4 4 4 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 8 8 12 12 20 20 20 20 6 6 6 6 6 6 8 8 8 8 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 5 10 11 14 19 37 19 37 7 21 22 7 21 22 1 10 1 10 12 13 12 13 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 1 14 1 14 16 17 16 17 15 18 15 18 15 29 15 29 30 31 32 30 31 32 16 19 16 19 33 34 35 33 34 35 13 29 13 29 20 36 20 36 4 37 4 0.1479 -179.7039 0.0135 179.8429 179.956 -0.1141 -0.0041 179.9258 -15.5318 105.4578 -137.3729 164.8052 -74.2052 42.9641 -179.985 -0.149 -0.2453 179.5907 179.9404 -0.1537 0.2412 -179.8528 45.7369 167.9054 -75.2388 -75.4316 46.737 163.5927 168.2225 -69.609 47.2468 -62.5832 175.6538 58.3424 175.4481 53.6851 -63.6263 58.5335 -63.2296 179.459 165.9299 -73.1886 44.1804 -13.8946 106.9869 -135.6441 43.4117 -77.3399 164.9947 165.5988 44.8472 -72.8181 -77.5087 161.7397 44.0744 -0.1576 -179.9824 179.9178 0.093 179.8859 -0.5272 -0.2167 179.3702 -179.7732 0.0939 0.028 179.895 0.2383 -179.8415 -179.3518 0.5684 -66.3862 53.3226 173.7501 113.1823 -127.1089 -6.6814 -0.0176 179.912 -179.8796 0.05 0.8018 120.7962 -119.1319 -179.3443 -59.3499 60.722 -0.1211 179.959 179.9513 0.0315 -179.9053 0.0891 0.0233 -179.9824 -180.0058 0.0759 -0.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.17609999999985 AuxInfo=1/0/N:17,18,7,9,6,10,19,20,16,13,14,15,5,8,11,12,4,2,3,1/E:(18,19)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:37OO1O1NC3CCC3CCC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s6;s1s5;s7;s8s9;s5;s1s11;s11;s12;s14;s13s15;s13;s14;s15;s4s19;s6;s6;s7;s7;s9;s9;s10;s10;s16;s17;s17;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.319351 0.000000 7.504815 2.164343 0.000000 7.337392 1.219925 1.222974 0.000000 2.313924 8.800912 8.429596 7.992099 0.000000 3.720723 9.877695 9.683951 9.157992 1.485784 0.000000 4.179176 11.162802 10.895957 10.415779 2.486311 1.544008 0.000000 1.410313 9.238500 8.618042 8.331321 1.373220 2.497866 2.779998 0.000000 3.761861 11.567077 11.016535 10.698165 2.860515 2.568037 1.539044 2.445645 0.000000 2.485182 10.653482 9.963301 9.729719 2.569712 3.080615 2.560209 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13237 0.85925 0.95337 0.90564 0.99529 1.18684 1.24479 0.18343 0.34469 0.45242 1.13260 0.85895 0.98126 0.91265 1.21461 1.07956 1.05563 0.33649 0.30755 0.32039 1.13259 0.85896 0.98001 0.90985 1.33542 0.99343 1.02432 0.42004 0.25578 0.29783 1.15951 0.83061 0.90687 0.53177 1.03211 0.97534 0.97776 0.17231 0.12088 0.18060 1.17423 0.81378 0.74329 0.39169 0.90630 0.91141 0.82650 -0.10748 -0.06199 0.24055 1.17421 0.81420 0.72077 0.64596 0.86888 0.90223 0.92203 0.07363 0.17054 0.20398 1.17428 0.81425 0.72118 0.63701 0.88213 0.87579 0.90399 0.14679 0.09602 0.18052 1.17441 0.81377 0.76554 0.39263 0.80626 0.89388 0.83646 -0.09803 0.03197 0.21821 1.17428 0.81428 0.72246 0.62747 0.88877 0.86081 0.91177 0.16673 0.05869 0.18943 1.17420 0.81422 0.72174 0.64681 0.86323 0.90817 0.93151 0.08012 0.15202 0.21695 1.17425 0.81372 0.74777 0.46843 0.91791 0.92010 0.81032 -0.04802 -0.03174 0.22556 1.17434 0.81364 0.76275 0.37295 0.87671 0.83764 0.85271 0.01926 0.13159 0.21256 1.17431 0.81381 0.75304 0.38191 0.92668 0.90903 0.77647 -0.16967 -0.18017 0.19922 1.17429 0.81379 0.74996 0.40955 0.91172 0.92161 0.78523 -0.03566 -0.12450 0.21486 1.17428 0.81385 0.74945 0.44024 0.89742 0.92695 0.80975 -0.14794 -0.24421 0.20817 1.17433 0.81388 0.74702 0.57842 0.93097 0.92088 0.78422 0.24602 0.23366 0.26091 1.17414 0.81426 0.72272 0.73147 0.93849 0.88773 0.92734 0.25842 0.16835 0.22844 1.17412 0.81429 0.72147 0.72269 0.94573 0.88336 0.93028 0.26413 0.16256 0.21640 1.17441 0.81388 0.76063 0.54484 0.93150 0.87003 0.80375 0.05255 0.13645 0.16602 1.17439 0.81404 0.76510 0.49449 0.78563 0.91587 0.89575 0.01701 0.18253 0.20507 0.51167 0.26358 0.51298 0.26006 0.51468 0.27135 0.51315 0.27293 0.51472 0.26779 0.51319 0.27038 0.50863 0.25749 0.50814 0.25244 0.51881 0.22862 0.51079 0.25692 0.51219 0.25381 0.51337 0.24587 0.50912 0.22210 0.50886 0.24549 0.50963 0.25396 0.50456 0.22955 0.50737 0.21001 8.5634 -0.7584 -0.0320 8.5970 -147.1288 -110.1753 -118.1024 -1.9176 -1.7239 -0.6808 -21.9933 14.9602 7.0331 -1.9176 -1.7239 -0.6808 383.0203 5.5931 -1.2774 0.0968 21.1683 6.5965 -4.3022 7.3622 1.2418 8.0894 -10400.0348 -1496.0478 -226.4282 -137.2401 -56.4742 -105.4145 -43.0359 24.4798 -42.5777 -1673.9474 -1467.8836 -288.5688 -94.3244 1.3624 -42.8389 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 0 254.17609999999985 AuxInfo=1/0/N:17,18,7,9,6,10,19,20,16,13,14,15,5,8,11,12,4,2,3,1/E:(18,19)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:37OO1O1NC3CCC3CCC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s6;s1s5;s7;s8s9;s5;s1s11;s11;s12;s14;s13s15;s13;s14;s15;s4s19;s6;s6;s7;s7;s9;s9;s10;s10;s16;s17;s17;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.549116 0.000000 7.469995 2.292472 0.000000 7.411497 1.300818 1.298133 0.000000 2.320098 9.001836 8.487373 8.077474 0.000000 3.751864 10.094235 9.799608 9.274836 1.514019 0.000000 4.210567 11.450288 10.982565 10.561767 2.518476 1.553735 0.000000 1.415341 9.475449 8.628431 8.423290 1.386030 2.527046 2.807691 0.000000 3.798532 11.790607 11.061529 10.795801 2.887188 2.576258 1.550859 2.473095 0.000000 2.517214 10.928394 9.972738 9.845294 2.592253 3.098795 2.571023 1.493429 1.555286 0.000000 2.328604 7.547081 7.095031 6.635214 1.454882 2.714958 3.937847 2.277754 4.301682 3.744641 0.000000 1.417748 7.253808 6.386527 6.175426 2.308759 3.804887 4.717170 2.253810 4.683958 3.676140 1.428481 0.000000 3.664143 6.626933 6.578510 5.890439 2.667221 3.488838 4.924766 3.697006 5.531341 5.141278 1.430501 2.456450 0.000000 2.488503 6.078734 5.024383 4.923945 3.672532 5.136115 6.110467 3.608192 6.057518 4.958133 2.522608 1.400376 2.939557 0.000000 3.736906 4.869630 4.247256 3.838532 4.263832 5.552596 6.762882 4.607413 6.961826 6.059934 2.849983 2.389969 2.507918 1.436703 0.000000 4.150078 5.243545 5.209187 4.487014 3.843030 4.850950 6.234836 4.604237 6.706016 6.096549 2.413531 2.743124 1.403799 2.490192 1.438811 0.000000 4.904286 7.343766 7.685874 6.824559 3.275694 3.433179 4.951770 4.576611 5.875579 5.866165 2.577774 3.867472 1.516654 4.456005 3.893481 2.545669 0.000000 2.975905 6.403254 4.837449 5.131271 4.810285 6.321635 7.079910 4.353046 6.766358 5.447756 3.893798 2.538622 4.454939 1.516544 2.611190 3.912427 5.971550 0.000000 4.969573 3.593502 2.794697 2.449038 5.716999 7.006173 8.215199 5.981093 8.374536 7.396538 4.307009 3.729681 3.832230 2.488106 1.457111 2.525696 5.068349 2.988174 0.000000 6.233503 2.339642 2.382699 1.452452 6.692090 7.847081 9.162512 7.135827 9.460223 8.590829 5.240558 4.918332 4.440902 3.789728 2.530996 3.037108 5.388558 4.347482 1.368627 0.000000 4.310296 10.253547 10.060761 9.485995 2.160259 1.109429 2.191245 3.156234 2.950403 3.681786 3.142100 4.277953 3.717353 5.546454 5.860043 5.069955 3.470503 6.764944 7.286275 8.056001 0.000000 4.428449 9.959394 9.860838 9.233742 2.169721 1.105778 2.190724 3.342110 3.519402 4.013247 2.988054 4.241624 3.393162 5.465944 5.665343 4.775105 2.989932 6.758179 7.083161 7.791377 1.772114 0.000000 5.279075 12.275696 11.926753 11.443282 3.463274 2.186981 1.105948 3.869378 2.188975 3.524962 4.835692 5.731928 5.668344 7.119446 7.684540 7.033367 5.441574 8.137048 9.141370 10.021865 2.439487 2.586081 0.000000 4.349499 11.561137 11.057945 10.663172 2.886970 2.185870 1.108355 3.057211 2.180167 2.791624 4.194251 4.881702 5.176018 6.230442 6.905146 6.428963 5.251540 7.145098 8.329062 9.286047 3.087986 2.440956 1.779858 0.000000 4.662177 12.836160 12.044407 11.820858 3.944216 3.530136 2.192257 3.418597 1.105304 2.186656 5.360063 5.668778 6.599290 7.022264 7.988309 7.771700 6.906821 7.620505 9.387248 10.500650 3.900112 4.357830 2.489704 2.539411 0.000000 4.091009 11.825730 11.138387 10.852812 3.143329 2.800211 2.182248 2.860000 1.107692 2.186251 4.464400 4.883404 5.618229 6.218669 7.069431 6.781624 5.915624 6.949220 8.466066 9.520154 2.746840 3.847113 2.540675 3.092813 1.779872 0.000000 2.916881 11.293234 10.262695 10.189002 3.226705 3.707474 2.971377 2.145480 2.202461 1.109218 4.294094 4.118600 5.675592 5.318353 6.465458 6.575706 6.423091 5.679912 7.755556 8.971858 4.480156 4.436419 3.917212 2.768398 2.441192 3.091748 0.000000 2.729049 11.197113 10.085304 10.064732 3.374414 3.995335 3.520083 2.148852 2.206705 1.106534 4.350578 4.026007 5.760409 5.167741 6.380365 6.587497 6.601741 5.419724 7.632455 8.881794 4.385105 4.986652 4.364444 3.851165 2.623802 2.442074 1.774415 0.000000 5.245270 4.635947 5.066944 4.120404 4.779122 5.613688 7.064206 5.648899 7.650486 7.135310 3.405139 3.838628 2.146246 3.470750 2.183635 1.095650 2.721782 4.790068 2.733147 2.708859 5.748093 5.394892 7.780766 7.260127 8.721823 7.693990 7.617645 7.650284 0.000000 5.166547 7.963053 8.307214 7.456393 3.372507 3.283997 4.663321 4.689934 5.798158 5.870202 2.950091 4.267589 2.179155 4.967007 4.511709 3.238871 1.106675 6.452753 5.699699 6.035194 3.554128 2.533350 5.103733 4.776595 6.747672 6.007698 6.278937 6.739341 3.427001 0.000000 5.078078 8.126431 8.437814 7.601340 3.209002 3.055905 4.586810 4.545983 5.479666 5.699605 2.869310 4.223625 2.181580 4.982056 4.579820 3.319839 1.105360 6.467177 5.801725 6.171302 2.764514 2.760807 4.930053 5.093115 6.506176 5.354591 6.390261 6.387489 3.555132 1.779555 0.000000 5.798435 6.772150 7.424770 6.429632 4.344892 4.516936 6.036821 5.607709 6.965250 6.936248 3.485764 4.628044 2.172939 4.950580 4.088929 2.650949 1.103025 6.450688 5.019768 5.054276 4.464848 4.024021 6.475097 6.328132 8.000829 6.959561 7.493858 7.634817 2.363154 1.782411 1.784740 0.000000 2.489143 7.503750 5.891029 6.229758 4.656512 6.155415 6.691772 3.901427 6.188856 4.765575 4.054014 2.625876 4.917790 2.162403 3.502151 4.651201 6.408388 1.100801 4.067088 5.432571 6.646490 6.712389 7.766836 6.737562 6.948692 6.413371 4.930418 4.616772 5.623933 6.815240 6.801461 7.031032 0.000000 3.745548 6.130982 4.435472 4.854839 5.520483 7.013088 7.746883 5.096156 7.525554 6.167372 4.557235 3.278966 4.984780 2.180998 2.947958 4.297100 6.474744 1.105290 2.983211 4.250313 7.555796 7.333531 8.823180 7.677148 8.339295 7.818643 6.237648 6.214030 5.061487 6.854094 7.107431 6.882023 1.783452 0.000000 3.727261 6.151446 4.459764 4.876208 5.506532 6.998406 7.816628 5.076859 7.416639 6.142662 4.548233 3.269015 4.982405 2.180453 2.955770 4.300549 6.475809 1.105467 3.000908 4.268032 7.301141 7.489746 8.839450 7.994169 8.289074 7.457951 6.490594 5.976341 5.067922 7.095899 6.898185 6.857130 1.783372 1.780863 0.000000 5.097542 3.868636 2.373551 2.580756 6.247791 7.635672 8.727566 6.280956 8.726928 7.604130 4.923822 4.059499 4.699767 2.673295 2.195717 3.496876 6.034668 2.560792 1.097113 2.084327 7.958376 7.808549 9.707921 8.811974 9.692108 8.836670 7.903052 7.721577 3.819688 6.638121 6.728929 6.069560 3.654618 2.369770 2.394265 0.000000 6.640789 2.444620 3.296172 2.119688 6.725281 7.720047 9.120930 7.366759 9.570428 8.853611 5.280142 5.252225 4.233047 4.331893 2.925419 2.891419 4.900741 5.151858 2.207317 1.090033 7.867303 7.548507 9.900206 9.268168 10.633384 9.608095 9.274570 9.234678 2.192148 5.547807 5.700183 4.377812 6.199071 5.133313 5.147480 3.111190 0.000000 0.9094413 0.1443736 0.1254557 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= 221 221 221 221 221 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 10213 LenP2D= 32863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.35D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 221 221 222 222 222 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -898.605152042405 -898.772395480540 -0.167243438135 -898.994567845744 -0.222172365204 -898.284152527725 0.710415318019 -898.993226790416 -0.709074262691 -899.051073334185 -0.057846543769 -899.065885153906 -0.014811819721 -899.070210959358 -0.004325805452 -899.070466124948 -0.000255165590 -899.070474588971 -0.000008464023 -899.070464347699 0.000010241272 -899.070462244450 0.000002103249 -899.070464821267 -0.000002576816 -899.070464828723 -0.000000007456 -899.070464996750 -0.000000168027 -899.070465006736 -0.000000009986 -899.070465007104 -0.000000000367 -899.070465007117 -0.000000000014 -899.070465007134 -0.000000000016 -899.070465007 19 8.958098761846e+02 -5.045702606205e+03 1.775849653681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.36911854e+00 -2.98369616e-01 -1.25875958e-02 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 8 8 8 7 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 1 -0.001722085 -0.000126188 -0.000506134 -0.059671555 -0.063136621 -0.053325966 -0.026934131 0.073503368 0.057280910 0.076222538 -0.008483408 -0.001650985 -0.006109666 0.000331704 0.000730896 0.006662537 -0.011462105 -0.000274808 0.005272072 -0.004601836 -0.003781826 0.001615534 0.007154285 0.000354677 0.007297131 0.002234436 0.003527575 0.005855443 0.008046990 -0.002099888 0.001470481 0.013232258 0.000237841 -0.012452547 -0.001189875 0.000565460 -0.000802658 -0.004412470 0.000143808 0.017660457 0.002687985 0.002090270 -0.014471160 -0.006182004 0.001126937 -0.002159796 -0.003329183 -0.003051733 0.004362806 -0.012120180 0.000414467 -0.000805399 0.016197391 -0.001049432 0.013410142 0.014305944 0.009974543 -0.002782037 -0.013224236 -0.007639600 0.001309400 -0.000682548 -0.000665293 0.001282284 0.000475294 0.001264557 0.000416384 -0.000274043 0.000313799 -0.000761225 0.000981319 -0.000402659 0.000084674 -0.000038787 -0.000216443 -0.000912756 -0.000541099 0.000085939 0.000465539 -0.000716345 0.000712213 -0.000759256 -0.001632761 -0.000586946 -0.001513316 -0.002969560 0.001337430 0.002418713 -0.001970735 -0.003227437 0.003116547 -0.001366222 0.001581150 -0.003736835 -0.000780928 0.000345181 0.000889202 -0.001563700 0.000302782 -0.003671505 0.000421833 -0.001455389 -0.003463640 0.000986767 0.003012524 -0.004505970 -0.001545703 -0.005825831 -0.002576350 0.001790963 0.000357413 0.076222538 0.016018975 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -899.092502188702 -899.092537643210 -0.000035454508 -899.092536977794 0.000000665416 -899.092538019856 -0.000001042063 -899.092538079489 -0.000000059633 -899.092538103719 -0.000000024229 -899.092538111431 -0.000000007712 -899.092538111534 -0.000000000103 -899.092538111579 -0.000000000045 -899.092538111583 -0.000000000004 -899.092538112 10 8.948025494538e+02 -5.009459181445e+03 1.758344159428e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 -18.836279 -18.777092 -18.776252 -14.188499 -9.974799 -9.971663 -9.953234 -9.941737 -9.939016 -9.936712 -9.935395 -9.933011 -9.927124 -9.926078 -9.921302 -9.919184 -9.916896 -9.913968 -9.907628 -9.905160 -1.082956 -1.024970 -0.927239 -0.808182 -0.784493 -0.765823 -0.739939 -0.720641 -0.695564 -0.687689 -0.668264 -0.636450 -0.612683 -0.590814 -0.576049 -0.554699 -0.528844 -0.514617 -0.493563 -0.473603 -0.466667 -0.457193 -0.445396 -0.440825 -0.426605 -0.417085 -0.411137 -0.406835 -0.405197 -0.389764 -0.384474 -0.381898 -0.380597 -0.377756 -0.374874 -0.360206 -0.349644 -0.347987 -0.339308 -0.328803 -0.325094 -0.316622 -0.307401 -0.305278 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211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 -18.83628 -18.77709 -18.77625 -14.18850 -9.97480 -9.97166 -9.95323 -9.94174 -9.93902 -9.93671 -9.93540 -9.93301 -9.92712 -9.92608 -9.92130 -9.91918 -9.91690 -9.91397 -9.90763 -9.90516 -1.08296 -1.02497 -0.92724 -0.80818 -0.78449 -0.76582 -0.73994 -0.72064 -0.69556 -0.68769 -0.66826 -0.63645 -0.61268 -0.59081 -0.57605 -0.55470 -0.52884 -0.51462 -0.49356 -0.47360 -0.46667 -0.45719 -0.44540 -0.44082 -0.42661 -0.41709 -0.41114 -0.40684 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5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13238 0.85925 0.95361 0.90804 0.98789 1.18771 1.24357 0.18623 0.35278 0.45443 1.13277 0.85884 0.98982 0.93771 1.15537 1.08351 1.04300 0.34242 0.30634 0.38295 1.13275 0.85886 0.98794 0.93525 1.33816 0.88877 1.06247 0.45166 0.20428 0.38499 1.15967 0.83054 0.89863 0.61483 1.00275 0.94354 0.96538 0.15489 0.02216 0.31495 1.17428 0.81381 0.74168 0.42853 0.89850 0.90295 0.81954 -0.11031 -0.06821 0.24342 1.17424 0.81420 0.72083 0.65495 0.85745 0.89628 0.92485 0.07580 0.17111 0.20279 1.17430 0.81425 0.72120 0.64209 0.87765 0.87451 0.90132 0.14379 0.10122 0.17542 1.17446 0.81379 0.76632 0.41215 0.80296 0.88949 0.82279 -0.09261 0.02865 0.22050 1.17430 0.81428 0.72248 0.63354 0.88775 0.85768 0.90734 0.16942 0.06444 0.17879 1.17422 0.81422 0.72222 0.65251 0.85352 0.90583 0.93355 0.08242 0.14823 0.21562 1.17429 0.81374 0.74760 0.49550 0.91306 0.91509 0.79976 -0.06059 -0.03444 0.22887 1.17436 0.81365 0.76208 0.38950 0.87232 0.83241 0.85505 0.00188 0.12624 0.21348 1.17437 0.81383 0.75067 0.42359 0.91810 0.89836 0.76908 -0.16163 -0.17863 0.20311 1.17436 0.81378 0.74934 0.45160 0.90941 0.91251 0.76493 -0.01607 -0.13825 0.21889 1.17432 0.81387 0.74778 0.47357 0.89669 0.91357 0.80353 -0.13557 -0.37015 0.21792 1.17435 0.81388 0.74592 0.59867 0.92588 0.91908 0.77503 0.23655 0.23450 0.25505 1.17418 0.81429 0.72193 0.73885 0.93594 0.87432 0.92514 0.25766 0.16683 0.22696 1.17415 0.81430 0.72044 0.73766 0.94568 0.86816 0.92980 0.26395 0.15990 0.21352 1.17441 0.81387 0.76017 0.55978 0.92754 0.97176 0.70458 0.01483 0.13618 0.22229 1.17436 0.81406 0.75966 0.50680 0.79183 0.96165 0.84036 -0.00835 0.13342 0.23933 0.51166 0.26331 0.51352 0.25872 0.51418 0.27129 0.51272 0.27453 0.51446 0.26694 0.51302 0.27124 0.50894 0.25519 0.50886 0.24970 0.51749 0.25846 0.50810 0.25959 0.50935 0.25748 0.51133 0.25055 0.50911 0.22317 0.50660 0.25037 0.50643 0.24987 0.50806 0.20672 0.51052 0.22227 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 O O O N 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 H -0.265898 -0.232724 -0.245129 0.092651 0.155809 -0.492509 -0.425735 0.161501 -0.410027 -0.502328 0.007122 -0.040972 0.389153 0.159511 0.464478 -0.678935 -0.836110 -0.827560 -0.285415 -0.213111 0.225030 0.227760 0.214533 0.212746 0.218602 0.215739 0.235867 0.241443 0.224049 0.232305 0.233161 0.238116 0.267728 0.243026 0.243692 0.285221 0.267207 0.00000 4.10105209e+00 -3.57159904e-01 -1.07780068e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.4238 -0.9078 -0.2739 10.4669 -154.4913 -109.8471 -118.1498 -1.3330 1.0044 0.4871 -26.9952 17.6490 9.3462 -1.3330 1.0044 0.4871 466.8453 3.2275 -4.0758 10.2527 21.3586 -11.7329 -7.6033 6.4391 -2.2333 0.0034 -11053.7944 -1560.2683 -179.6930 -162.3174 146.9316 -117.5710 -37.9716 84.3068 -42.3444 -1776.4059 -1458.3188 -294.3099 -23.3857 31.3555 -42.1759 0 -899.0925381 3.731E-9 3.588E-5 -20.0702891,13.1216002,6.948689,-0.9910266,0.7467669,0.3621247 C01 [X(C16H17N1O3)] 4.1010521 -0.3571599 -0.1077801 @ -0.000042527 0.000019335 -0.000038983 0.000003266 -0.000058406 0.000024446 0.000002289 0.000160628 0.000025919 0.000009685 -0.000108008 -0.000085709 0.000000702 0.000033041 0.000002275 0.000000064 -0.000015402 0.000007001 0.000011194 -0.000006964 -0.000018244 0.000072859 -0.000079820 0.000012696 0.000011696 0.000003838 0.000020012 -0.000008325 0.000035158 -0.000018573 -0.000072127 0.000006557 -0.000029901 0.000014468 -0.000009501 0.000025650 0.000080826 0.000043172 -0.000015517 0.000002110 -0.000025392 -0.000018363 -0.000032639 -0.000029672 0.000043406 -0.000042113 0.000015412 -0.000000398 -0.000008966 -0.000054377 0.000003436 -0.000019837 0.000066887 0.000010058 -0.000005387 0.000045438 0.000007497 0.000139490 -0.000034759 0.000060641 -0.000006508 0.000015610 0.000005982 -0.000001440 0.000005922 0.000000626 -0.000003373 0.000007555 0.000007737 -0.000004429 -0.000003492 0.000012882 -0.000001780 -0.000002476 -0.000004111 -0.000007015 0.000005368 -0.000009396 -0.000001439 -0.000011773 0.000002040 -0.000001177 -0.000003107 0.000001758 0.000010378 0.000001571 0.000014664 -0.000001963 0.000009459 0.000028146 -0.000011293 0.000008938 0.000004442 0.000011231 0.000020936 0.000001492 -0.000009268 -0.000018623 0.000009320 0.000023823 -0.000014912 -0.000014626 -0.000003052 -0.000015453 -0.000028486 -0.000011923 -0.000004407 -0.000023013 -0.000097501 -0.000008281 -0.000026807 254.17609999999985 AuxInfo=1/0/N:17,18,7,9,6,10,19,20,16,13,14,15,5,8,11,12,4,2,3,1/E:(18,19)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:37OO1O1NC3CCC3CCC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s6;s1s5;s7;s8s9;s5;s1s11;s11;s12;s14;s13s15;s13;s14;s15;s4s19;s6;s6;s7;s7;s9;s9;s10;s10;s16;s17;s17;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000269954 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:17,18,7,9,6,10,19,20,16,13,14,15,5,8,11,12,4,2,3,1/E:(18,19)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:37OO1O1NC3CCC3CCC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s6;s1s5;s7;s8s9;s5;s1s11;s11;s12;s14;s13s15;s13;s14;s15;s4s19;s6;s6;s7;s7;s9;s9;s10;s10;s16;s17;s17;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25886.inp" -scrdir="/scratch/" chk=000269954-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 000269954 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 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 2 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 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 (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| 0.000272 0.000062 0.026479 0.007881 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.557371e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1457.2199584652 234 548 234 72 72 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 37 37 37 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 0 254.17609999999985 AuxInfo=1/0/N:17,18,7,9,6,10,19,20,16,13,14,15,5,8,11,12,4,2,3,1/E:(18,19)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:37OO1O1NC3CCC3CCC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s6;s1s5;s7;s8s9;s5;s1s11;s11;s12;s14;s13s15;s13;s14;s15;s4s19;s6;s6;s7;s7;s9;s9;s10;s10;s16;s17;s17;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.549117 0.000000 7.469995 2.292472 0.000000 7.411498 1.300818 1.298133 0.000000 2.320097 9.001837 8.487373 8.077475 0.000000 3.751863 10.094235 9.799608 9.274837 1.514019 0.000000 4.210567 11.450289 10.982565 10.561768 2.518476 1.553735 0.000000 1.415340 9.475448 8.628430 8.423290 1.386030 2.527046 2.807692 0.000000 3.798533 11.790607 11.061529 10.795802 2.887187 2.576258 1.550858 2.473095 0.000000 2.517214 10.928394 9.972738 9.845294 2.592252 3.098795 2.571024 1.493428 1.555287 0.000000 2.328604 7.547080 7.095031 6.635214 1.454883 2.714958 3.937847 2.277755 4.301683 3.744641 0.000000 1.417749 7.253807 6.386526 6.175426 2.308760 3.804887 4.717170 2.253810 4.683959 3.676140 1.428481 0.000000 3.664142 6.626934 6.578510 5.890440 2.667221 3.488838 4.924766 3.697006 5.531341 5.141277 1.430501 2.456450 0.000000 2.488502 6.078734 5.024383 4.923946 3.672532 5.136115 6.110466 3.608191 6.057518 4.958132 2.522607 1.400375 2.939556 0.000000 3.736906 4.869630 4.247256 3.838532 4.263833 5.552597 6.762883 4.607413 6.961826 6.059934 2.849983 2.389968 2.507918 1.436704 0.000000 4.150078 5.243545 5.209187 4.487015 3.843030 4.850950 6.234836 4.604237 6.706017 6.096549 2.413531 2.743124 1.403800 2.490191 1.438810 0.000000 4.904286 7.343767 7.685874 6.824560 3.275695 3.433179 4.951770 4.576612 5.875579 5.866165 2.577774 3.867472 1.516654 4.456005 3.893481 2.545669 0.000000 2.975904 6.403254 4.837450 5.131272 4.810284 6.321634 7.079910 4.353045 6.766358 5.447755 3.893797 2.538622 4.454938 1.516544 2.611190 3.912427 5.971550 0.000000 4.969572 3.593502 2.794696 2.449039 5.716999 7.006173 8.215200 5.981092 8.374536 7.396538 4.307009 3.729680 3.832230 2.488106 1.457111 2.525696 5.068350 2.988174 0.000000 6.233503 2.339642 2.382698 1.452452 6.692090 7.847082 9.162513 7.135827 9.460223 8.590829 5.240558 4.918331 4.440903 3.789729 2.530996 3.037108 5.388558 4.347482 1.368627 0.000000 4.310296 10.253547 10.060761 9.485996 2.160259 1.109428 2.191244 3.156235 2.950403 3.681786 3.142101 4.277953 3.717352 5.546454 5.860044 5.069955 3.470503 6.764944 7.286275 8.056002 0.000000 4.428448 9.959395 9.860838 9.233743 2.169721 1.105779 2.190723 3.342110 3.519401 4.013247 2.988054 4.241624 3.393162 5.465943 5.665344 4.775105 2.989933 6.758178 7.083161 7.791377 1.772114 0.000000 5.279075 12.275696 11.926753 11.443283 3.463273 2.186981 1.105948 3.869378 2.188975 3.524962 4.835692 5.731928 5.668343 7.119445 7.684540 7.033367 5.441575 8.137047 9.141370 10.021865 2.439487 2.586081 0.000000 4.349499 11.561137 11.057946 10.663173 2.886970 2.185870 1.108355 3.057211 2.180166 2.791624 4.194252 4.881703 5.176018 6.230442 6.905147 6.428964 5.251540 7.145098 8.329062 9.286047 3.087985 2.440955 1.779858 0.000000 4.662177 12.836160 12.044407 11.820859 3.944215 3.530136 2.192258 3.418598 1.105304 2.186657 5.360064 5.668779 6.599290 7.022264 7.988309 7.771701 6.906822 7.620505 9.387248 10.500650 3.900112 4.357830 2.489704 2.539411 0.000000 4.091009 11.825730 11.138386 10.852812 3.143328 2.800211 2.182249 2.860000 1.107693 2.186251 4.464400 4.883404 5.618228 6.218668 7.069431 6.781624 5.915624 6.949219 8.466066 9.520155 2.746840 3.847113 2.540675 3.092813 1.779873 0.000000 2.916881 11.293234 10.262695 10.189002 3.226705 3.707474 2.971378 2.145480 2.202462 1.109217 4.294095 4.118600 5.675592 5.318353 6.465458 6.575706 6.423092 5.679911 7.755555 8.971858 4.480156 4.436419 3.917212 2.768399 2.441192 3.091749 0.000000 2.729048 11.197113 10.085304 10.064732 3.374413 3.995334 3.520083 2.148851 2.206706 1.106533 4.350578 4.026007 5.760408 5.167740 6.380365 6.587497 6.601741 5.419724 7.632455 8.881794 4.385105 4.986652 4.364443 3.851164 2.623802 2.442074 1.774414 0.000000 5.245271 4.635948 5.066944 4.120404 4.779123 5.613688 7.064206 5.648899 7.650486 7.135310 3.405139 3.838628 2.146247 3.470751 2.183635 1.095651 2.721781 4.790068 2.733147 2.708859 5.748094 5.394892 7.780766 7.260127 8.721824 7.693990 7.617645 7.650284 0.000000 5.166547 7.963054 8.307214 7.456394 3.372508 3.283997 4.663321 4.689935 5.798158 5.870202 2.950091 4.267589 2.179155 4.967007 4.511709 3.238871 1.106676 6.452753 5.699700 6.035195 3.554127 2.533350 5.103733 4.776595 6.747672 6.007698 6.278938 6.739341 3.427001 0.000000 5.078078 8.126432 8.437814 7.601341 3.209002 3.055905 4.586810 4.545983 5.479666 5.699605 2.869310 4.223626 2.181580 4.982056 4.579821 3.319840 1.105361 6.467177 5.801725 6.171303 2.764514 2.760808 4.930054 5.093115 6.506177 5.354590 6.390261 6.387489 3.555132 1.779556 0.000000 5.798435 6.772151 7.424770 6.429632 4.344893 4.516936 6.036821 5.607709 6.965250 6.936248 3.485764 4.628043 2.172939 4.950580 4.088929 2.650949 1.103025 6.450688 5.019769 5.054276 4.464848 4.024022 6.475097 6.328132 8.000829 6.959561 7.493858 7.634817 2.363154 1.782412 1.784740 0.000000 2.489143 7.503750 5.891029 6.229758 4.656512 6.155415 6.691772 3.901426 6.188857 4.765575 4.054014 2.625876 4.917790 2.162403 3.502151 4.651201 6.408388 1.100800 4.067087 5.432571 6.646491 6.712389 7.766836 6.737563 6.948692 6.413371 4.930417 4.616772 5.623933 6.815240 6.801462 7.031032 0.000000 3.745548 6.130982 4.435472 4.854840 5.520483 7.013088 7.746884 5.096155 7.525555 6.167372 4.557235 3.278966 4.984781 2.180998 2.947959 4.297100 6.474744 1.105289 2.983211 4.250313 7.555796 7.333531 8.823180 7.677149 8.339295 7.818643 6.237648 6.214029 5.061487 6.854095 7.107431 6.882023 1.783452 0.000000 3.727261 6.151445 4.459764 4.876208 5.506532 6.998406 7.816628 5.076859 7.416640 6.142662 4.548233 3.269015 4.982406 2.180454 2.955771 4.300548 6.475810 1.105468 3.000907 4.268032 7.301142 7.489747 8.839450 7.994169 8.289074 7.457951 6.490594 5.976342 5.067923 7.095900 6.898186 6.857131 1.783372 1.780862 0.000000 5.097541 3.868637 2.373552 2.580757 6.247791 7.635672 8.727566 6.280955 8.726928 7.604129 4.923821 4.059498 4.699767 2.673295 2.195716 3.496876 6.034668 2.560792 1.097113 2.084327 7.958376 7.808548 9.707921 8.811974 9.692108 8.836669 7.903051 7.721577 3.819689 6.638121 6.728929 6.069560 3.654617 2.369769 2.394265 0.000000 6.640789 2.444621 3.296171 2.119688 6.725281 7.720047 9.120930 7.366758 9.570427 8.853610 5.280141 5.252224 4.233047 4.331892 2.925418 2.891418 4.900741 5.151858 2.207317 1.090033 7.867303 7.548507 9.900206 9.268168 10.633384 9.608094 9.274569 9.234677 2.192148 5.547807 5.700183 4.377812 6.199070 5.133312 5.147479 3.111189 0.000000 C16H17NO3 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 0 254.17609999999985 AuxInfo=1/0/N:17,18,7,9,6,10,19,20,16,13,14,15,5,8,11,12,4,2,3,1/E:(18,19)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:37OO1O1NC3CCC3CCC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s6;s1s5;s7;s8s9;s5;s1s11;s11;s12;s14;s13s15;s13;s14;s15;s4s19;s6;s6;s7;s7;s9;s9;s10;s10;s16;s17;s17;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9094414 0.1443736 0.1254557 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= 11935 NPrTT= 61197 LenC2= 10213 LenP2D= 32863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.35D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 221 221 221 221 221 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -898.633211343901 -898.795741882902 -0.162530539002 -899.016957483477 -0.221215600574 -898.249874968515 0.767082514962 -899.004755070908 -0.754880102393 -898.912001108915 0.092753961993 -899.091816620281 -0.179815511366 -899.092389451460 -0.000572831180 -899.092580342181 -0.000190890721 -899.092602481155 -0.000022138974 -899.092542627324 0.000059853831 -899.092540995643 0.000001631681 -899.092542961540 -0.000001965896 -899.092543001592 -0.000000040053 -899.092543170109 -0.000000168517 -899.092543190416 -0.000000020306 -899.092543191136 -0.000000000720 -899.092543191229 -0.000000000093 -899.092543191209 0.000000000020 -899.092543191 19 8.948024819021e+02 -5.009458973830e+03 1.758343990271e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 402653184 MDV= 24465837 LenX= 24465837 LenY= 24410640 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= 27495 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501051. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 2.32D+03 4.35D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 5.89D+02 6.66D+00. 111 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 2.86D+00 1.47D-01. 111 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 1.99D-03 4.51D-03. 74 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 3.57D-07 6.19D-05. 14 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 3.13D-11 8.27D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 4.59D-15 4.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 534 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 428.246 -14.816 199.443 0.526 -0.901 98.680 926.082 -99.900 461.386 3.148 -5.585 164.610 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2901.400S 2018-03-17T16:49:47.000+01:00 -18.83628 -18.77709 -18.77625 -14.18850 -9.97480 -9.97167 -9.95324 -9.94174 -9.93902 -9.93672 -9.93540 -9.93302 -9.92712 -9.92608 -9.92131 -9.91919 -9.91689 -9.91396 -9.90763 -9.90517 -1.08296 -1.02497 -0.92724 -0.80818 -0.78449 -0.76582 -0.73994 -0.72064 -0.69556 -0.68769 -0.66827 -0.63645 -0.61268 -0.59081 -0.57605 -0.55470 -0.52885 -0.51462 -0.49356 -0.47360 -0.46667 -0.45719 -0.44540 -0.44082 -0.42661 -0.41709 -0.41114 -0.40684 -0.40520 -0.38977 -0.38448 -0.38190 -0.38060 -0.37776 -0.37488 -0.36021 -0.34965 -0.34799 -0.33931 -0.32880 -0.32510 -0.31662 -0.30740 -0.30528 -0.29580 -0.28192 -0.24890 -0.24503 -0.23605 -0.22402 -0.21641 -0.19973 -0.12772 -0.06683 -0.04645 -0.01577 0.02030 0.04963 0.06596 0.06936 0.07878 0.08038 0.08579 0.09484 0.09946 0.10578 0.11394 0.11937 0.12810 0.13479 0.13752 0.14209 0.14467 0.15133 0.15305 0.15486 0.15777 0.16627 0.16894 0.17169 0.17446 0.18482 0.18942 0.19849 0.20643 0.21029 0.21526 0.22767 0.23334 0.23697 0.24098 0.24640 0.25769 0.26446 0.27328 0.27614 0.27924 0.28372 0.28946 0.29418 0.30028 0.30486 0.30939 0.31720 0.33082 0.33420 0.34510 0.34678 0.34780 0.35907 0.35998 0.36543 0.37703 0.38164 0.39081 0.39146 0.39659 0.40600 0.41086 0.42045 0.42939 0.44107 0.44854 0.46158 0.46614 0.47401 0.48753 0.49762 0.51067 0.51396 0.52388 0.53693 0.54127 0.55515 0.55776 0.57161 0.57783 0.59504 0.60754 0.61244 0.62400 0.64607 0.65237 0.68193 0.69051 0.69262 0.73441 0.73953 0.77662 0.77897 0.78909 0.81654 0.82525 0.83329 0.84436 0.86698 0.87327 0.89931 0.91876 0.92674 0.94439 0.95355 0.97110 0.98711 1.00552 1.02746 1.04112 1.06607 1.07165 1.07393 1.08412 1.09668 1.09766 1.10781 1.11973 1.13900 1.15637 1.17483 1.18807 1.20673 1.23673 1.25117 1.25971 1.28268 1.30714 1.32909 1.35280 1.39045 1.40211 1.42498 1.45394 1.56132 1.74572 1.78414 22.29736 22.47558 22.49544 22.55460 22.56178 22.58926 22.60709 22.61391 22.62546 22.64042 22.65863 22.66576 22.70882 22.76608 22.77660 22.82991 31.32602 41.46868 41.53481 41.56566 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 O O O N 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 H -0.265909 -0.232722 -0.245126 0.092656 0.155811 -0.492730 -0.425662 0.161551 -0.409788 -0.502399 0.007072 -0.040904 0.389116 0.159433 0.464397 -0.678737 -0.836095 -0.827600 -0.285439 -0.213105 0.225085 0.227783 0.214517 0.212716 0.218555 0.215678 0.235865 0.241448 0.224025 0.232303 0.233169 0.238125 0.267731 0.243034 0.243702 0.285237 0.267209 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 O O O N C C C C C C C C C C C C C C C C -0.265909 -0.232722 -0.245126 0.092656 0.155811 -0.039862 0.001570 0.161551 0.024444 -0.025087 0.007072 -0.040904 0.389116 0.159433 0.464397 -0.454712 -0.132499 -0.073133 -0.000202 0.054104 0.00000 4.08815153e+00 4.93501940e-01 -5.39080813e-03 4.28246337e+02 -1.48157315e+01 1.99443392e+02 5.25956423e-01 -9.00520700e-01 9.86800551e+01 -3.2313 -0.0004 -0.0004 0.0006 3.9736 9.9570 30.2664 42.4376 70.6446 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.1998 42.4348 70.6438 85.8262 100.5595 118.0902 144.5262 149.4745 158.1200 162.6987 180.9058 208.2038 246.9396 258.7641 274.4036 279.4613 310.6396 321.2392 330.1472 415.1009 417.0243 454.0008 460.3468 505.8731 554.2200 572.3785 587.7299 604.3273 613.0600 633.8195 650.9246 682.9265 689.1849 718.7277 775.6167 780.5700 822.0831 843.5205 850.9035 883.5495 892.4271 905.9021 926.3747 942.1862 963.5863 998.2144 1002.8585 1033.0339 1038.3897 1045.6307 1067.9963 1077.3128 1084.7630 1099.0441 1129.2231 1137.9074 1170.9278 1205.3131 1209.2425 1224.0350 1232.1967 1239.2595 1261.1356 1286.3364 1303.0322 1314.2458 1330.8590 1340.5612 1349.9823 1366.5355 1380.1001 1394.5260 1402.3475 1405.0806 1425.7558 1454.8021 1461.0273 1468.9910 1470.8481 1471.7634 1475.9950 1483.0624 1483.5885 1501.3962 1564.0067 1600.1887 1622.2282 1639.5472 2967.4739 2970.9043 2977.8977 2984.4606 2989.2863 2990.3555 3030.4748 3033.3794 3050.3670 3055.6307 3059.6869 3065.2536 3087.5576 3109.7713 3135.0011 3136.4355 3204.2316 6.2850 7.3554 7.0851 3.5690 2.8325 2.9915 1.0463 1.2475 2.3864 4.0718 2.5010 6.6220 3.1748 3.8829 3.1777 2.8529 2.2986 3.1338 3.7616 3.9692 4.6138 3.7523 3.3540 5.5909 3.6971 4.3285 4.0814 4.4050 4.8588 4.6794 5.2362 4.3304 5.5850 5.2955 4.5287 3.9847 1.5676 1.7401 2.4121 1.4769 2.8343 1.5146 2.5883 5.6180 2.3164 3.4428 1.2331 1.7015 1.5233 1.5461 2.4678 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