Gaussian 09 GINC-KIMIK2031 CBGUSER 000221909 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.11529999999993 0 1 AuxInfo=1/0/N:15,9,10,12,14,11,7,8,13,5,6,4,3,1,2/E:(2,3)(7,8)(14,15)/CRV:9.3,12.1/rA:35OOOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s1s5;s2s5;s5;s5;s6;s6;s3s4s11;s3;s14;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4757.inp" -scrdir="/scratch/" chk=000221909.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 000221909 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 16 16 16 16 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 6 7 6 8 13 14 13 7 8 9 10 11 12 16 17 18 19 20 21 22 23 24 25 13 26 27 28 29 30 15 31 32 33 34 35 1.4301 1.4422 1.4317 1.4413 1.381 1.4606 1.2061 1.5474 1.5474 1.5334 1.5295 1.541 1.5238 1.1018 1.1051 1.1052 1.1018 1.0966 1.0966 1.0943 1.0932 1.109 1.093 1.5055 1.1126 1.1165 1.0955 1.0972 1.0962 1.5153 1.105 1.1046 1.0957 1.1009 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 13 7 7 7 8 8 9 1 1 1 2 2 11 1 1 1 5 5 16 2 2 2 5 5 18 5 5 5 20 20 21 5 5 5 23 23 24 6 6 6 13 13 26 6 6 6 28 28 29 3 3 4 3 3 3 15 15 31 14 14 14 33 33 34 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 8 14 8 9 10 9 10 10 2 11 12 11 12 12 5 16 17 16 17 17 5 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 13 26 27 26 27 27 28 29 30 29 30 30 4 11 11 15 31 32 31 32 32 33 34 35 34 35 35 117.0038 117.0784 118.1693 106.8602 109.4255 110.0257 109.5041 109.9311 111.0018 111.5354 105.5616 110.9755 103.7178 111.021 113.7297 110.8386 108.6257 101.5553 112.6814 112.6197 109.9091 110.7137 101.6305 108.791 112.5606 112.6544 109.8973 111.1536 111.1733 112.5641 106.6329 107.5072 107.5273 112.244 110.1073 112.2953 106.9477 107.9253 107.0422 113.4344 110.0903 108.1307 109.869 108.2538 106.8161 111.7002 110.9987 111.3332 107.1427 107.0391 108.4254 121.8886 107.1895 130.826 109.9929 100.9367 108.496 113.2722 112.5938 110.8443 111.5139 110.9644 111.5644 107.508 107.9007 107.1811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 6 8 8 8 6 6 6 14 14 13 13 13 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 1 1 1 2 2 2 12 12 12 1 1 1 2 2 2 11 11 11 6 6 26 26 27 27 3 3 3 31 31 31 32 32 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 6 6 6 7 7 7 6 6 6 8 8 8 13 13 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 2 11 12 5 16 17 1 11 12 5 18 19 4 11 15 31 32 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 13 26 27 13 26 27 13 26 27 28 29 30 28 29 30 28 29 30 3 4 3 4 3 4 33 34 35 33 34 35 33 34 35 -48.0625 -160.058 76.2902 53.6262 -70.6851 173.4855 48.1951 161.3491 -76.1321 -53.7504 -173.5259 70.5573 -2.311 -179.11 77.6495 -162.4484 -45.9104 -54.1325 67.8367 -167.1362 -172.6095 -50.6404 74.3867 65.1807 -172.8502 -47.8231 54.1485 167.1336 -67.9242 172.5742 -74.4407 50.5015 -65.2259 47.7592 172.7014 178.9951 -62.3837 58.3257 62.1759 -179.2029 -58.4935 -59.3815 59.2398 179.9491 -178.3076 -59.2883 59.8833 -60.8861 58.1332 177.3048 60.4209 179.4402 -61.3882 30.2377 -93.3327 150.314 -87.1629 149.2666 32.9134 152.1301 28.5596 -87.7936 -66.8186 52.6897 173.5779 57.8256 177.334 -61.7778 174.3409 -66.1508 54.7374 -120.174 63.4183 3.5175 -172.8903 119.8197 -56.5881 172.0321 -68.1446 51.299 59.9303 179.7536 -60.8028 -66.8336 52.9897 172.4333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7906 LenP2D= 26019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.88D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.00304 0.00353 0.00440 0.00510 0.00596 0.00641 0.00823 0.01091 0.01868 0.02144 0.03706 0.04061 0.04201 0.04419 0.04493 0.04960 0.05063 0.05238 0.05390 0.05454 0.05545 0.05555 0.05560 0.05630 0.05641 0.05735 0.05771 0.05789 0.05804 0.06051 0.06991 0.08943 0.09156 0.09274 0.09849 0.11619 0.11646 0.11907 0.12424 0.12898 0.12944 0.13751 0.14849 0.15248 0.15763 0.15990 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16011 0.16053 0.16107 0.16732 0.17931 0.20053 0.21591 0.22810 0.24906 0.25521 0.26450 0.26925 0.27363 0.29114 0.29263 0.29513 0.30714 0.31038 0.31855 0.32233 0.32387 0.32842 0.33115 0.33123 0.33150 0.33177 0.33487 0.33497 0.33570 0.33994 0.34009 0.34062 0.34078 0.34121 0.34213 0.34235 0.34341 0.34472 0.34498 0.36369 0.36976 0.37354 0.39245 0.40756 0.47569 0.95268 RFO step: Lambda=-2.36056288D-07. 1 2 3 0.00226395 0.00000466 0.00000000 0.00000256 0.00000111 0.00000111 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 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 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 2.78392 2.78928 2.78489 2.78987 2.64905 2.82336 2.36227 2.93059 2.93054 2.92258 2.92376 2.91955 2.91703 2.10223 2.08456 2.08458 2.10287 2.09028 2.09040 2.09283 2.09124 2.08413 2.09118 2.87663 2.07997 2.08606 2.08449 2.08485 2.08565 2.89481 2.08240 2.08679 2.09018 2.08372 2.08613 1.98768 1.98943 2.02936 1.85651 1.90380 1.93246 1.90619 1.92511 1.93779 1.94733 1.84650 1.94228 1.84104 1.93799 1.94438 1.95234 1.92351 1.82207 1.92337 1.94369 1.89599 1.95423 1.81934 1.92817 1.94166 1.92201 1.89551 1.93160 1.93267 1.95375 1.87543 1.88370 1.88393 1.92710 1.93674 1.93133 1.88827 1.88280 1.89609 1.97298 1.91687 1.86752 1.89670 1.90157 1.90729 1.95598 1.91473 1.91470 1.89002 1.88397 1.90350 2.14804 1.91256 2.22240 1.93688 1.80735 1.89301 1.95610 1.94181 1.92346 1.91579 1.93197 1.93523 1.88923 1.88844 1.90204 -0.90108 -2.89456 1.27419 0.97698 -1.16920 3.08093 0.89675 2.89361 -1.28092 -0.96840 -3.06924 1.18072 -0.02499 3.13601 1.49328 -2.68804 -0.64481 -0.97171 1.17455 -3.00325 -3.02569 -0.87943 1.22596 1.12008 -3.01685 -0.91146 0.96762 2.99565 -1.18498 3.02001 -1.23514 0.86741 -1.12894 0.89909 3.00164 3.10518 -1.10014 1.00304 1.08281 -3.12252 -1.01934 -1.04379 1.03407 3.13725 3.12265 -1.06692 1.03934 -1.11035 0.98327 3.08952 1.00517 3.09879 -1.07814 0.64946 -1.47199 2.74284 -1.41618 2.74556 0.67721 2.76253 0.64108 -1.42727 -1.18177 0.91831 3.00897 0.99875 3.09883 -1.09370 3.04529 -1.13782 0.95284 -2.06716 1.09489 0.06562 -3.05551 2.14227 -0.97886 3.05008 -1.14865 0.96454 1.03886 3.12332 -1.04668 -1.12358 0.96088 3.07407 0.00010 0.00002 -0.00006 0.00000 -0.00014 0.00010 -0.00001 0.00003 0.00001 -0.00003 -0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 0.00002 0.00007 -0.00003 0.00004 0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00005 0.00000 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00004 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00003 -0.00001 0.00003 -0.00002 -0.00004 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00005 -0.00026 -0.00003 -0.00031 0.00003 -0.00020 -0.00003 0.00001 -0.00003 0.00000 0.00011 -0.00029 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00007 0.00007 0.00004 -0.00005 0.00002 0.00001 0.00001 -0.00010 -0.00002 0.00000 -0.00001 0.00005 -0.00003 0.00001 0.00022 0.00027 -0.00007 0.00000 0.00001 0.00008 -0.00002 0.00000 -0.00006 0.00014 -0.00006 0.00002 -0.00009 0.00007 0.00003 -0.00003 -0.00003 0.00004 -0.00004 0.00003 0.00000 -0.00006 -0.00002 -0.00002 0.00007 0.00003 0.00000 0.00002 0.00008 -0.00005 -0.00002 -0.00003 0.00004 0.00005 0.00013 -0.00006 0.00004 -0.00020 0.00007 0.00012 -0.00002 0.00013 -0.00001 -0.00031 0.00004 0.00019 0.00005 -0.00010 -0.00008 -0.00012 0.00013 -0.00019 0.00009 -0.00022 -0.00010 -0.00010 0.00022 0.00001 0.00018 0.00039 -0.00019 0.00011 -0.00017 0.00005 -0.00019 0.00011 0.00005 -0.00009 0.00006 0.00002 0.00002 -0.00014 0.00001 0.00005 0.00009 0.00016 0.00016 -0.00006 -0.00028 0.00007 0.00015 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0.00037 0.00006 0.00015 0.00041 -0.00032 0.00021 -0.00034 0.00018 -0.00015 -0.00015 -0.00021 0.00015 -0.00001 0.00010 0.00016 0.00002 -0.00033 -0.00003 0.00053 0.00044 0.00045 -0.00008 -0.00010 0.00117 0.00129 0.00139 0.00012 -0.00007 0.00008 0.00021 0.00002 0.00017 0.00022 0.00003 0.00018 -0.00061 -0.00065 -0.00055 -0.00063 -0.00067 -0.00057 -0.00091 -0.00095 -0.00085 -0.00168 -0.00174 -0.00171 -0.00181 -0.00188 -0.00184 -0.00152 -0.00158 -0.00154 -0.00170 -0.00151 -0.00175 -0.00139 -0.00121 -0.00144 -0.00172 -0.00153 -0.00177 -0.00007 -0.00017 0.00020 -0.00020 -0.00029 0.00008 -0.00060 -0.00069 -0.00032 -0.00169 -0.00162 -0.00161 -0.00139 -0.00132 -0.00131 -0.00099 -0.00092 -0.00091 -0.00456 -0.00459 -0.00438 -0.00440 -0.00477 -0.00479 0.00227 0.00191 0.00165 0.00249 0.00214 0.00188 0.00198 0.00162 0.00136 2.78429 2.78942 2.78453 2.78988 2.64845 2.82378 2.36214 2.93072 2.93058 2.92247 2.92371 2.91941 2.91676 2.10225 2.08457 2.08458 2.10290 2.09033 2.09042 2.09288 2.09131 2.08417 2.09120 2.87695 2.07990 2.08618 2.08456 2.08490 2.08573 2.89465 2.08230 2.08680 2.09013 2.08388 2.08614 1.98729 1.98963 2.02938 1.85671 1.90376 1.93266 1.90604 1.92500 1.93771 1.94756 1.84603 1.94207 1.84123 1.93820 1.94443 1.95246 1.92331 1.82197 1.92333 1.94382 1.89605 1.95428 1.81922 1.92813 1.94178 1.92193 1.89557 1.93161 1.93258 1.95381 1.87542 1.88368 1.88397 1.92700 1.93676 1.93138 1.88846 1.88288 1.89586 1.97307 1.91699 1.86755 1.89666 1.90174 1.90691 1.95599 1.91508 1.91489 1.88987 1.88380 1.90323 2.14811 1.91257 2.22231 1.93643 1.80721 1.89300 1.95647 1.94187 1.92362 1.91620 1.93165 1.93545 1.88889 1.88862 1.90189 -0.90123 -2.89477 1.27434 0.97698 -1.16910 3.08109 0.89677 2.89328 -1.28095 -0.96787 -3.06881 1.18117 -0.02507 3.13591 1.49445 -2.68674 -0.64342 -0.97159 1.17448 -3.00318 -3.02547 -0.87940 1.22613 1.12030 -3.01681 -0.91128 0.96701 2.99500 -1.18553 3.01938 -1.23581 0.86684 -1.12985 0.89814 3.00079 3.10350 -1.10188 1.00133 1.08099 -3.12439 -1.02118 -1.04531 1.03249 3.13570 3.12095 -1.06843 1.03759 -1.11174 0.98206 3.08808 1.00345 3.09726 -1.07991 0.64938 -1.47216 2.74305 -1.41638 2.74527 0.67728 2.76193 0.64039 -1.42759 -1.18346 0.91669 3.00736 0.99736 3.09751 -1.09501 3.04430 -1.13874 0.95193 -2.07172 1.09031 0.06124 -3.05992 2.13751 -0.98365 3.05234 -1.14674 0.96619 1.04135 3.12546 -1.04480 -1.12160 0.96250 3.07543 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000022 0.009411 0.002263 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.855000e-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 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 6 7 6 8 13 14 13 7 8 9 10 11 12 16 17 18 19 20 21 22 23 24 25 13 26 27 28 29 30 15 31 32 33 34 35 1.4732 1.476 1.4737 1.4763 1.4018 1.4941 1.2501 1.5508 1.5508 1.5466 1.5472 1.545 1.5436 1.1125 1.1031 1.1031 1.1128 1.1061 1.1062 1.1075 1.1066 1.1029 1.1066 1.5222 1.1007 1.1039 1.1031 1.1033 1.1037 1.5319 1.102 1.1043 1.1061 1.1027 1.1039 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 6 13 7 7 7 8 8 9 1 1 1 2 2 11 1 1 1 5 5 16 2 2 2 5 5 18 5 5 5 20 20 21 5 5 5 23 23 24 6 6 6 13 13 26 6 6 6 28 28 29 3 3 4 3 3 3 15 15 31 14 14 14 33 33 34 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 8 14 8 9 10 9 10 10 2 11 12 11 12 12 5 16 17 16 17 17 5 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 13 26 27 26 27 27 28 29 30 29 30 30 4 11 11 15 31 32 31 32 32 33 34 35 34 35 35 113.8858 113.986 116.2738 106.3702 109.0799 110.722 109.2168 110.3006 111.0274 111.5738 105.7965 111.2844 105.4839 111.0385 111.4046 111.8609 110.2088 104.3967 110.2007 111.365 108.632 111.9691 104.2408 110.4757 111.249 110.1229 108.6049 110.6726 110.7337 111.9415 107.4542 107.928 107.9412 110.4149 110.9673 110.6571 108.1896 107.8767 108.6377 113.0435 109.8288 107.0009 108.6731 108.9522 109.2796 112.0691 109.7058 109.7041 108.29 107.9436 109.0624 123.0735 109.5814 127.3344 110.9751 103.5534 108.4617 112.0763 111.2578 110.2063 109.767 110.6937 110.8808 108.2447 108.1997 108.9789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 6 6 6 8 8 8 6 6 6 14 14 13 13 13 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 1 1 1 2 2 2 12 12 12 1 1 1 2 2 2 11 11 11 6 6 26 26 27 27 3 3 3 31 31 31 32 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 14 14 14 14 14 14 14 14 6 6 6 7 7 7 6 6 6 8 8 8 13 13 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 2 11 12 5 16 17 1 11 12 5 18 19 4 11 15 31 32 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 13 26 27 13 26 27 13 26 27 28 29 30 28 29 30 28 29 30 3 4 3 4 3 4 33 34 35 33 34 35 33 34 -51.6281 -165.846 73.006 55.977 -66.99 176.5243 51.3802 165.7917 -73.3914 -55.4855 -175.8548 67.6501 -1.432 179.6801 85.5586 -154.0132 -36.9448 -55.675 67.2967 -172.0737 -173.3591 -50.3874 70.2422 64.1758 -172.8525 -52.2229 55.4403 171.6382 -67.8945 173.0336 -70.7684 49.6989 -64.6837 51.5142 171.9815 177.9138 -63.0334 57.4697 62.0402 -178.907 -58.4039 -59.8049 59.2479 179.751 178.9145 -61.1298 59.5497 -63.6185 56.3372 177.0166 57.5919 177.5476 -61.7729 37.2113 -84.3388 157.1534 -81.1411 157.3088 38.8011 158.2815 36.7314 -81.7764 -67.7104 52.6152 172.4012 57.2242 177.5499 -62.6642 174.4822 -65.1921 54.5938 -118.4393 62.7327 3.7599 -175.0681 122.7431 -56.0848 174.7567 -65.8125 55.2643 59.5223 178.953 -59.9701 -64.3763 55.0545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11529999999993 AuxInfo=1/0/N:15,9,10,12,14,11,7,8,13,5,6,4,3,1,2/E:(2,3)(7,8)(14,15)/CRV:9.3,12.1/rA:35OOOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s1s5;s2s5;s5;s5;s6;s6;s3s4s11;s3;s14;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.366036 0.000000 3.337969 4.357461 0.000000 3.082627 3.317880 2.263109 0.000000 2.462137 2.459621 5.385279 4.105345 0.000000 1.430094 1.431711 3.463804 3.182274 2.917118 0.000000 1.442238 2.819939 4.685421 4.056496 1.547353 2.449124 0.000000 2.822601 1.441313 5.495393 4.248418 1.547449 2.450688 2.485530 0.000000 3.792242 3.791066 6.860102 5.576375 1.533416 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2.577855 1.104282 2.189224 6.130963 4.998100 6.648447 7.021203 7.591908 7.045724 7.726570 5.615078 3.943847 4.796400 4.341324 4.712175 6.823099 6.080135 6.665381 1.809524 0.000000 6.450068 7.231851 3.446594 4.132220 8.047463 6.732672 7.629574 8.310289 9.476128 7.195413 5.567110 7.964307 4.208374 2.171651 1.106073 8.527235 7.527027 8.690143 9.179651 9.963781 9.559665 10.173597 7.798224 6.186717 7.218835 5.669967 5.943077 8.851396 7.881053 8.289424 2.535917 2.556394 0.000000 5.619995 5.874657 2.804387 2.840694 7.053179 5.588079 6.841784 7.053541 8.546280 6.250419 4.344937 6.868257 3.051322 2.180886 1.102660 7.732276 6.975509 7.327886 7.936716 8.934783 8.811409 9.224699 6.747967 5.164318 6.525977 4.654390 4.487737 7.768431 6.978842 7.052671 3.109434 2.509623 1.789671 0.000000 6.049113 6.685103 2.724451 3.989640 7.951466 6.035377 7.415547 7.950787 9.461436 7.387780 4.650602 7.056614 3.626266 2.184209 1.103931 8.165969 7.512192 8.409148 8.688312 10.004328 9.702275 10.007800 8.052808 6.335204 7.612044 4.527127 4.923922 8.055313 6.903983 7.220253 2.554540 3.106455 1.790193 1.796184 0.000000 1.0703481 0.3450952 0.3064135 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= 185 185 185 186 186 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7883 LenP2D= 25820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.06D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -730.739154428505 -730.782600610342 -0.043446181836 -731.000597926120 -0.217997315778 -730.033615202172 0.966982723948 -731.005911559213 -0.972296357041 -731.115793320400 -0.109881761187 -731.118013728686 -0.002220408286 -731.118256648347 -0.000242919661 -731.118292620197 -0.000035971851 -731.118294868513 -0.000002248316 -731.118531679017 -0.000236810504 -731.118532007354 -0.000000328337 -731.118531897286 0.000000110068 -731.118532056730 -0.000000159445 -731.118532065435 -0.000000008705 -731.118532065809 -0.000000000374 -731.118532065865 -0.000000000056 -731.118532065856 0.000000000009 -731.118532066 18 7.284291779368e+02 -3.990529597903e+03 1.390499854476e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.60561602e-01 -7.92730462e-02 -5.72948183e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 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 1 1 1 0.020782056 0.012813391 -0.012662732 0.011752368 -0.012245914 0.021047133 0.000210643 -0.010789452 -0.017741823 -0.009726651 0.037526680 0.057076793 -0.010189353 0.001352891 -0.001413777 0.009364593 -0.009607216 -0.000981096 -0.000423052 0.005782107 0.000675847 -0.001498873 0.002606981 0.005368936 -0.001088204 0.001682700 0.001092936 0.016173824 -0.005401002 -0.000381894 0.000272065 -0.023789767 -0.002738932 -0.002156087 -0.006230050 -0.006733206 0.006648747 -0.034208006 -0.045615290 0.001260276 0.004563017 -0.007952638 0.004717635 0.000310264 0.009472794 -0.009213916 0.000131007 -0.001256683 -0.007932855 0.001118891 0.001888228 -0.007135253 0.003749000 -0.001341927 -0.009332332 0.000823794 -0.001985581 -0.001224530 -0.000986431 0.006320232 0.000538697 0.006140903 -0.002374210 -0.004888038 -0.004956771 -0.005073735 -0.004756006 -0.000798013 0.007607934 -0.003237242 0.001982952 0.001192489 -0.002234791 0.008167809 -0.003437640 -0.001350178 0.006539188 0.005221252 -0.004179703 0.004800420 -0.004562731 -0.006160517 0.001625882 0.000724695 0.002932044 0.001326722 -0.003232684 0.002192870 -0.004098174 0.002599883 0.003243491 0.005724390 0.003176279 0.002341960 0.001926577 0.000308224 0.004062845 0.005137241 -0.001349652 -0.001662505 0.001108900 0.000911683 0.001895975 -0.003830911 -0.003849106 0.057076793 0.010916767 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -731.132769912337 -731.132843250980 -0.000073338643 -731.132840940799 0.000002310180 -731.132843914926 -0.000002974127 -731.133010506361 -0.000166591434 -731.133010351333 0.000000155027 -731.133010756575 -0.000000405242 -731.133010809419 -0.000000052843 -731.133010858316 -0.000000048897 -731.133010858597 -0.000000000281 -731.133010858682 -0.000000000084 -731.133010858683 -0.000000000001 -731.133010859 12 7.276040387837e+02 -3.955525239965e+03 1.373564893585e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.792070 -18.763848 -18.761151 -18.746493 -10.018508 -10.008839 -9.946262 -9.942021 -9.940500 -9.915137 -9.907151 -9.893549 -9.891153 -9.886816 -9.867235 -0.992874 -0.965485 -0.915768 -0.902133 -0.754911 -0.713013 -0.688615 -0.650743 -0.617345 -0.613941 -0.611656 -0.577146 -0.535057 -0.492843 -0.468061 -0.457409 -0.449549 -0.432619 -0.414385 -0.408309 -0.405304 -0.391520 -0.382450 -0.379234 -0.369781 -0.358214 -0.356909 -0.349987 -0.347148 -0.337950 -0.335356 -0.333008 -0.317701 -0.311441 -0.309201 -0.308256 -0.289651 -0.283893 -0.272519 -0.255258 -0.243121 -0.218579 -0.208705 -0.204813 -0.035003 0.055066 0.061749 0.063327 0.070461 0.099093 0.102876 0.111180 0.114170 0.114960 0.121502 0.128088 0.133921 0.136990 0.140912 0.148148 0.150110 0.159859 0.161371 0.167630 0.168474 0.170451 0.175811 0.187010 0.191766 0.197420 0.201470 0.204429 0.209252 0.213838 0.217301 0.221899 0.228025 0.237105 0.250240 0.265347 0.266685 0.277397 0.282119 0.287518 0.296058 0.305167 0.314280 0.320123 0.322787 0.328688 0.350384 0.351941 0.358653 0.364977 0.377615 0.392745 0.393744 0.399371 0.403563 0.421159 0.427705 0.450942 0.462776 0.472401 0.486037 0.492282 0.510865 0.529420 0.542914 0.555075 0.591508 0.607736 0.612908 0.690682 0.705394 0.751029 0.805934 0.811751 0.815781 0.843222 0.846056 0.865837 0.874694 0.885516 0.932015 0.934090 0.944859 0.953095 0.965255 0.984697 1.000609 1.007755 1.018541 1.034070 1.067891 1.081222 1.084795 1.089879 1.092319 1.117325 1.129793 1.133833 1.139209 1.144965 1.165612 1.170429 1.187142 1.232694 1.256812 1.269320 1.272862 1.299516 1.342751 1.385710 1.421087 1.472699 1.705627 1.736696 1.780576 1.834784 22.402086 22.466451 22.493876 22.528410 22.589081 22.619555 22.621952 22.635137 22.662195 22.670109 22.685207 41.521087 41.547227 41.577674 41.589410 29.115825 29.116688 29.116680 29.116702 15.957342 15.962791 15.959735 15.958028 15.958023 15.959510 15.953438 15.955240 15.956561 15.956948 15.956073 2.475366 2.309676 2.819459 2.687021 1.428135 1.572279 1.550039 1.457983 1.520587 1.617513 1.353615 1.587623 1.649047 1.620234 1.406564 1.558625 1.259622 1.250058 1.417016 1.097132 1.259902 1.617922 1.462007 1.545320 1.187938 1.359023 1.066228 1.167758 1.343944 1.273788 1.400321 1.283951 1.400237 1.384024 1.546573 1.339281 1.342405 1.913096 1.854480 2.098733 2.337034 2.299277 2.320546 2.361053 2.289289 1.820295 2.166511 1.753215 1.579382 1.655268 1.151653 1.126154 1.342866 1.198749 1.289040 1.256254 1.225677 1.476796 1.368883 1.426435 1.558706 1.343532 1.270022 0.978634 1.162610 1.462800 1.049577 1.170244 1.149811 1.641853 1.433245 1.352760 1.498242 1.649451 1.401149 1.476387 1.558688 1.599180 1.557297 1.345064 1.712039 1.159297 1.377231 1.554363 1.473873 1.863828 1.711538 1.513881 1.615515 1.594573 1.865264 2.007834 2.609079 1.800862 1.912660 2.250958 2.167715 1.697311 1.885448 2.642796 2.348709 2.012684 2.288169 1.908482 2.515918 1.939786 1.843958 1.980175 2.636885 1.868185 2.181527 1.668004 2.189184 2.228333 2.423022 2.716478 2.719344 2.755979 2.725981 2.795016 2.845481 2.876479 2.705773 2.787607 2.861819 2.995243 2.948084 3.092009 2.868341 2.955371 2.883260 3.033224 2.937749 2.787166 2.676883 2.687888 2.736946 2.637365 2.568846 2.751762 2.714659 2.799898 2.629838 2.764049 2.698588 2.727698 3.017758 2.982077 2.648301 2.752468 2.795420 2.892541 3.120102 3.024824 3.045925 3.003580 5.211650 5.121707 5.369234 5.429215 57.406261 57.410923 57.406645 57.408747 57.398850 57.381761 57.382581 57.396044 57.392493 57.400240 57.375479 105.848497 105.843442 105.841914 105.843483 7.276040387837D+02 PT1632.800S Fri Dec 1 10:02:29 2017 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 O O O O 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 H H H -0.262484 -0.244266 -0.257456 -0.217237 0.312230 0.403548 -0.394134 -0.398473 -0.751598 -0.746165 -0.582392 -0.752433 0.296302 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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 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 O 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13239 0.85932 0.94335 0.92855 1.07978 1.03250 1.29804 0.30735 0.23397 0.45613 1.13241 0.85930 0.94582 0.92341 1.06514 1.29110 1.05089 0.26558 0.45744 0.25989 1.13244 0.85924 0.95530 0.89252 1.10571 1.12452 1.17623 0.31187 0.33907 0.36826 1.13252 0.85915 0.97495 0.85684 1.17396 1.13622 1.06991 0.41749 0.35411 0.26819 1.17437 0.81408 0.72954 0.44723 0.86434 0.85514 0.85548 -0.02027 -0.00302 0.00320 1.17467 0.81388 0.76801 0.41504 0.89856 0.76942 0.74870 0.00989 0.00410 0.01708 1.17444 0.81404 0.74213 0.64183 0.75108 0.91520 0.91130 0.09678 0.20931 0.11344 1.17443 0.81404 0.74218 0.63930 0.74451 0.87790 0.95589 0.08752 0.09554 0.24309 1.17425 0.81428 0.72260 0.71562 0.86979 0.91489 0.92054 0.14046 0.22384 0.23367 1.17423 0.81425 0.72142 0.72078 0.92899 0.89211 0.89001 0.21178 0.18575 0.17683 1.17420 0.81405 0.72668 0.69363 0.85787 0.89298 0.95525 0.07959 0.16631 0.20219 1.17421 0.81430 0.72664 0.68828 0.91803 0.89946 0.90777 0.21219 0.18500 0.19584 1.17468 0.81387 0.81026 0.24669 0.78047 0.83458 0.80210 0.09314 0.09235 0.05928 1.17444 0.81422 0.75075 0.60278 0.83433 0.77727 0.96304 0.06828 0.10797 0.16960 1.17423 0.81441 0.72793 0.67341 0.87607 0.92012 0.92089 0.14059 0.20906 0.21033 0.51522 0.29977 0.51578 0.25700 0.51547 0.25638 0.51526 0.30341 0.50932 0.27030 0.50932 0.27121 0.51052 0.28317 0.51071 0.29104 0.50419 0.19111 0.51086 0.29419 0.50849 0.25596 0.50353 0.25306 0.51213 0.26884 0.50753 0.25415 0.50807 0.25625 0.51636 0.26267 0.51026 0.25663 0.50748 0.27831 0.50839 0.24000 0.50885 0.26689 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 O O O O 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 H H H -0.271377 -0.250984 -0.265145 -0.243356 0.279926 0.380655 -0.369536 -0.374415 -0.729937 -0.716162 -0.562750 -0.721710 0.292581 -0.262671 -0.667035 0.185007 0.227221 0.228149 0.181321 0.220380 0.219479 0.206310 0.198248 0.304698 0.194947 0.235555 0.243412 0.219033 0.238319 0.235678 0.220966 0.233117 0.214214 0.251608 0.224253 0.00000 -6.41546790e-01 -2.20759708e-02 -6.57373945e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6306 -0.0561 -1.6709 2.3354 -76.6337 -86.3252 -95.1644 1.6517 -2.1680 0.6518 9.4074 -0.2841 -9.1233 1.6517 -2.1680 0.6518 41.4736 -40.5333 41.9105 14.7702 3.2793 6.9615 -3.9785 -15.7193 2.5050 -7.5664 -3440.1332 -905.3081 -632.5997 56.2788 163.8704 -36.9652 -114.1459 174.6481 -104.7091 -723.6741 -702.8548 -262.3019 -59.1117 63.5860 -9.7338 0 -731.1330109 5.9E-9 4.975E-5 6.9941788,-0.2112147,-6.7829641,1.2279719,-1.6118547,0.4845778 C01 [X(C11H20O4)] -0.6415468 -0.022076 -0.6573739 @ 0.000083509 0.000082651 -0.000112320 0.000009765 -0.000009035 -0.000065101 -0.000113821 -0.000146567 0.000093932 -0.000036183 0.000015988 -0.000023308 0.000002140 0.000025814 -0.000016829 -0.000063537 -0.000148645 0.000210881 -0.000028423 0.000021728 -0.000003578 -0.000006438 0.000022190 0.000051887 0.000025409 -0.000014911 -0.000009918 -0.000009366 -0.000031842 0.000011431 -0.000110992 0.000045703 -0.000058596 0.000053841 0.000065634 0.000010981 0.000170268 0.000069193 -0.000080892 0.000087377 0.000101872 0.000031899 -0.000006153 0.000008569 -0.000065745 0.000003748 -0.000017372 -0.000008667 0.000015450 -0.000001625 -0.000016489 0.000004969 0.000002053 -0.000001648 -0.000011722 0.000001831 -0.000014171 -0.000009745 0.000003004 0.000004110 0.000011451 0.000013679 -0.000010071 -0.000008429 -0.000003963 -0.000019658 -0.000030204 0.000009842 0.000006653 0.000002751 0.000009526 -0.000016680 0.000009617 0.000023091 -0.000025588 -0.000008439 0.000010550 0.000029316 0.000021086 -0.000051819 0.000014848 -0.000022325 -0.000004968 0.000006697 -0.000007827 -0.000019798 -0.000014096 -0.000003011 -0.000028403 -0.000008096 -0.000017181 -0.000024238 0.000018239 0.000005516 0.000009608 -0.000000595 -0.000012316 -0.000013603 0.000035283 -0.000010212 -0.000010686 0.000037521 0.000009427 -0.000015051 0.000008367 196.11529999999993 AuxInfo=1/0/N:15,9,10,12,14,11,7,8,13,5,6,4,3,1,2/E:(2,3)(7,8)(14,15)/CRV:9.3,12.1/rA:35OOOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s1s5;s2s5;s5;s5;s6;s6;s3s4s11;s3;s14;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000221909 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:15,9,10,12,14,11,7,8,13,5,6,4,3,1,2/E:(2,3)(7,8)(14,15)/CRV:9.3,12.1/rA:35OOOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s1s5;s2s5;s5;s5;s6;s6;s3s4s11;s3;s14;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11351.inp" -scrdir="/scratch/" chk=000221909-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 000221909 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 16 16 16 16 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000314 0.000103 0.076436 0.029220 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.946773e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1123.2232766498 190 440 190 59 59 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 35 35 35 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 0 196.11529999999993 AuxInfo=1/0/N:15,9,10,12,14,11,7,8,13,5,6,4,3,1,2/E:(2,3)(7,8)(14,15)/CRV:9.3,12.1/rA:35OOOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s1s5;s2s5;s5;s5;s6;s6;s3s4s11;s3;s14;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.436931 0.000000 3.349945 4.395342 0.000000 3.194019 3.212918 2.332449 0.000000 2.507644 2.509475 5.454182 4.247103 0.000000 1.473185 1.473699 3.506758 3.168307 2.956157 0.000000 1.476025 2.868735 4.747128 4.236600 1.550800 2.471814 0.000000 2.868892 1.476335 5.547335 4.247922 1.550774 2.473910 2.483043 0.000000 3.844662 3.847053 6.942502 5.754178 1.546561 4.335235 2.522865 2.524987 0.000000 3.042156 3.041378 5.176480 3.560478 1.547189 3.610998 2.548869 2.542356 2.550060 0.000000 2.407557 2.402987 2.390121 2.487563 4.234478 1.544959 3.758926 3.756534 5.719170 4.455853 0.000000 2.490782 2.487543 4.577523 4.659850 3.782610 1.543624 3.111054 3.112963 4.829096 4.830507 2.551544 0.000000 2.696253 3.128710 1.401819 1.250058 4.426577 2.558373 4.031132 4.336275 5.965187 4.136846 1.522248 3.883371 0.000000 4.367601 5.504784 1.494060 2.761021 6.211540 4.786771 5.593102 6.533985 7.646564 5.608997 3.783744 5.975184 2.459986 0.000000 5.620431 6.293573 2.493466 3.316470 7.321594 5.761581 6.886322 7.453616 8.801985 6.601803 4.519307 6.955507 3.230907 1.531869 0.000000 2.133223 3.303158 5.449888 5.167052 2.198631 2.800169 1.112452 2.780502 2.690054 3.513468 4.226776 2.843959 4.799791 6.429847 7.737338 0.000000 2.050644 3.847410 4.908505 4.554355 2.206411 3.367007 1.103102 3.465241 2.866932 2.752935 4.438577 4.056259 4.413012 5.515309 6.908275 1.799585 0.000000 3.843503 2.048822 6.199816 4.565421 2.204935 3.366780 3.463935 1.103115 2.872334 2.737291 4.430467 4.058804 4.886947 7.091864 7.864446 3.822409 4.344080 0.000000 3.313067 2.137109 6.203462 5.182556 2.197860 2.811904 2.784918 1.112788 2.686465 3.507562 4.233960 2.857120 5.079997 7.312240 8.279773 2.620011 3.824779 1.799563 0.000000 4.682654 4.193391 7.603597 6.135342 2.196182 4.983727 3.496233 2.790069 1.106129 2.804346 6.300349 5.536858 6.510065 8.263478 9.305528 3.720532 3.875256 2.694994 3.019304 0.000000 4.196234 4.685986 7.203560 6.126233 2.197007 4.987746 2.796737 3.498529 1.106194 2.800843 6.304219 5.544742 6.366978 7.748658 8.982345 3.039297 2.697448 3.875169 3.722456 1.783592 0.000000 4.116361 4.122449 7.395213 6.425577 2.213223 4.476423 2.769784 2.779972 1.107479 3.526444 5.975062 4.603308 6.459049 8.242509 9.437216 2.468168 3.239282 3.258781 2.474436 1.790029 1.790232 0.000000 4.046881 3.478955 6.020209 4.126144 2.193834 4.375678 3.513915 2.820907 2.783078 1.106637 5.182145 5.555155 4.877483 6.401051 7.235872 4.362125 3.780778 2.566099 3.791795 2.580875 3.123188 3.810720 0.000000 2.729565 2.687838 4.235292 2.466432 2.198027 3.164408 2.815120 2.768615 3.514106 1.102876 3.669308 4.587853 3.147759 4.651658 5.555737 3.858260 3.086065 3.004724 3.824285 3.806988 3.825337 4.380949 1.789682 0.000000 3.427788 4.023611 5.444080 4.056757 2.196897 4.334354 2.799180 3.510580 2.820406 1.106603 5.130306 5.523211 4.624532 5.661657 6.755758 3.784368 2.547747 3.783440 4.363580 3.184101 2.618128 3.837552 1.789147 1.794707 0.000000 2.858557 3.338656 2.362142 3.327429 5.022833 2.179914 4.266343 4.609442 6.445526 5.367786 1.100671 2.628875 2.145132 3.855937 4.613109 4.565774 4.865227 5.381403 4.914766 7.128478 6.977563 6.585553 6.174531 4.623788 5.941394 0.000000 3.321025 2.430516 3.138680 2.807785 4.705042 2.145415 4.520573 3.901567 6.161624 4.894762 1.103896 2.942095 2.151126 4.441749 4.866963 4.945076 5.310253 4.362856 4.363427 6.591184 6.872148 6.407277 5.430597 4.089902 5.714083 1.797891 0.000000 2.842368 2.756866 5.494297 5.359168 3.467028 2.208853 2.905925 2.826343 4.204788 4.772190 3.521527 1.103064 4.735000 6.821074 7.877326 2.326948 3.895351 3.793476 2.231220 4.918018 4.961774 3.779060 5.432286 4.782061 5.443435 3.704015 3.878929 0.000000 2.690017 3.435369 4.434607 5.041564 4.458698 2.179088 3.441827 4.065954 5.473850 5.464211 2.835814 1.103255 4.077779 5.835450 6.894954 3.093997 4.185121 5.070842 3.819663 6.303412 6.039592 5.211611 6.309569 5.185664 6.002856 2.496886 3.439559 1.788226 0.000000 3.434602 2.763327 4.985922 5.016825 4.555979 2.179384 4.117747 3.570815 5.597153 5.535352 2.750475 1.103681 4.240371 6.440378 7.227792 3.873712 5.104907 4.324595 3.262577 6.168286 6.417030 5.349309 6.132656 5.212293 6.341421 2.785295 2.737859 1.784656 1.797398 0.000000 4.748297 6.237054 2.053825 3.757260 6.766550 5.330090 5.938705 7.204632 8.133778 6.270809 4.413137 6.359977 3.283122 1.101961 2.197686 6.692231 5.729038 7.864206 7.901515 8.847497 8.141741 8.669199 7.149832 5.407998 6.197460 4.258707 5.189171 7.191100 6.037069 6.897295 0.000000 4.156522 5.305030 2.120515 2.450349 5.655183 4.767880 5.182116 6.155394 7.025967 4.857797 4.031726 6.101432 2.577855 1.104282 2.189224 6.130963 4.998100 6.648446 7.021203 7.591908 7.045723 7.726569 5.615077 3.943846 4.796400 4.341325 4.712175 6.823099 6.080135 6.665381 1.809524 0.000000 6.450067 7.231851 3.446594 4.132220 8.047463 6.732671 7.629574 8.310289 9.476127 7.195412 5.567110 7.964308 4.208373 2.171651 1.106073 8.527234 7.527027 8.690142 9.179651 9.963781 9.559664 10.173596 7.798224 6.186717 7.218835 5.669967 5.943076 8.851396 7.881052 8.289423 2.535917 2.556394 0.000000 5.619995 5.874658 2.804387 2.840694 7.053179 5.588079 6.841784 7.053542 8.546280 6.250419 4.344937 6.868258 3.051322 2.180886 1.102659 7.732276 6.975509 7.327887 7.936715 8.934783 8.811409 9.224699 6.747968 5.164317 6.525978 4.654390 4.487737 7.768431 6.978842 7.052671 3.109434 2.509623 1.789671 0.000000 6.049112 6.685104 2.724451 3.989640 7.951466 6.035377 7.415547 7.950787 9.461436 7.387780 4.650603 7.056615 3.626266 2.184209 1.103931 8.165969 7.512192 8.409148 8.688312 10.004329 9.702275 10.007800 8.052808 6.335204 7.612045 4.527127 4.923922 8.055314 6.903982 7.220253 2.554540 3.106455 1.790193 1.796184 0.000000 C11H20O4 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 0 196.11529999999993 AuxInfo=1/0/N:15,9,10,12,14,11,7,8,13,5,6,4,3,1,2/E:(2,3)(7,8)(14,15)/CRV:9.3,12.1/rA:35OOOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s1s5;s2s5;s5;s5;s6;s6;s3s4s11;s3;s14;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0703481 0.3450952 0.3064135 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= 8515 NPrTT= 42570 LenC2= 7883 LenP2D= 25820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.06D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -730.758891454486 -730.883123705552 -0.124232251066 -730.944367583692 -0.061243878141 -730.384258600489 0.560108983203 -731.085247922642 -0.700989322153 -731.129209917067 -0.043961994425 -731.132640627702 -0.003430710635 -731.132798511055 -0.000157883353 -731.132816003025 -0.000017491970 -731.132850226845 -0.000034223820 -731.132850256626 -0.000000029781 -731.132850549050 -0.000000292425 -731.132850716573 -0.000000167523 -731.132850773854 -0.000000057280 -731.132850774811 -0.000000000957 -731.132850774917 -0.000000000106 -731.132850774912 0.000000000005 -731.132850775 17 7.276047653940e+02 -3.955525829938e+03 1.373564937119e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 939524096 MDV= 774764992 LenX= 774764992 LenY= 774728451 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= 18145 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123635. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.73D-15 1.00D-09 XBig12= 1.25D+02 3.34D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.73D-15 1.00D-09 XBig12= 3.93D+01 2.10D+00. 105 vectors produced by pass 2 Test12= 7.73D-15 1.00D-09 XBig12= 7.32D-02 2.31D-02. 105 vectors produced by pass 3 Test12= 7.73D-15 1.00D-09 XBig12= 1.86D-05 3.67D-04. 51 vectors produced by pass 4 Test12= 7.73D-15 1.00D-09 XBig12= 1.16D-09 3.18D-06. 3 vectors produced by pass 5 Test12= 7.73D-15 1.00D-09 XBig12= 1.17D-13 2.59D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 474 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.862 1.285 127.596 4.352 0.820 110.901 211.669 6.232 205.819 16.279 11.192 201.080 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2132.100S Fri Dec 1 10:11:40 2017 -18.79207 -18.76383 -18.76111 -18.74653 -10.01852 -10.00882 -9.94626 -9.94200 -9.94048 -9.91512 -9.90715 -9.89356 -9.89114 -9.88682 -9.86723 -0.99288 -0.96546 -0.91578 -0.90213 -0.75491 -0.71301 -0.68862 -0.65075 -0.61734 -0.61394 -0.61166 -0.57715 -0.53504 -0.49284 -0.46806 -0.45741 -0.44954 -0.43260 -0.41439 -0.40831 -0.40531 -0.39151 -0.38245 -0.37923 -0.36978 -0.35821 -0.35692 -0.34999 -0.34715 -0.33796 -0.33536 -0.33301 -0.31771 -0.31144 -0.30921 -0.30826 -0.28965 -0.28390 -0.27252 -0.25525 -0.24313 -0.21859 -0.20871 -0.20481 -0.03500 0.05509 0.06176 0.06333 0.07047 0.09911 0.10288 0.11118 0.11418 0.11494 0.12151 0.12809 0.13392 0.13699 0.14091 0.14815 0.15010 0.15985 0.16137 0.16763 0.16847 0.17046 0.17581 0.18701 0.19179 0.19743 0.20148 0.20442 0.20924 0.21384 0.21730 0.22190 0.22803 0.23710 0.25022 0.26537 0.26669 0.27738 0.28210 0.28751 0.29608 0.30514 0.31429 0.32015 0.32279 0.32870 0.35038 0.35194 0.35867 0.36501 0.37763 0.39275 0.39376 0.39937 0.40357 0.42116 0.42770 0.45095 0.46277 0.47244 0.48607 0.49232 0.51089 0.52947 0.54297 0.55516 0.59169 0.60774 0.61295 0.69068 0.70538 0.75101 0.80599 0.81173 0.81579 0.84321 0.84608 0.86582 0.87470 0.88553 0.93205 0.93409 0.94488 0.95310 0.96525 0.98472 1.00061 1.00777 1.01858 1.03407 1.06791 1.08122 1.08480 1.08988 1.09231 1.11734 1.12981 1.13385 1.13921 1.14502 1.16563 1.17043 1.18715 1.23269 1.25682 1.26935 1.27285 1.29952 1.34274 1.38571 1.42107 1.47270 1.70564 1.73669 1.78056 1.83479 22.40208 22.46646 22.49387 22.52841 22.58910 22.61955 22.62195 22.63515 22.66220 22.67012 22.68522 41.52108 41.54724 41.57767 41.58943 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 O O O O 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 H H H -0.271626 -0.251173 -0.265155 -0.243362 0.280357 0.381276 -0.369521 -0.374635 -0.729965 -0.716336 -0.562341 -0.722146 0.292421 -0.262620 -0.667068 0.184963 0.227184 0.228179 0.181286 0.220364 0.219473 0.206301 0.198271 0.304713 0.194938 0.235489 0.243344 0.219099 0.238374 0.235766 0.220958 0.233108 0.214217 0.251607 0.224259 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 O O O O C C C C C C C C C C C -0.271626 -0.251173 -0.265155 -0.243362 0.280357 0.381276 0.042626 0.034830 -0.083828 -0.018414 -0.083508 -0.028907 0.292421 0.191447 0.023015 0.00000 -5.53250292e-01 3.41214930e-01 6.49195170e-01 1.52862310e+02 1.28513265e+00 1.27596387e+02 4.35153868e+00 8.20435028e-01 1.10900785e+02 -16.2719 -6.9318 -0.0004 0.0003 0.0007 10.7538 20.0587 41.2245 44.4180 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9457 40.7889 44.2317 87.3760 108.6626 140.8796 165.6868 188.5161 196.1797 206.6718 221.6516 232.3671 241.1732 276.2772 281.6970 300.5447 340.8905 355.8009 394.6367 402.2135 405.6655 424.2340 462.6747 485.5428 516.6696 582.5421 642.3500 688.6986 718.2441 744.2927 771.5270 792.2419 814.1432 884.6751 895.8736 919.7139 930.1319 934.9630 946.1448 947.1907 963.8309 997.8554 1020.6497 1022.6807 1039.1487 1063.4353 1093.7337 1097.6557 1148.9151 1156.8235 1173.4542 1200.9925 1206.0404 1232.3610 1248.1302 1275.6631 1277.4738 1307.4623 1332.1033 1333.5032 1357.3184 1359.5545 1374.1495 1380.9921 1386.4483 1403.0843 1433.2341 1452.6139 1455.4710 1455.7673 1462.7546 1465.1599 1467.6451 1477.3943 1480.6793 1481.9688 1484.9514 1495.6019 1650.9960 2935.3393 2945.6620 2965.7223 2974.5521 2991.2696 2998.8366 3027.0065 3038.6708 3058.0383 3060.0780 3065.4338 3070.8601 3071.4074 3085.4897 3091.7195 3097.3055 3097.6577 3101.5287 3114.6806 3117.4810 3.7758 3.4088 3.0610 4.5933 3.9116 4.0026 2.6569 1.0199 1.4167 1.1932 1.3628 2.1908 2.4431 2.4678 2.3199 2.5655 2.4368 3.0870 2.4311 1.8478 2.0698 3.4052 4.4183 5.2439 3.9864 4.3909 4.5009 4.4188 4.0370 3.2677 3.4678 2.0508 1.7968 2.6800 1.9292 2.1535 2.0032 1.5698 1.7718 1.4524 4.3086 2.8412 1.4453 3.0865 2.4554 1.8773 2.5405 2.7676 3.7559 1.6981 1.8908 2.1968 1.3148 1.5913 2.2714 2.1853 1.1187 1.7457 1.3996 1.3117 1.3543 1.3738 1.2175 1.1993 1.2337 1.2033 1.0914 1.0699 1.0745 1.0917 1.0436 1.0539 1.0502 1.0557 1.0716 1.0576 1.0517 1.0583 9.4355 1.0675 1.0669 1.0360 1.0374 1.0360 1.0352 1.0593 1.0601 1.0986 1.0988 1.0976 1.0964 1.0966 1.0976 1.1031 1.0992 1.0990 1.1008 1.1014 1.1054 0.0008 0.0033 0.0035 0.0207 0.0272 0.0468 0.0430 0.0214 0.0321 0.0300 0.0394 0.0697 0.0837 0.1110 0.1085 0.1365 0.1668 0.2303 0.2231 0.1761 0.2007 0.3611 0.5573 0.7284 0.6270 0.8779 1.0942 1.2349 1.2270 1.0666 1.2162 0.7584 0.7017 1.2358 0.9122 1.0733 1.0211 0.8085 0.9345 0.7677 2.3582 1.6668 0.8871 1.9019 1.5622 1.2509 1.7906 1.9646 2.9210 1.3389 1.5340 1.8669 1.1267 1.4239 2.0848 2.0953 1.0757 1.7582 1.4633 1.3742 1.4701 1.4961 1.3545 1.3475 1.3972 1.3957 1.3209 1.3301 1.3411 1.3631 1.3157 1.3330 1.3328 1.3576 1.3842 1.3685 1.3664 1.3947 15.1533 5.4190 5.4543 5.3686 5.4080 5.4618 5.4852 5.7189 5.7671 6.0529 6.0625 6.0768 6.0919 6.0952 6.1566 6.2127 6.2127 6.2133 6.2391 6.2956 6.3293 2.0702 0.7818 0.2933 3.4157 0.7030 0.6903 0.6399 0.0081 0.3683 1.7884 0.5379 2.6819 3.1704 1.8648 1.3597 12.3971 0.4172 9.5711 0.0994 1.4824 1.2498 3.9727 8.9865 5.0020 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