Gaussian 09 GINC-KIMIK2075 CBGUSER 000020218 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:10,11,12,7,6,5,9,8,3,4,2,1/E:(1,2)/CRV:7.3,8.3,11.1,12.1/rA:26O1O1CCCCCC3C3CCCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s4s7;s2s5s6;s3;s3;s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32462.inp" -scrdir="/scratch/" chk=000020218.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000020218 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 10 10 10 11 11 11 12 12 12 8 9 4 5 10 11 6 8 12 7 9 13 9 14 15 8 16 17 18 19 20 21 22 23 24 25 26 1.2212 1.221 1.5577 1.5507 1.5421 1.5421 1.5498 1.5377 1.5106 1.5415 1.5271 1.0904 1.5216 1.0935 1.0923 1.5234 1.093 1.0919 1.0962 1.0933 1.0956 1.0959 1.096 1.0935 1.0957 1.0944 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 10 3 3 3 6 6 8 3 3 3 7 7 9 4 4 4 9 9 14 5 5 5 8 8 16 1 1 4 2 2 5 3 3 3 18 18 19 3 3 3 21 21 22 4 4 4 24 24 25 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 10 11 10 11 11 6 8 12 8 12 12 7 9 13 9 13 13 9 14 15 14 15 15 8 16 17 16 17 17 4 7 7 5 6 6 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 93.3329 115.2629 114.4121 113.0105 113.9956 106.7219 104.5284 99.5102 117.5062 104.2367 114.5364 114.5978 105.0087 99.9319 116.2102 104.54 116.0294 113.2658 98.5992 112.7365 112.9505 110.2303 110.3833 111.2765 98.6468 112.8898 112.4659 110.4069 110.3368 111.4247 125.9985 124.8295 109.1568 125.3843 125.2401 109.3401 110.326 114.0465 110.769 106.5737 107.698 107.1364 110.4269 110.7129 113.9083 107.6933 107.2887 106.5298 110.8119 111.3987 111.4648 107.7922 107.0134 108.1724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 4 4 4 5 5 5 11 11 11 4 4 4 5 5 5 10 10 10 3 3 3 8 8 8 12 12 12 3 3 6 6 12 12 3 3 3 6 6 6 8 8 8 3 3 3 9 9 9 13 13 13 3 3 7 7 13 13 4 4 14 14 15 15 5 5 16 16 17 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 6 8 12 6 8 12 6 8 12 7 9 13 7 9 13 7 9 13 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 9 14 15 9 14 15 9 14 15 1 7 1 7 1 7 24 25 26 24 25 26 24 25 26 8 16 17 8 16 17 8 16 17 2 6 2 6 2 6 2 5 2 5 2 5 1 4 1 4 1 4 55.8289 -51.6891 -175.9571 -61.5875 -169.1055 66.6265 174.1089 66.5909 -57.6771 56.2034 -51.9055 -174.125 175.4903 67.3814 -54.8381 -62.4221 -170.5311 67.2495 174.2551 54.3619 -66.5883 68.5756 -51.3176 -172.2678 -57.5047 -177.3979 61.6519 -166.0601 74.7601 -45.2632 -60.2815 -179.4614 60.5154 65.2044 -53.9754 -173.9987 -35.71 -151.9775 80.8141 68.2851 -47.9823 -175.1908 -165.7079 78.0247 -49.1838 -147.6787 33.6878 104.5679 -74.0656 -21.4004 159.9661 179.8444 -60.1524 60.7793 -56.8842 63.119 -175.9493 63.5334 -176.4634 -55.5317 -36.0604 -152.6147 80.2534 68.6548 -47.8995 -175.0314 -165.8387 77.607 -49.5249 -148.1189 33.9602 103.3984 -74.5226 -23.8303 158.2487 -177.1951 0.7296 -59.0103 118.9144 64.3218 -117.7535 -177.8501 0.8031 -59.4027 119.2505 64.2074 -117.1395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4932 LenP2D= 17775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.45D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00236 0.00239 0.00491 0.00691 0.01527 0.01820 0.02575 0.02944 0.03697 0.04232 0.04378 0.04920 0.05083 0.05188 0.05233 0.05258 0.05511 0.05573 0.05608 0.05615 0.05715 0.05775 0.06066 0.07820 0.08005 0.08148 0.08529 0.08947 0.09370 0.10881 0.12510 0.14221 0.15922 0.15947 0.15965 0.16000 0.16003 0.16014 0.16093 0.16233 0.16497 0.19744 0.22005 0.24095 0.24833 0.25082 0.26350 0.26734 0.27168 0.28433 0.28730 0.29119 0.29569 0.29951 0.31801 0.33859 0.34113 0.34154 0.34164 0.34172 0.34219 0.34294 0.34329 0.34447 0.34490 0.34596 0.34701 0.34756 0.36143 0.90383 0.94848 RFO step: Lambda=-1.69196047D-07. 1 2 0.00083911 0.00000078 0.00000075 0.00000010 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 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 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 2.36478 2.36492 3.01028 2.98296 2.92117 2.92218 2.97217 2.92698 2.88152 2.95508 2.90343 2.07770 2.91929 2.08881 2.08876 2.91978 2.08765 2.08686 2.09011 2.08627 2.08917 2.08936 2.08904 2.08646 2.08732 2.08879 2.08720 1.64458 1.99491 1.97188 1.96562 1.98930 1.89136 1.77680 1.75016 2.08189 1.79509 2.01266 2.00422 1.79673 1.76997 2.04523 1.82012 2.00851 1.99147 1.80158 1.98685 1.94267 1.94131 1.92659 1.86581 1.78216 1.99217 1.95379 1.94352 1.92315 1.86934 2.21217 2.20537 1.86560 2.22787 2.20884 1.84636 1.91571 1.98212 1.93164 1.86931 1.87639 1.88472 1.92756 1.92121 1.98171 1.87461 1.88388 1.87089 1.92585 1.94261 1.94472 1.88906 1.86555 1.89347 0.92044 -0.92252 -3.12567 -1.12448 -2.96744 1.11259 2.98504 1.14207 -1.06108 0.93984 -0.94058 -3.12031 3.00882 1.12840 -1.05133 -1.11045 -2.99086 1.11259 3.08007 0.98837 -1.13478 1.22988 -0.86181 -2.98497 -0.98723 -3.07893 1.08111 -2.94555 1.27058 -0.82680 -1.09486 3.12126 1.02388 1.10853 -0.95853 -3.05590 -0.56842 -2.67494 1.49816 1.23920 -0.86733 -2.97741 -2.84897 1.32769 -0.78239 -2.54450 0.60685 1.91047 -1.22137 -0.29000 2.86135 3.07295 -1.11262 1.00343 -1.08705 1.01057 3.12662 0.99589 3.09351 -1.07363 -0.59230 -2.69169 1.46436 1.24984 -0.84955 -2.97669 -2.83838 1.34542 -0.78172 -2.52650 0.63025 1.89456 -1.23188 -0.31112 2.84563 3.12254 -0.03399 -1.02337 2.10328 1.04480 -2.11173 3.13490 -0.01640 -1.01528 2.11661 1.05646 -2.09484 0.00002 0.00004 -0.00004 0.00000 0.00002 0.00000 -0.00002 0.00006 0.00003 -0.00007 0.00006 0.00000 0.00003 -0.00001 0.00004 0.00006 -0.00002 0.00004 0.00000 -0.00004 0.00000 -0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00004 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00004 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00004 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00002 -0.00002 -0.00003 0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00000 -0.00001 0.00004 0.00004 -0.00004 -0.00006 0.00000 -0.00001 -0.00002 0.00008 -0.00001 0.00000 0.00008 0.00003 0.00008 0.00003 0.00003 0.00011 0.00002 0.00003 0.00003 0.00004 0.00003 0.00003 0.00002 0.00005 0.00001 0.00005 0.00001 0.00005 -0.00002 -0.00005 -0.00004 -0.00013 0.00016 0.00006 -0.00005 0.00003 0.00000 -0.00002 -0.00002 -0.00004 0.00000 0.00003 0.00005 -0.00004 0.00001 -0.00001 0.00012 -0.00010 0.00006 0.00000 -0.00006 0.00000 0.00011 -0.00004 0.00005 -0.00007 -0.00005 0.00001 0.00002 -0.00003 -0.00001 0.00003 -0.00001 -0.00008 -0.00003 0.00004 0.00004 0.00002 0.00002 0.00005 -0.00006 -0.00007 0.00003 0.00002 0.00004 -0.00002 0.00004 -0.00013 0.00003 0.00004 0.00004 -0.00006 -0.00006 -0.00002 -0.00003 -0.00004 0.00001 -0.00020 -0.00020 -0.00016 0.00008 0.00004 0.00001 0.00007 0.00003 0.00000 0.00015 0.00011 0.00008 0.00012 0.00015 0.00013 0.00010 0.00013 0.00010 0.00018 0.00021 0.00018 -0.00012 -0.00014 -0.00010 -0.00016 -0.00019 -0.00015 -0.00019 -0.00021 -0.00017 0.00011 -0.00002 0.00006 0.00007 -0.00006 0.00002 0.00004 -0.00009 -0.00001 -0.00012 0.00000 -0.00017 -0.00005 -0.00013 -0.00001 0.00016 0.00021 0.00020 0.00025 0.00030 0.00029 0.00023 0.00027 0.00026 -0.00003 -0.00015 -0.00014 -0.00003 -0.00015 -0.00014 -0.00001 -0.00012 -0.00011 -0.00001 0.00002 0.00002 0.00005 0.00003 0.00006 -0.00005 -0.00008 0.00011 0.00009 0.00007 0.00005 0.00014 0.00002 0.00029 0.00017 0.00022 0.00010 0.00001 0.00003 -0.00022 0.00002 0.00005 0.00000 -0.00003 0.00023 0.00009 -0.00019 0.00014 0.00000 0.00012 -0.00006 0.00007 0.00023 -0.00007 0.00007 0.00000 -0.00009 -0.00001 -0.00003 0.00003 -0.00007 -0.00004 -0.00005 0.00002 -0.00005 0.00020 -0.00012 0.00005 0.00010 -0.00016 0.00029 0.00003 0.00023 -0.00034 0.00000 -0.00024 0.00020 0.00016 0.00009 -0.00021 -0.00015 -0.00008 0.00003 0.00032 -0.00017 0.00005 -0.00004 -0.00019 -0.00004 0.00033 -0.00009 0.00006 -0.00014 -0.00012 0.00007 0.00006 -0.00013 0.00006 0.00012 -0.00018 -0.00002 -0.00009 0.00011 0.00000 -0.00005 0.00005 0.00001 0.00009 -0.00015 -0.00006 0.00009 0.00002 -0.00018 0.00013 -0.00003 0.00008 0.00004 -0.00003 -0.00032 -0.00005 0.00009 -0.00042 -0.00015 0.00000 -0.00026 0.00001 0.00015 -0.00004 0.00007 -0.00001 0.00018 0.00029 0.00021 0.00009 0.00020 0.00012 0.00128 0.00136 0.00128 0.00120 0.00127 0.00119 0.00115 0.00122 0.00114 0.00163 0.00164 0.00164 0.00157 0.00158 0.00158 0.00158 0.00159 0.00160 0.00039 0.00014 0.00028 0.00041 0.00016 0.00031 -0.00014 -0.00039 -0.00025 0.00022 0.00026 -0.00002 0.00003 0.00038 0.00043 -0.00257 -0.00251 -0.00248 -0.00193 -0.00188 -0.00185 -0.00259 -0.00253 -0.00250 0.00024 0.00003 0.00001 0.00042 0.00021 0.00019 0.00007 -0.00015 -0.00017 0.00015 0.00020 -0.00006 -0.00001 0.00034 0.00039 -0.00034 -0.00039 0.00008 0.00003 -0.00015 -0.00020 -0.00024 -0.00029 0.00015 0.00010 -0.00005 -0.00009 0.00004 0.00008 -0.00025 -0.00004 0.00005 -0.00001 -0.00005 0.00031 0.00008 -0.00019 0.00022 0.00003 0.00021 -0.00004 0.00010 0.00033 -0.00005 0.00011 0.00003 -0.00005 0.00001 0.00000 0.00004 -0.00003 -0.00003 0.00000 0.00003 0.00000 0.00018 -0.00016 0.00001 -0.00003 0.00000 0.00035 -0.00002 0.00026 -0.00033 -0.00003 -0.00026 0.00016 0.00016 0.00012 -0.00016 -0.00019 -0.00007 0.00002 0.00044 -0.00027 0.00011 -0.00003 -0.00025 -0.00005 0.00043 -0.00013 0.00011 -0.00022 -0.00016 0.00008 0.00008 -0.00016 0.00004 0.00015 -0.00020 -0.00009 -0.00012 0.00014 0.00003 -0.00003 0.00006 0.00005 0.00004 -0.00022 -0.00003 0.00011 0.00006 -0.00020 0.00017 -0.00015 0.00010 0.00008 0.00001 -0.00038 -0.00011 0.00008 -0.00045 -0.00018 0.00001 -0.00046 -0.00019 -0.00001 0.00004 0.00011 0.00000 0.00025 0.00032 0.00021 0.00024 0.00031 0.00020 0.00141 0.00151 0.00141 0.00129 0.00140 0.00129 0.00133 0.00143 0.00132 0.00151 0.00150 0.00154 0.00140 0.00139 0.00143 0.00140 0.00138 0.00142 0.00050 0.00012 0.00034 0.00048 0.00011 0.00033 -0.00011 -0.00048 -0.00026 0.00009 0.00026 -0.00019 -0.00002 0.00025 0.00041 -0.00240 -0.00230 -0.00228 -0.00168 -0.00158 -0.00155 -0.00236 -0.00226 -0.00223 0.00021 -0.00012 -0.00013 0.00039 0.00006 0.00005 0.00006 -0.00027 -0.00028 0.00014 0.00022 -0.00004 0.00004 0.00037 0.00045 -0.00039 -0.00047 0.00020 0.00012 -0.00007 -0.00015 -0.00010 -0.00027 0.00044 0.00027 0.00017 0.00000 2.36483 2.36499 3.01002 2.98292 2.92122 2.92217 2.97212 2.92728 2.88160 2.95489 2.90365 2.07773 2.91950 2.08878 2.08886 2.92011 2.08760 2.08697 2.09014 2.08622 2.08918 2.08935 2.08909 2.08644 2.08729 2.08879 2.08723 1.64458 1.99510 1.97171 1.96563 1.98927 1.89136 1.77715 1.75014 2.08215 1.79476 2.01264 2.00397 1.79690 1.77013 2.04535 1.81997 2.00831 1.99140 1.80160 1.98729 1.94240 1.94142 1.92656 1.86556 1.78211 1.99261 1.95366 1.94363 1.92293 1.86918 2.21225 2.20545 1.86544 2.22792 2.20899 1.84616 1.91561 1.98200 1.93178 1.86934 1.87637 1.88479 1.92761 1.92125 1.98149 1.87457 1.88399 1.87096 1.92564 1.94277 1.94457 1.88917 1.86563 1.89348 0.92006 -0.92263 -3.12560 -1.12492 -2.96762 1.11260 2.98458 1.14188 -1.06108 0.93988 -0.94046 -3.12031 3.00907 1.12873 -1.05112 -1.11022 -2.99056 1.11278 3.08147 0.98988 -1.13337 1.23117 -0.86042 -2.98367 -0.98591 -3.07750 1.08243 -2.94403 1.27208 -0.82526 -1.09346 3.12265 1.02531 1.10993 -0.95715 -3.05448 -0.56792 -2.67482 1.49850 1.23968 -0.86722 -2.97708 -2.84908 1.32721 -0.78266 -2.54440 0.60711 1.91028 -1.22139 -0.28975 2.86176 3.07054 -1.11492 1.00115 -1.08873 1.00900 3.12506 0.99353 3.09126 -1.07586 -0.59209 -2.69181 1.46423 1.25023 -0.84949 -2.97663 -2.83832 1.34515 -0.78200 -2.52636 0.63047 1.89452 -1.23184 -0.31075 2.84608 3.12215 -0.03446 -1.02317 2.10340 1.04473 -2.11188 3.13479 -0.01667 -1.01484 2.11688 1.05663 -2.09483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000020 0.003603 0.000839 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.173700e-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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 10 10 10 11 11 11 12 12 12 8 9 4 5 10 11 6 8 12 7 9 13 9 14 15 8 16 17 18 19 20 21 22 23 24 25 26 1.2514 1.2515 1.593 1.5785 1.5458 1.5464 1.5728 1.5489 1.5248 1.5638 1.5364 1.0995 1.5448 1.1054 1.1053 1.5451 1.1047 1.1043 1.106 1.104 1.1055 1.1056 1.1055 1.1041 1.1046 1.1053 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 4 4 4 5 5 10 3 3 3 6 6 8 3 3 3 7 7 9 4 4 4 9 9 14 5 5 5 8 8 16 1 1 4 2 2 5 3 3 3 18 18 19 3 3 3 21 21 22 4 4 4 24 24 25 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 10 11 10 11 11 6 8 12 8 12 12 7 9 13 9 13 13 9 14 15 14 15 15 8 16 17 16 17 17 4 7 7 5 6 6 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 94.2273 114.3001 112.9802 112.6215 113.9785 108.3671 101.8031 100.2767 119.2837 102.8514 115.3171 114.8335 102.9453 101.4117 117.1833 104.2854 115.0789 114.1026 103.2227 113.8384 111.3067 111.2288 110.3857 106.9032 102.11 114.1432 111.9437 111.3555 110.1883 107.1053 126.7479 126.3583 106.8912 127.6477 126.5574 105.7887 109.7618 113.5672 110.6747 107.1036 107.5093 107.9867 110.4409 110.0775 113.5438 107.4071 107.9386 107.1943 110.3428 111.3032 111.4241 108.2354 106.8881 108.4878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 4 4 4 5 5 5 11 11 11 4 4 4 5 5 5 10 10 10 3 3 3 8 8 8 12 12 12 3 3 6 6 12 12 3 3 3 6 6 6 8 8 8 3 3 3 9 9 9 13 13 13 3 3 7 7 13 13 4 4 14 14 15 15 5 5 16 16 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 8 8 8 8 8 6 8 12 6 8 12 6 8 12 7 9 13 7 9 13 7 9 13 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 9 14 15 9 14 15 9 14 15 1 7 1 7 1 7 24 25 26 24 25 26 24 25 26 8 16 17 8 16 17 8 16 17 2 6 2 6 2 6 2 5 2 5 2 5 1 4 1 4 1 52.7375 -52.8565 -179.0878 -64.4278 -170.0218 63.7469 171.0301 65.436 -60.7953 53.8486 -53.891 -178.7806 172.3925 64.6528 -60.2367 -63.6243 -171.3639 63.7465 176.4748 56.6295 -65.0181 70.467 -49.3783 -171.0259 -56.5643 -176.4095 61.9429 -168.7674 72.7986 -47.3721 -62.7311 178.8349 58.6642 63.5143 -54.9197 -175.0904 -32.568 -153.2629 85.8381 71.0007 -49.6941 -170.5932 -163.234 76.0712 -44.8278 -145.7889 34.7702 109.4619 -69.9791 -16.6158 163.9433 176.0668 -63.7484 57.492 -62.2832 57.9017 179.1421 57.0605 177.2453 -61.5142 -33.9365 -154.2225 83.9016 71.6103 -48.6757 -170.5516 -162.6273 77.0867 -44.7892 -144.7576 36.1107 108.5503 -70.5814 -17.8256 163.0427 178.9086 -1.9473 -58.6348 120.5093 59.8625 -120.9934 179.6163 -0.9399 -58.1711 121.2727 60.5309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:10,11,12,7,6,5,9,8,3,4,2,1/E:(1,2)/CRV:7.3,8.3,11.1,12.1/rA:26O1O1CCCCCC3C3CCCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s4s7;s2s5s6;s3;s3;s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.822321 0.000000 3.495182 3.487796 0.000000 2.462426 3.526554 1.557681 0.000000 3.520794 2.445894 1.550733 2.260975 0.000000 3.306281 2.439295 2.457546 1.549821 2.487218 0.000000 2.436660 3.282689 2.453346 2.494540 1.541453 2.998493 0.000000 1.221245 3.817254 2.362716 1.537710 2.324415 2.436940 1.523398 0.000000 3.823767 1.221033 2.356625 2.328592 1.527095 1.521579 2.426941 2.733464 0.000000 4.920646 3.776188 1.542120 2.618174 2.579247 2.998106 3.868008 3.807781 2.911472 0.000000 3.796716 4.895957 1.542126 2.605785 2.593829 3.884601 2.983384 2.928794 3.793136 2.474833 0.000000 2.941909 4.880028 2.623293 1.510581 3.719029 2.574531 3.844584 2.565180 3.733748 3.278083 3.181623 0.000000 4.497930 2.696579 2.255541 3.302811 1.090422 3.434603 2.245064 3.338865 2.199209 2.883826 2.991434 4.709054 0.000000 3.131694 2.788504 3.400084 2.215345 3.216349 1.093517 3.297348 2.598413 2.159097 4.086504 4.714586 3.014819 4.182261 0.000000 4.268670 2.819981 2.898555 2.217071 3.208765 1.092335 3.999064 3.429605 2.160138 2.872291 4.352117 2.805191 4.012970 1.804401 0.000000 2.789173 3.107966 3.397690 3.227622 2.209415 3.301190 1.093042 2.162568 2.593378 4.697265 4.070683 4.590630 2.743925 3.314229 4.344307 0.000000 2.814615 4.239278 2.884618 3.211090 2.203360 3.996699 1.091938 2.160856 3.414774 4.322352 2.839718 4.387799 2.575809 4.341295 4.953902 1.805273 0.000000 5.675225 4.185790 2.180446 3.552327 2.901458 3.931721 4.274408 4.525766 3.495865 1.096244 2.684705 4.287014 2.793175 5.013369 3.850987 5.103157 4.550303 0.000000 5.285051 3.209805 2.224262 2.894371 2.824977 2.679355 4.210553 4.162365 2.583190 1.093266 3.469201 3.619840 3.125498 3.746472 2.275064 4.847308 4.865344 1.755197 0.000000 5.245919 4.722883 2.185553 2.936513 3.524165 3.511537 4.631114 4.274040 3.805087 1.095581 2.726041 3.059635 3.923585 4.552590 3.213854 5.524759 5.026654 1.769822 1.761069 0.000000 4.689230 5.163985 2.181470 3.534237 2.854553 4.620964 3.414813 3.769368 4.211654 2.751848 1.095898 4.238146 2.835599 5.503946 5.049356 4.445027 3.087721 2.503401 3.755945 3.138201 0.000000 4.300645 5.670771 2.185189 2.986915 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2.499960 1.782081 0.000000 3.189021 5.359259 2.230303 2.823677 2.915022 4.193597 2.677337 2.571088 4.203562 3.501275 1.104109 3.449297 3.373496 4.860453 4.887003 3.744555 2.296610 3.764851 4.406714 3.773557 1.787030 1.778414 0.000000 2.837959 5.383249 3.619326 2.171684 4.476107 2.896184 4.284812 2.831162 4.302660 4.310975 4.223999 1.104561 5.546741 2.935241 3.112685 4.858185 4.942090 5.359623 4.492106 4.110379 5.305874 4.097256 4.229561 0.000000 4.062694 5.172491 3.007557 2.184392 4.251088 2.877599 4.657459 3.545239 4.116204 3.073934 3.697248 1.105340 5.177034 3.457221 2.622590 5.425260 5.297549 4.122033 3.274972 2.576715 4.646889 3.344577 4.155845 1.790511 0.000000 3.081504 5.828859 2.963515 2.185268 4.225413 3.572982 4.150748 2.881761 4.609132 3.680153 2.964272 1.104498 5.148469 4.044266 3.838475 5.032239 4.485188 4.553410 4.276457 3.301909 4.040351 2.546518 3.014862 1.774483 1.793309 0.000000 1.1983893 0.9716277 0.8266073 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4923 LenP2D= 17691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.61D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -538.876945486021 -538.983559177126 -0.106613691105 -539.072811516927 -0.089252339800 -538.529361744574 0.543449772353 -539.142249999139 -0.612888254565 -539.185490790703 -0.043240791564 -539.189405116160 -0.003914325458 -539.189463813785 -0.000058697625 -539.189468804810 -0.000004991025 -539.189675521195 -0.000206716385 -539.189675096481 0.000000424714 -539.189676097322 -0.000001000841 -539.189676300976 -0.000000203655 -539.189676314450 -0.000000013474 -539.189676316079 -0.000000001628 -539.189676316169 -0.000000000090 -539.189676316173 -0.000000000004 -539.189676316 17 5.372566835851e+02 -2.790759240909e+03 9.472497094734e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.16620953e-01 -1.24636806e+00 -1.56373005e-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 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.037493555 0.028435991 0.008045331 -0.047820944 0.015434679 0.000658366 -0.000692080 -0.013400524 -0.006244156 0.017057460 -0.007775176 0.010952141 -0.010470986 -0.008125119 -0.004389986 0.006421563 -0.002434229 -0.017097112 -0.005063324 -0.008967080 0.008250111 -0.013768372 -0.010013968 -0.000977640 0.011215971 -0.004518058 -0.003928428 -0.000184424 0.003540593 0.001047129 0.000604810 0.003226446 0.001987601 0.004923758 0.001975093 0.001524012 -0.004652329 -0.000335795 -0.004341091 -0.000925582 0.004154400 0.007019986 -0.000591943 -0.001638576 0.007390936 -0.000855640 0.006469228 -0.005481344 0.001643639 0.002343538 -0.007277119 -0.001461935 -0.003191587 -0.005073608 -0.005840615 0.003105215 0.004144221 0.004499039 -0.003747826 0.002641333 -0.003252629 -0.003393788 -0.004086786 0.002572974 -0.004342768 0.003208083 0.004351269 0.005967014 -0.002531016 0.002113310 0.004335402 0.003205440 -0.002859746 -0.005361508 0.003959308 0.005543200 -0.001741597 -0.002605711 0.047820944 0.009751217 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -539.200638812363 -539.200648959119 -0.000010146756 -539.200648414866 0.000000544253 -539.200649039809 -0.000000624942 -539.200649057268 -0.000000017459 -539.200649057956 -0.000000000688 -539.200649058059 -0.000000000103 -539.200649058080 -0.000000000021 -539.200649058089 -0.000000000009 -539.200649058 9 5.365186731216e+02 -2.768071424053e+03 9.363747673066e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 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 O O O O O O O O O O O O O O O O O O O O O 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 -18.769825 -18.768491 -10.000068 -9.998484 -9.940492 -9.935540 -9.926771 -9.924165 -9.921482 -9.900869 -9.900368 -9.895875 -0.966567 -0.963367 -0.825103 -0.711055 -0.708251 -0.671057 -0.630281 -0.612807 -0.590231 -0.514775 -0.493288 -0.468025 -0.443376 -0.432366 -0.426651 -0.410558 -0.385681 -0.377345 -0.374386 -0.368969 -0.362253 -0.361481 -0.350023 -0.344542 -0.340514 -0.328707 -0.325184 -0.313856 -0.311760 -0.298274 -0.280183 -0.208488 -0.205290 -0.078396 -0.072341 0.054112 0.078808 0.084470 0.092396 0.095204 0.098678 0.112718 0.115421 0.121348 0.124415 0.131965 0.140124 0.147271 0.154786 0.158469 0.160889 0.177095 0.181387 0.191664 0.198663 0.200021 0.205120 0.213834 0.217328 0.245156 0.263688 0.267366 0.273114 0.286226 0.297061 0.320831 0.331132 0.335292 0.345253 0.349842 0.369756 0.380730 0.390907 0.403099 0.410235 0.415930 0.435458 0.441344 0.452602 0.472010 0.475041 0.482046 0.504094 0.517459 0.535249 0.539329 0.551166 0.578572 0.600449 0.630051 0.663281 0.724808 0.734718 0.760073 0.818390 0.832546 0.852033 0.868261 0.876517 0.884889 0.909251 0.933605 0.952920 0.975189 1.036947 1.050361 1.081779 1.086835 1.118886 1.122002 1.146056 1.147706 1.153967 1.181795 1.185278 1.220907 1.236639 1.260889 1.317426 1.324425 1.395678 1.442052 1.681215 1.716554 22.390141 22.507933 22.567910 22.594995 22.610952 22.638652 22.646185 22.659364 22.663968 22.689844 41.536640 41.540788 29.116612 29.116655 15.955642 15.955214 15.960027 15.957273 15.955950 15.955326 15.954950 15.955924 15.955958 15.956022 2.627733 2.681919 1.376779 1.400132 1.401740 1.504230 1.388012 1.547815 1.384581 1.481107 1.295572 1.326126 1.011217 1.315559 1.759035 1.135301 1.498789 1.463648 1.232051 1.443205 1.462003 1.221596 1.222710 1.214860 1.423362 1.539212 1.557886 1.514578 1.437080 1.655906 1.439317 2.240688 2.260035 1.982599 2.133782 1.087479 1.230625 1.144492 1.120053 1.088547 1.265695 1.398352 1.160163 1.355252 1.398700 1.316788 1.214127 1.071316 1.037222 1.060905 1.169223 1.182926 1.141079 1.419731 1.329943 1.608136 1.447227 1.430292 1.445316 1.277181 1.922321 1.417312 1.831369 1.444708 1.533071 2.149979 1.745507 2.283070 1.959701 2.073127 1.819999 2.446492 2.148618 1.713290 2.009838 2.272931 2.140781 1.838322 2.359203 2.096294 2.077279 2.407279 2.459093 1.732571 2.837672 2.012614 2.153394 1.934176 2.035868 1.990677 2.026300 2.156615 2.349570 2.518647 2.604603 2.643581 2.744389 2.655467 2.681150 2.988728 2.903587 3.058963 3.084595 3.006224 3.087197 2.680574 2.720862 2.815321 2.850057 2.812109 2.706490 2.743323 2.709775 2.717503 3.019032 2.875495 3.040220 2.881688 2.706276 2.871668 2.989823 2.937469 5.143195 5.107157 57.417351 57.406470 57.407523 57.402710 57.403489 57.397630 57.398267 57.391387 57.378614 57.392950 105.843526 105.842060 5.365186731216D+02 PT1232.500S 2017-04-27T00:11:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O C C C C C C C C C C H H H H H H H H H H H H H H -0.141414 -0.138236 0.314784 0.234146 -0.329416 -0.619994 -0.559134 0.037688 0.068818 -0.770702 -0.777455 -0.809475 0.298466 0.271870 0.288217 0.271717 0.286657 0.227696 0.239453 0.222668 0.226512 0.229864 0.238055 0.238969 0.215765 0.234481 0.00000 -9.93554 -9.92677 -9.92416 -9.92148 -9.90087 -9.90037 -9.89588 -0.96657 -0.96337 -0.82510 -0.71106 -0.70825 -0.67106 -0.63028 -0.61281 -0.59023 -0.51478 -0.49329 -0.46803 -0.44338 -0.43237 -0.42665 -0.41056 -0.38568 -0.37734 -0.37439 -0.36897 -0.36225 -0.36148 -0.35002 -0.34454 -0.34051 -0.32871 -0.32518 -0.31386 -0.31176 -0.29827 -0.28018 -0.20849 -0.20529 -0.07840 -0.07234 0.05411 0.07881 0.08447 0.09240 0.09520 0.09868 0.11272 0.11542 0.12135 0.12442 0.13196 0.14012 0.14727 0.15479 0.15847 0.16089 0.17710 0.18139 0.19166 0.19866 0.20002 0.20512 0.21383 0.21733 0.24516 0.26369 0.26737 0.27311 0.28623 0.29706 0.32083 0.33113 0.33529 0.34525 0.34984 0.36976 0.38073 0.39091 0.40310 0.41024 0.41593 0.43546 0.44134 0.45260 0.47201 0.47504 0.48205 0.50409 0.51746 0.53525 0.53933 0.55117 0.57857 0.60045 0.63005 0.66328 0.72481 0.73472 0.76007 0.81839 0.83255 0.85203 0.86826 0.87652 0.88489 0.90925 0.93361 0.95292 0.97519 1.03695 1.05036 1.08178 1.08683 1.11889 1.12200 1.14606 1.14771 1.15397 1.18180 1.18528 1.22091 1.23664 1.26089 1.31743 1.32442 1.39568 1.44205 1.68122 1.71655 22.39014 22.50793 22.56791 22.59500 22.61095 22.63865 22.64619 22.65936 22.66397 22.68984 41.53664 41.54079 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 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-0.02265 -0.00658 -0.09305 -0.01171 0.04630 -0.02358 0.06369 0.05689 0.07570 0.00583 0.00078 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13254 0.85912 0.98026 0.85184 1.04963 1.08924 1.22807 0.26394 0.30901 0.40372 1.13255 0.85912 0.98117 0.84847 1.06295 0.98293 1.32050 0.21553 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0.50681 0.25283 0.50988 0.27761 0.50962 0.25963 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 O O C C C C C C C C C C H H H H H H H H H H H H H H -0.167375 -0.162678 0.297828 0.231082 -0.309128 -0.611084 -0.556344 0.068465 0.100238 -0.757903 -0.760342 -0.796101 0.286692 0.268648 0.273983 0.268372 0.275466 0.223779 0.238104 0.220771 0.222776 0.224590 0.236540 0.240361 0.212516 0.230745 0.00000 3.33778013e-01 -1.22353519e+00 -1.69695899e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8484 -3.1099 -0.4313 3.2523 -90.3775 -73.8505 -66.4724 -2.8475 0.9383 -0.3107 -13.4773 3.0496 10.4278 -2.8475 0.9383 -0.3107 20.6815 14.1013 -3.2406 -14.1742 -21.5734 -3.4236 -3.5331 8.7213 -0.7651 1.0384 -1103.8082 -781.3939 -542.7969 9.2138 5.4481 -25.5721 3.8839 -8.8352 0.5909 -321.0565 -246.2499 -212.5363 -1.8338 6.7355 8.2649 0 -539.2006491 3.082E-9 5.793E-5 -10.0200779,2.2672924,7.7527855,-2.1170528,0.6975768,-0.2309776 C01 [X(C10H14O2)] 0.333778 -1.2235352 -0.1696959 @ 0.000019708 0.000003046 -0.000024541 -0.000029001 0.000029997 0.000026358 -0.000003351 0.000079872 0.000020559 -0.000123975 -0.000207120 -0.000048722 0.000137785 -0.000041508 0.000005896 0.000162573 0.000143110 -0.000087804 -0.000248799 -0.000004488 0.000054208 0.000106847 0.000048533 0.000003553 -0.000054998 0.000017296 0.000042892 -0.000016251 -0.000020187 0.000047060 -0.000009252 -0.000002788 -0.000033973 0.000052317 0.000015013 0.000047374 -0.000017670 0.000027466 0.000002761 -0.000008019 -0.000020320 0.000043480 0.000023701 0.000004122 0.000056196 0.000036071 -0.000005743 -0.000037137 0.000001802 -0.000004315 -0.000040940 -0.000008329 -0.000001922 0.000016770 0.000027133 0.000006161 -0.000011109 -0.000011654 -0.000006493 0.000004549 -0.000025785 -0.000009639 0.000008582 -0.000017596 -0.000025783 -0.000011668 -0.000042823 -0.000014223 0.000011816 0.000013415 -0.000005035 -0.000043033 0.000031544 0.000010269 -0.000012554 0.000004605 -0.000015322 -0.000040573 152.1058 AuxInfo=1/0/N:10,11,12,7,6,5,9,8,3,4,2,1/E:(1,2)/CRV:7.3,8.3,11.1,12.1/rA:26O1O1CCCCCC3C3CCCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s4s7;s2s5s6;s3;s3;s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000020218 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:10,11,12,7,6,5,9,8,3,4,2,1/E:(1,2)/CRV:7.3,8.3,11.1,12.1/rA:26O1O1CCCCCC3C3CCCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s4s7;s2s5s6;s3;s3;s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21019.inp" -scrdir="/scratch/" chk=000020218-Freq.chk nprocshared=8 mem=31GB #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 000020218 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 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| 0.000259 0.000066 0.005642 0.001788 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.653913e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 755.9773202323 148 344 148 45 45 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 26 26 26 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 0 152.1058 AuxInfo=1/0/N:10,11,12,7,6,5,9,8,3,4,2,1/E:(1,2)/CRV:7.3,8.3,11.1,12.1/rA:26O1O1CCCCCC3C3CCCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s4s7;s2s5s6;s3;s3;s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.072560 0.000000 3.567524 3.564962 0.000000 2.506859 3.668096 1.592970 0.000000 3.643243 2.505125 1.578515 2.323783 0.000000 3.374927 2.501131 2.456872 1.572801 2.457376 0.000000 2.499145 3.384086 2.458255 2.485362 1.563762 2.914828 0.000000 1.251390 4.007662 2.411838 1.548890 2.417929 2.440584 1.545079 0.000000 4.005929 1.251460 2.410818 2.443705 1.536429 1.544821 2.447788 2.866924 0.000000 4.984123 3.798151 1.545819 2.637002 2.599692 2.998208 3.877786 3.848912 2.932622 0.000000 3.815915 4.974884 1.546351 2.617663 2.620474 3.881902 2.990865 2.943009 3.844066 2.507427 0.000000 2.982105 5.005322 2.690522 1.524836 3.802856 2.617243 3.872097 2.589984 3.844260 3.308533 3.256743 0.000000 4.598861 2.767156 2.299188 3.379239 1.099471 3.443656 2.260908 3.418531 2.224666 2.960524 3.011680 4.809604 0.000000 3.236366 2.869241 3.430793 2.258488 3.221562 1.105353 3.244445 2.629842 2.201108 4.100373 4.742287 3.064097 4.211199 0.000000 4.316199 2.862715 2.924040 2.226841 3.217072 1.105325 3.949155 3.433159 2.190390 2.899526 4.381602 2.800976 4.078896 1.775957 0.000000 2.865752 3.253848 3.433551 3.253592 2.253659 3.251036 1.104735 2.202466 2.643039 4.739275 4.091827 4.635786 2.778094 3.277269 4.323953 0.000000 2.860186 4.326158 2.917232 3.233350 2.226102 3.944560 1.104318 2.187344 3.438548 4.368031 2.877741 4.464332 2.560994 4.314479 4.939242 1.776969 0.000000 5.750920 4.205077 2.183814 3.583332 2.928788 3.939732 4.309933 4.584198 3.516315 1.106039 2.710664 4.327772 2.876621 5.038431 3.893598 5.170377 4.613804 0.000000 5.353473 3.182727 2.230037 2.915440 2.820994 2.671964 4.197187 4.198708 2.567175 1.104008 3.502169 3.644146 3.191624 3.740521 2.299063 4.867605 4.885889 1.777749 0.000000 5.282993 4.753565 2.195111 2.937013 3.555090 3.521511 4.638919 4.296264 3.840332 1.105539 2.769217 3.065558 4.006105 4.569430 3.239327 5.562089 5.079703 1.783621 1.787410 0.000000 4.747163 5.243475 2.192680 3.567862 2.899950 4.628529 3.474179 3.825168 4.265327 2.779264 1.105641 4.315826 2.871814 5.545288 5.090127 4.515024 3.175109 2.519828 3.786735 3.170638 0.000000 4.270827 5.750347 2.187910 2.969732 3.569865 4.342021 3.954617 3.564988 4.592502 2.702174 1.105473 3.075860 4.019583 5.210365 4.650030 5.054780 3.887627 2.979165 3.755040 2.499960 1.782082 0.000000 3.189021 5.359259 2.230303 2.823678 2.915022 4.193597 2.677337 2.571087 4.203562 3.501275 1.104109 3.449297 3.373497 4.860453 4.887004 3.744555 2.296610 3.764851 4.406714 3.773557 1.787030 1.778414 0.000000 2.837960 5.383249 3.619326 2.171684 4.476108 2.896184 4.284812 2.831162 4.302660 4.310974 4.223999 1.104560 5.546742 2.935241 3.112685 4.858185 4.942091 5.359623 4.492106 4.110379 5.305874 4.097256 4.229561 0.000000 4.062694 5.172491 3.007557 2.184391 4.251089 2.877599 4.657459 3.545238 4.116204 3.073934 3.697247 1.105339 5.177034 3.457221 2.622590 5.425259 5.297549 4.122033 3.274973 2.576715 4.646889 3.344577 4.155845 1.790510 0.000000 3.081504 5.828859 2.963515 2.185268 4.225413 3.572982 4.150748 2.881760 4.609132 3.680153 2.964272 1.104498 5.148470 4.044267 3.838475 5.032240 4.485189 4.553411 4.276457 3.301909 4.040351 2.546518 3.014862 1.774483 1.793308 0.000000 C10H14O2 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 0 152.1058 AuxInfo=1/0/N:10,11,12,7,6,5,9,8,3,4,2,1/E:(1,2)/CRV:7.3,8.3,11.1,12.1/rA:26O1O1CCCCCC3C3CCCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s4s7;s2s5s6;s3;s3;s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1983892 0.9716276 0.8266073 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= 5050 NPrTT= 25494 LenC2= 4923 LenP2D= 17691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.61D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -538.895144751477 -538.994358637118 -0.099213885641 -539.063657213331 -0.069298576213 -538.599528596161 0.464128617169 -539.166080006875 -0.566551410714 -539.200174320732 -0.034094313856 -539.200319610547 -0.000145289815 -539.200324205778 -0.000004595232 -539.200328383723 -0.000004177944 -539.200683419412 -0.000355035690 -539.200684128986 -0.000000709573 -539.200684003773 0.000000125213 -539.200684162195 -0.000000158422 -539.200684179881 -0.000000017686 -539.200684180070 -0.000000000189 -539.200684180084 -0.000000000014 -539.200684180094 -0.000000000010 -539.200684180 17 5.365184779480e+02 -2.768071179566e+03 9.363746972057e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532385. IVT= 86634 IEndB= 86634 NGot= 4160749568 MDV= 4099871084 LenX= 4099871084 LenY= 4099848739 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749156 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453398. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.72D-15 1.23D-09 XBig12= 1.39D+02 5.04D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.72D-15 1.23D-09 XBig12= 5.78D+01 1.73D+00. 78 vectors produced by pass 2 Test12= 5.72D-15 1.23D-09 XBig12= 1.57D-01 2.97D-02. 78 vectors produced by pass 3 Test12= 5.72D-15 1.23D-09 XBig12= 4.47D-05 5.41D-04. 41 vectors produced by pass 4 Test12= 5.72D-15 1.23D-09 XBig12= 3.02D-09 4.16D-06. 3 vectors produced by pass 5 Test12= 5.72D-15 1.23D-09 XBig12= 1.44D-13 2.96D-08. 2 vectors produced by pass 6 Test12= 5.72D-15 1.23D-09 XBig12= 2.31D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 358 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.027 0.702 100.723 -1.029 0.359 98.542 204.875 7.546 166.221 -1.045 -0.435 162.047 (Enter /mnt/data/applications/G09/g09/l716.exe) PT818.300S 2017-04-27T00:13:35.000+02:00 -18.76983 -18.76849 -10.00007 -9.99848 -9.94049 -9.93554 -9.92677 -9.92417 -9.92149 -9.90087 -9.90037 -9.89587 -0.96657 -0.96337 -0.82511 -0.71106 -0.70825 -0.67106 -0.63028 -0.61281 -0.59023 -0.51478 -0.49329 -0.46803 -0.44338 -0.43237 -0.42665 -0.41056 -0.38568 -0.37734 -0.37438 -0.36897 -0.36225 -0.36148 -0.35002 -0.34454 -0.34051 -0.32871 -0.32518 -0.31386 -0.31176 -0.29827 -0.28018 -0.20849 -0.20529 -0.07840 -0.07234 0.05411 0.07881 0.08447 0.09239 0.09520 0.09867 0.11272 0.11542 0.12135 0.12442 0.13196 0.14012 0.14727 0.15478 0.15847 0.16089 0.17709 0.18138 0.19166 0.19866 0.20002 0.20512 0.21383 0.21733 0.24516 0.26369 0.26736 0.27311 0.28623 0.29706 0.32083 0.33113 0.33529 0.34525 0.34984 0.36975 0.38073 0.39090 0.40310 0.41023 0.41592 0.43546 0.44134 0.45260 0.47201 0.47504 0.48204 0.50409 0.51745 0.53525 0.53931 0.55116 0.57857 0.60045 0.63004 0.66327 0.72479 0.73471 0.76004 0.81839 0.83254 0.85203 0.86826 0.87652 0.88489 0.90925 0.93360 0.95292 0.97519 1.03694 1.05036 1.08177 1.08684 1.11888 1.12200 1.14605 1.14770 1.15397 1.18179 1.18528 1.22090 1.23664 1.26089 1.31743 1.32443 1.39567 1.44205 1.68122 1.71655 22.39014 22.50793 22.56791 22.59499 22.61095 22.63865 22.64618 22.65936 22.66397 22.68984 41.53664 41.54079 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 O O C C C C C C C C C C H H H H H H H H H H H H H H -0.167370 -0.162681 0.297732 0.231154 -0.309160 -0.611166 -0.556320 0.068423 0.100276 -0.757931 -0.760303 -0.796115 0.286706 0.268663 0.274014 0.268374 0.275469 0.223787 0.238118 0.220781 0.222779 0.224591 0.236549 0.240361 0.212522 0.230745 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.167370 -0.162681 0.297732 0.231154 -0.022454 -0.068490 -0.012476 0.068423 0.100276 -0.075244 -0.076383 -0.112487 0.00000 -3.29049475e-01 1.22314043e+00 -1.81452359e-01 1.11026620e+02 7.02340800e-01 1.00723476e+02 -1.02867317e+00 3.58979297e-01 9.85418209e+01 -0.0008 -0.0008 -0.0004 17.0992 20.6966 28.3131 91.2345 125.2845 150.7582 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 91.2239 125.2406 150.7223 181.2604 200.1576 205.1451 227.6405 246.1722 285.6944 318.6423 334.0014 370.6259 448.8469 461.7203 495.9809 504.9991 549.4204 579.0377 595.3660 631.3916 679.0424 745.3864 774.3496 861.3085 902.5631 910.4916 939.9444 947.6038 951.7231 974.4584 998.3039 1028.9627 1044.5798 1076.9281 1122.1391 1134.7200 1143.1667 1164.0721 1191.4624 1199.1491 1214.0053 1239.7599 1260.4591 1278.5152 1305.4254 1387.6292 1391.8268 1405.5923 1435.4461 1442.1222 1464.5677 1467.3991 1471.0205 1480.3573 1488.3551 1492.7147 1669.9198 1676.3910 2979.8038 2982.1988 2985.3779 3008.7276 3019.0290 3065.0075 3066.6793 3070.9899 3075.2581 3078.9448 3080.8007 3082.5959 3084.0607 3097.8766 7.2277 4.5825 1.0547 1.2092 1.1719 1.9041 2.5485 2.5017 3.4522 2.1955 2.9922 2.6563 2.8086 5.2721 3.6814 4.9400 3.1409 2.7566 2.7548 3.6849 3.1393 2.6124 2.8186 2.9850 2.0536 1.8215 2.1649 1.4207 1.8157 1.8115 1.3227 2.9463 1.9930 1.5790 1.8588 1.8573 2.4155 2.1154 1.7161 1.9391 1.8653 2.8733 2.2799 1.8001 3.3767 1.1974 1.2408 1.1862 1.0751 1.0773 1.0486 1.0509 1.0524 1.0517 1.0555 1.0593 11.8251 11.7317 1.0362 1.0365 1.0364 1.0604 1.0604 1.1015 1.0993 1.0983 1.1015 1.0994 1.0993 1.0986 1.0982 1.0905 0.0354 0.0423 0.0141 0.0234 0.0277 0.0472 0.0778 0.0893 0.1660 0.1313 0.1967 0.2150 0.3334 0.6622 0.5336 0.7423 0.5586 0.5446 0.5753 0.8655 0.8529 0.8552 0.9958 1.3047 0.9857 0.8897 1.1269 0.7516 0.9690 1.0135 0.7767 1.8379 1.2812 1.0790 1.3790 1.4090 1.8599 1.6889 1.4354 1.6428 1.6197 2.6020 2.1342 1.7337 3.3903 1.3585 1.4162 1.3808 1.3052 1.3200 1.3253 1.3332 1.3417 1.3579 1.3776 1.3907 19.4288 19.4250 5.4207 5.4309 5.4425 5.6558 5.6946 6.0968 6.0913 6.1028 6.1375 6.1405 6.1472 6.1506 6.1541 6.1661 7.1685 2.0924 0.1640 0.0613 0.2617 0.1548 0.4298 0.4268 5.1345 1.1399 2.6107 0.2313 0.9186 5.9019 8.0699 0.3998 1.3897 0.2308 1.4157 3.4716 0.6610 8.4065 6.6572 0.9432 2.2273 7.0036 8.8414 0.5214 9.4414 6.1952 4.0326 59.5769 2.8182 7.1397 5.2053 3.8798 17.4252 10.2167 5.7284 4.8226 22.4936 14.5928 8.6036 5.5102 1.9209 14.6957 20.5325 25.1989 37.6188 9.8542 10.6297 18.7092 4.0786 1.4994 6.4436 3.2801 227.9809 173.3825 20.2432 20.7300 28.3391 7.3754 6.9936 6.1636 0.4180 39.8221 15.3745 17.6468 20.1199 7.5060 46.5746 18.4578 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.29 0.24 -0.17 0.15 0.37 0.07 0.01 -0.09 0.00 0.02 -0.08 0.03 -0.01 -0.11 -0.01 0.04 -0.12 -0.03 -0.02 -0.12 0.06 -0.09 0.01 -0.01 0.06 0.04 0.00 0.03 -0.09 -0.02 0.00 -0.10 0.00 0.10 -0.03 0.09 -0.05 -0.12 -0.05 0.05 -0.17 -0.15 0.01 -0.22 0.06 -0.03 -0.14 0.20 0.05 -0.23 0.01 0.17 -0.19 -0.02 -0.07 -0.09 0.10 0.01 0.01 -0.15 -0.01 0.03 0.08 -0.09 -0.20 0.04 0.10 -0.11 -0.10 0.17 0.00 0.18 0.15 0.02 0.00 0.04 -0.09 0.15 0.09 -0.19 0.17 0.02 0.25 0.06 0.03 0.00 -0.01 -0.05 0.01 -0.05 -0.05 -0.06 -0.05 -0.09 -0.09 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