Gaussian 09 GINC-KIMIK2069 CBGUSER 000200802 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 221.1430031999999 0 1 AuxInfo=1/0/N:13,14,15,16,10,7,5,6,8,9,12,17,11,1,4,3,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,16.1/rA:33FOO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s2s6;s7;s3s10;s11;s12;s12;s13;s14;s1s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5072.inp" -scrdir="/scratch/" chk=000200802.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000200802 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 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 8 9 11 5 6 7 8 18 19 9 20 21 10 22 23 24 25 26 27 11 28 29 12 13 14 15 30 16 31 17 32 17 33 1.3324 1.442 1.4424 1.2146 1.5004 1.5006 1.4983 1.5371 1.1118 1.1099 1.5371 1.1111 1.1113 1.5387 1.1111 1.1143 1.1042 1.1038 1.1039 1.1043 1.5099 1.1084 1.1131 1.4964 1.403 1.4076 1.3963 1.0916 1.3949 1.0965 1.3989 1.0892 1.3983 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 6 4 4 4 8 8 18 4 4 4 9 9 20 4 4 4 10 10 22 2 2 2 5 5 24 2 2 2 6 6 26 7 7 7 11 11 28 3 3 10 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 1 1 15 2 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 6 7 7 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 11 28 29 28 29 29 10 12 12 13 14 14 15 30 30 16 31 31 17 32 32 17 33 33 15 16 16 112.2831 109.7297 111.2031 110.9325 108.5964 112.8854 108.4991 109.6872 109.8836 107.2566 108.5696 108.388 112.9507 109.7041 109.7759 107.4099 108.1956 113.828 110.0307 110.1106 108.8426 105.7379 110.5236 108.9699 102.4092 111.7804 112.2768 110.4581 110.6477 102.3942 108.9554 112.234 111.7358 110.4564 111.4786 110.4178 108.8791 110.3168 110.3368 105.2201 121.9687 120.5664 117.4604 122.7812 117.3687 119.8473 120.5456 120.5501 118.9034 120.7643 118.9773 120.2581 117.9491 120.8323 121.2184 117.701 120.8937 121.4049 118.3453 118.465 123.1898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 7 7 28 28 29 29 3 3 10 10 11 11 14 14 11 11 13 13 12 12 30 30 12 12 31 31 13 13 32 32 14 14 33 33 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 24 25 6 26 27 8 18 19 8 18 19 9 20 21 9 20 21 10 22 23 10 22 23 2 24 25 2 24 25 2 24 25 2 26 27 2 26 27 2 26 27 11 28 29 11 28 29 11 28 29 3 12 3 12 3 12 13 14 13 14 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 1 16 1 16 1 15 1 15 58.495 -64.7097 178.2852 -58.4336 -178.2236 64.7868 59.2141 -62.6455 178.6186 -177.6767 60.4637 -58.2722 -59.0687 -178.1791 62.9278 177.6628 58.5524 -60.3407 85.5852 -37.1543 -155.6187 -151.9982 85.2623 -33.2021 -58.0769 63.4816 -171.7377 65.7146 -172.7269 -47.9462 -176.6109 -55.0525 69.7283 57.8595 171.5523 -63.7367 176.1399 -70.1673 54.5437 -66.0529 47.6399 172.3509 171.272 -65.7301 49.3162 -63.7528 59.2451 174.2915 51.7249 174.7228 -70.2309 -2.1509 177.0778 -125.2064 54.0223 118.9585 -61.8128 -166.95 12.4311 13.8099 -166.809 179.8272 0.1782 0.4608 -179.1881 179.9469 -0.2622 -0.6529 179.138 -0.0228 -179.9016 179.6319 -0.2469 0.3919 -179.8231 -179.3963 0.3887 179.8256 -0.2428 -0.2961 179.6356 179.9904 0.0589 0.2065 -179.725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 7710 LenP2D= 25199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.48D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00480 0.00588 0.00652 0.00702 0.00748 0.01171 0.01674 0.02010 0.02023 0.02074 0.02106 0.02107 0.02111 0.02120 0.02130 0.02145 0.03075 0.03254 0.04232 0.04279 0.04617 0.04946 0.05061 0.05241 0.05401 0.05459 0.05730 0.06221 0.06260 0.08629 0.08739 0.08895 0.09145 0.09227 0.09508 0.10825 0.11616 0.11794 0.12103 0.12854 0.13300 0.15264 0.15802 0.15980 0.16002 0.16016 0.16181 0.18878 0.21460 0.21505 0.22003 0.22503 0.23452 0.23953 0.24824 0.25000 0.25368 0.27080 0.27538 0.28625 0.28967 0.30227 0.31537 0.31912 0.32097 0.32153 0.32317 0.32425 0.32454 0.32527 0.32590 0.32746 0.33121 0.33179 0.33209 0.33261 0.33323 0.33677 0.34086 0.34838 0.34888 0.34946 0.38195 0.38539 0.41163 0.41876 0.45026 0.45815 0.45985 0.47843 0.51339 0.90990 RFO step: Lambda=-4.09358555D-08. 1 2 3 0.00131497 0.00000106 0.00000000 0.00000058 0.00000033 0.00000033 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 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 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 2.65645 2.78056 2.78436 2.39472 2.81084 2.81236 2.80315 2.90636 2.11670 2.09020 2.90254 2.09070 2.11506 2.90775 2.11272 2.08730 2.10083 2.08376 2.08339 2.10040 2.89246 2.09436 2.09665 2.84189 2.68651 2.68877 2.66436 2.06765 2.65841 2.06858 2.65748 2.06646 2.66050 2.06661 1.90974 1.91658 1.97842 1.94837 1.92212 1.94058 1.91212 1.90570 1.89975 1.88273 1.92118 1.89903 1.94687 1.90930 1.90247 1.88437 1.95431 1.95913 1.88772 1.91569 1.88917 1.85352 1.94376 1.91405 1.84149 1.90955 1.93916 1.91483 1.93962 1.84134 1.91345 1.94135 1.91208 1.91489 1.96653 1.94614 1.89157 1.89782 1.90581 1.85217 2.11231 2.09843 2.07239 2.14099 2.06350 2.07869 2.10795 2.10272 2.07251 2.11194 2.05919 2.11205 2.06125 2.12834 2.09359 2.05874 2.12907 2.09537 2.06682 2.06857 2.14779 1.00890 -1.10734 3.11473 -1.01379 -3.11988 1.10252 0.99751 -1.11722 3.08652 -3.09322 1.07524 -1.00420 -1.00417 -3.09621 1.11002 3.06949 0.97746 -1.09950 1.25820 -0.90575 -2.94487 -2.84961 1.26962 -0.76950 -1.01171 1.10716 -3.05917 1.12374 -3.04058 -0.92372 -3.10821 -0.98935 1.12751 1.02228 3.06832 -1.09482 3.10809 -1.12907 0.99098 -1.11828 0.92776 3.04780 2.90172 -1.24166 0.79077 -1.19340 0.94640 2.97883 0.82246 2.96227 -1.28849 -0.03163 3.11991 -2.19832 0.95322 2.07117 -1.06048 -3.11736 0.01924 0.01436 -3.13222 3.13838 0.00062 0.00182 -3.13595 -3.13909 0.00093 -0.00231 3.13772 -0.00006 -3.14101 3.13776 -0.00318 0.00101 -3.14157 -3.13896 0.00163 3.14064 -0.00130 -0.00159 3.13966 -3.14111 0.00083 0.00146 -3.13979 0.00003 0.00000 0.00001 0.00008 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00003 -0.00005 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 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-0.00073 -0.00070 0.00026 0.00003 0.00023 0.00001 0.00023 0.00000 -0.00038 -0.00036 -0.00015 -0.00014 0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00003 0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00003 0.00003 0.00001 0.00000 0.00001 0.00001 0.00008 0.00000 0.00004 0.00011 0.00001 -0.00003 0.00001 -0.00001 0.00005 -0.00003 0.00001 -0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00005 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00006 -0.00005 -0.00001 0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00015 -0.00004 -0.00005 -0.00004 0.00001 -0.00007 0.00002 0.00007 -0.00009 0.00005 0.00006 0.00003 -0.00003 -0.00005 -0.00006 0.00004 0.00005 -0.00002 -0.00014 0.00013 -0.00006 0.00002 0.00005 -0.00003 0.00009 0.00002 -0.00005 -0.00007 0.00003 0.00010 -0.00003 0.00005 -0.00012 -0.00003 -0.00002 0.00021 0.00000 -0.00044 0.00008 0.00020 0.00007 0.00008 -0.00015 -0.00006 0.00005 0.00002 -0.00003 0.00003 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0.00001 0.00003 0.00001 -0.00005 -0.00005 -0.00001 0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00014 -0.00003 -0.00002 -0.00009 0.00000 -0.00005 0.00000 0.00008 -0.00009 0.00006 0.00008 0.00001 -0.00004 -0.00003 -0.00006 0.00004 0.00009 -0.00001 -0.00017 0.00014 -0.00009 0.00002 0.00005 -0.00003 0.00008 0.00001 -0.00005 -0.00006 0.00002 0.00009 -0.00003 0.00006 -0.00011 -0.00002 -0.00004 0.00023 0.00000 -0.00043 0.00005 0.00021 0.00008 0.00009 -0.00017 -0.00007 0.00005 0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00012 0.00009 0.00013 -0.00003 -0.00017 -0.00017 -0.00009 -0.00016 -0.00020 -0.00025 -0.00032 -0.00036 0.00011 0.00009 0.00006 0.00022 0.00021 0.00017 -0.00078 -0.00103 -0.00095 -0.00091 -0.00116 -0.00108 -0.00011 -0.00011 -0.00021 -0.00012 -0.00012 -0.00022 -0.00006 -0.00006 -0.00015 0.00001 0.00017 0.00011 0.00005 0.00021 0.00015 0.00004 0.00020 0.00014 -0.00163 -0.00205 -0.00167 -0.00147 -0.00189 -0.00151 -0.00142 -0.00184 -0.00146 0.00033 0.00033 0.00038 0.00038 0.00034 0.00034 -0.00020 -0.00008 -0.00021 -0.00009 0.00010 -0.00005 -0.00002 -0.00017 -0.00005 -0.00013 0.00007 -0.00002 -0.00001 -0.00001 0.00013 0.00013 -0.00008 0.00002 0.00001 0.00011 -0.00001 0.00001 -0.00001 0.00000 0.00006 0.00004 -0.00003 -0.00005 2.65651 2.78055 2.78440 2.39481 2.81085 2.81234 2.80314 2.90636 2.11675 2.09016 2.90254 2.09068 2.11507 2.90774 2.11276 2.08728 2.10088 2.08374 2.08339 2.10041 2.89249 2.09438 2.09660 2.84183 2.68650 2.68880 2.66435 2.06768 2.65839 2.06857 2.65748 2.06647 2.66051 2.06662 1.90960 1.91655 1.97840 1.94827 1.92212 1.94053 1.91212 1.90578 1.89966 1.88279 1.92126 1.89904 1.94683 1.90926 1.90241 1.88441 1.95441 1.95911 1.88756 1.91583 1.88908 1.85354 1.94382 1.91402 1.84157 1.90956 1.93911 1.91478 1.93964 1.84143 1.91341 1.94141 1.91197 1.91487 1.96649 1.94637 1.89157 1.89739 1.90586 1.85238 2.11240 2.09852 2.07222 2.14092 2.06355 2.07871 2.10793 2.10275 2.07251 2.11193 2.05921 2.11204 2.06128 2.12834 2.09356 2.05875 2.12909 2.09535 2.06683 2.06858 2.14778 1.00902 -1.10725 3.11486 -1.01382 -3.12004 1.10234 0.99742 -1.11738 3.08632 -3.09347 1.07492 -1.00456 -1.00407 -3.09612 1.11008 3.06971 0.97766 -1.09932 1.25742 -0.90678 -2.94582 -2.85053 1.26846 -0.77058 -1.01182 1.10705 -3.05938 1.12362 -3.04070 -0.92394 -3.10827 -0.98940 1.12735 1.02229 3.06849 -1.09471 3.10814 -1.12886 0.99113 -1.11823 0.92796 3.04794 2.90009 -1.24371 0.78910 -1.19487 0.94451 2.97732 0.82104 2.96042 -1.28995 -0.03130 3.12024 -2.19794 0.95360 2.07151 -1.06014 -3.11756 0.01916 0.01416 -3.13231 3.13847 0.00057 0.00179 -3.13611 -3.13914 0.00080 -0.00224 3.13770 -0.00008 -3.14102 3.13789 -0.00305 0.00094 -3.14156 -3.13895 0.00174 3.14063 -0.00129 -0.00160 3.13967 -3.14105 0.00087 0.00142 -3.13984 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000011 0.005164 0.001315 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.380213e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 8 9 11 5 6 7 8 18 19 9 20 21 10 22 23 24 25 26 27 11 28 29 12 13 14 15 30 16 31 17 32 17 33 1.4057 1.4714 1.4734 1.2672 1.4874 1.4882 1.4834 1.538 1.1201 1.1061 1.536 1.1064 1.1192 1.5387 1.118 1.1046 1.1117 1.1027 1.1025 1.1115 1.5306 1.1083 1.1095 1.5039 1.4216 1.4228 1.4099 1.0942 1.4068 1.0946 1.4063 1.0935 1.4079 1.0936 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 6 4 4 4 8 8 18 4 4 4 9 9 20 4 4 4 10 10 22 2 2 2 5 5 24 2 2 2 6 6 26 7 7 7 11 11 28 3 3 10 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 1 1 15 2 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 6 7 7 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 11 28 29 28 29 29 10 12 12 13 14 14 15 30 30 16 31 31 17 32 32 17 33 33 15 16 16 109.4201 109.812 113.3549 111.6331 110.1295 111.1868 109.5565 109.1885 108.8475 107.8727 110.0756 108.8065 111.5474 109.3946 109.0034 107.9667 111.974 112.2497 108.1587 109.7608 108.2416 106.1988 111.3695 109.6671 105.5098 109.4092 111.1057 109.7118 111.1323 105.501 109.6323 111.2312 109.5541 109.7153 112.674 111.5058 108.3788 108.737 109.1947 106.1216 121.0267 120.2314 118.7394 122.6697 118.2296 119.1001 120.7767 120.4768 118.7461 121.0052 117.9831 121.0116 118.1011 121.9451 119.9538 117.9572 121.9868 120.056 118.4202 118.5202 123.0595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-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 9 9 9 8 8 8 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 7 7 28 28 29 29 3 3 10 10 11 11 14 14 11 11 13 13 12 12 30 30 12 12 31 31 13 13 32 32 14 14 33 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 8 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 24 25 6 26 27 8 18 19 8 18 19 9 20 21 9 20 21 10 22 23 10 22 23 2 24 25 2 24 25 2 24 25 2 26 27 2 26 27 2 26 27 11 28 29 11 28 29 11 28 29 3 12 3 12 3 12 13 14 13 14 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 1 16 1 16 1 15 1 57.8058 -63.4459 178.4611 -58.0857 -178.7558 63.1696 57.153 -64.0122 176.8448 -177.2282 61.6066 -57.5365 -57.5348 -177.3996 63.5997 175.8689 56.0042 -62.9965 72.0898 -51.8956 -168.7286 -163.2708 72.7438 -44.0892 -57.9665 63.4356 -175.2775 64.3857 -174.2122 -52.9253 -178.0875 -56.6854 64.6015 58.5726 175.8016 -62.7285 178.0802 -64.6908 56.779 -64.0726 53.1565 174.6263 166.2563 -71.142 45.3075 -68.3768 54.2249 170.6744 47.1236 169.7253 -73.8252 -1.8124 178.7575 -125.9544 54.6155 118.6693 -60.7609 -178.6118 1.1023 0.823 -179.4628 179.8158 0.0353 0.104 -179.6765 -179.8567 0.0534 -0.1321 179.778 -0.0037 -179.9667 179.7805 -0.1825 0.0579 -179.999 -179.8494 0.0937 179.9453 -0.0743 -0.0909 179.8895 -179.9722 0.0474 0.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 221.1430031999999 AuxInfo=1/0/N:13,14,15,16,10,7,5,6,8,9,12,17,11,1,4,3,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,16.1/rA:33FOO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s2s6;s7;s3s10;s11;s12;s12;s13;s14;s1s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.445903 0.000000 6.265311 7.009706 0.000000 8.864986 2.858532 4.212983 0.000000 9.275573 2.448731 5.049995 1.500409 0.000000 10.168600 2.450899 5.033448 1.500632 2.454241 0.000000 7.933892 4.264292 2.746293 1.498268 2.474294 2.470471 0.000000 10.367185 1.442025 6.478301 2.466742 1.537092 2.871757 3.814913 0.000000 11.156038 1.442386 6.466005 2.466548 2.869767 1.537141 3.812345 2.395262 0.000000 6.469699 5.237900 2.386898 2.460103 3.183725 3.747475 1.538683 4.459314 4.868784 0.000000 5.592660 6.639877 1.214641 3.808429 4.558774 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9.260542 7.070972 7.064091 7.973639 8.682153 10.574195 9.240751 4.749014 4.835095 2.514917 5.022806 0.000000 2.642600 11.360235 4.898416 8.516978 9.082012 9.639200 7.257141 10.427779 10.905236 6.052336 4.703223 3.464538 3.932364 2.192002 3.453926 1.093604 2.172634 9.364576 8.465262 9.459567 9.944688 7.423372 7.229416 10.347544 11.008451 11.776038 10.837569 6.220256 6.272004 5.026347 2.550073 4.338153 0.000000 1.3729976 0.1453128 0.1342955 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= 195 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 7682 LenP2D= 25051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.85D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 195 195 195 195 195 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -808.708301200811 -808.796599588182 -0.088298387371 -808.894018039294 -0.097418451113 -806.992980437253 1.901037602042 -808.736482730698 -1.743502293445 -808.956574842586 -0.220092111889 -808.966296255792 -0.009721413205 -808.966911658346 -0.000615402554 -808.967043007378 -0.000131349031 -808.967045878138 -0.000002870760 -808.966938958553 0.000106919585 -808.966939261237 -0.000000302683 -808.966939349750 -0.000000088513 -808.966939551304 -0.000000201554 -808.966939560132 -0.000000008828 -808.966939561104 -0.000000000972 -808.966939561165 -0.000000000061 -808.966939561184 -0.000000000020 -808.966939561 18 8.057455465470e+02 -4.171742668299e+03 1.416605797165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.54195144e-01 -5.37216677e-01 9.77473789e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.053657626 -0.023350571 0.004916078 0.017313347 -0.000891603 -0.008273634 0.006964655 0.074825897 -0.015431650 0.004690185 0.013922816 -0.010368739 -0.006374288 -0.007626573 0.008580160 -0.003443797 -0.004328340 0.009881879 -0.000593458 -0.005371461 0.011411646 0.000551864 -0.003586262 -0.010091330 0.006213854 0.009158378 0.001043854 0.008767077 -0.002278340 0.001175469 -0.010658816 -0.066892694 0.012359821 0.005978300 0.007071737 -0.001404951 0.006617379 -0.007580362 0.002325923 -0.002321411 0.010051002 -0.003751737 0.001971711 -0.003881881 0.002102571 -0.000316832 0.005531234 -0.002201093 0.033952315 0.013416300 -0.002618481 0.001930217 0.003978104 -0.000813022 0.001920521 0.000210074 0.000607755 0.000393592 -0.002037423 -0.001916193 0.000929004 0.000242434 -0.003989527 0.002413501 -0.000470521 -0.001878381 0.001461407 -0.006083408 -0.001944379 -0.005828949 -0.003154712 0.001277554 -0.006626342 -0.003408167 -0.001043325 -0.003387495 0.003638612 0.005742126 -0.003816308 0.001215290 0.005284917 -0.001811725 0.000515219 0.000010890 0.000973369 0.002652718 -0.002599025 0.001430624 -0.000866706 0.000190355 0.001515812 -0.001355360 0.000674637 -0.003206644 -0.002406884 0.000886935 -0.003945042 -0.000858547 -0.000147102 0.074825897 0.013343685 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -808.980840373964 -808.980852334153 -0.000011960189 -808.980852258407 0.000000075746 -808.980852388131 -0.000000129724 -808.980852402037 -0.000000013906 -808.980852406673 -0.000000004636 -808.980852406812 -0.000000000139 -808.980852406805 0.000000000007 -808.980852406858 -0.000000000053 -808.980852407 9 8.050595646386e+02 -4.147408064999e+03 1.404815215014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.290238 -18.763428 -18.758714 -13.997545 -10.012292 -10.000709 -9.941752 -9.940921 -9.939064 -9.938025 -9.937691 -9.936214 -9.934338 -9.925084 -9.924717 -9.922647 -9.915448 -1.119429 -0.958776 -0.932311 -0.842878 -0.810317 -0.725948 -0.710227 -0.701531 -0.699165 -0.638468 -0.592044 -0.587775 -0.585396 -0.555526 -0.512693 -0.504027 -0.492729 -0.461870 -0.452489 -0.436963 -0.429153 -0.421700 -0.420280 -0.415094 -0.410090 -0.407878 -0.405986 -0.383816 -0.379137 -0.365647 -0.358000 -0.355611 -0.347650 -0.338909 -0.332503 -0.324454 -0.318200 -0.316181 -0.313053 -0.298675 -0.258456 -0.257016 -0.242619 -0.214320 -0.203513 -0.173202 -0.105904 -0.067364 -0.018958 0.034297 0.050051 0.075920 0.080645 0.085802 0.090964 0.093183 0.104377 0.118115 0.123524 0.126912 0.130649 0.132275 0.140278 0.142411 0.145968 0.156547 0.162735 0.166829 0.169990 0.178832 0.189160 0.193228 0.195945 0.204969 0.207461 0.214891 0.226697 0.236330 0.241958 0.245897 0.253510 0.257739 0.277020 0.285597 0.292119 0.302155 0.306817 0.311302 0.312929 0.323032 0.325415 0.335922 0.339024 0.343878 0.350474 0.357772 0.362962 0.366259 0.371778 0.376651 0.381440 0.393731 0.398217 0.400338 0.420810 0.427524 0.430544 0.445357 0.457545 0.463953 0.474512 0.482851 0.491192 0.502296 0.510025 0.541192 0.554648 0.592355 0.610544 0.617115 0.632130 0.648008 0.682823 0.722545 0.726118 0.749788 0.784915 0.805211 0.823260 0.847042 0.867714 0.879312 0.881853 0.885369 0.896024 0.903464 0.918550 0.930914 0.939765 0.948263 0.955524 0.975280 0.989563 1.002339 1.028552 1.031552 1.046171 1.067721 1.080551 1.095128 1.115490 1.130018 1.140681 1.147202 1.160529 1.193082 1.200327 1.207172 1.248103 1.286930 1.325584 1.420073 1.451240 1.485968 1.562078 1.660679 1.707229 1.911891 22.275623 22.455597 22.476352 22.539135 22.545394 22.551122 22.572640 22.604470 22.648452 22.657767 22.668535 22.675591 22.749975 31.539212 41.522686 41.533928 52.972801 37.167819 29.117081 29.118332 22.049430 15.957584 15.955951 15.954467 15.958499 15.958402 15.954147 15.953517 15.954225 15.954594 15.957371 15.957874 15.957427 15.954831 3.669449 2.612325 2.390509 1.820627 1.571417 1.653152 1.654174 1.599904 1.541740 1.673072 1.808892 1.544907 1.513494 1.609880 1.324959 1.316840 2.258229 1.358094 1.480905 1.141473 1.418455 1.368001 1.397626 1.113354 1.556114 1.694440 1.488814 1.556866 1.560870 1.794694 1.384872 1.770413 1.659966 1.916681 1.513701 1.531702 1.903900 1.308448 1.578464 1.424752 1.179377 2.008416 1.717486 2.333942 2.232444 1.690389 1.860245 1.397755 1.865888 2.405484 1.955805 1.151228 1.354810 1.797227 1.333757 1.358893 1.413791 1.674602 1.306005 1.288947 1.373176 1.357228 1.321385 1.309943 1.350262 1.471938 1.268529 1.537398 1.388492 1.438569 1.077290 1.381840 1.422229 1.434465 1.190832 1.623472 1.694290 1.888846 1.408038 1.323847 1.480138 1.670728 1.261212 1.280453 1.464350 1.369005 2.021323 1.553267 1.660506 2.142445 1.984116 1.668709 1.599351 1.962581 1.612627 2.014937 1.754057 1.732747 1.501795 2.204949 1.966072 1.590301 1.782427 2.117303 2.210616 2.268044 2.452093 1.872513 2.033749 1.908125 1.559847 1.776770 2.161556 2.390054 2.505444 2.168229 2.235836 3.343709 2.421932 2.312987 2.113943 2.272166 2.283624 2.439655 2.328121 2.465118 2.613566 2.346332 2.551725 2.769321 2.935440 2.880972 3.153415 2.935656 2.891360 2.855932 2.963749 2.930744 2.951309 3.002429 2.939614 2.923477 2.907073 3.039329 2.757748 2.984906 2.564521 2.758662 2.745448 3.163406 2.659272 2.685227 2.948668 2.680010 2.640725 2.673346 2.702449 2.811771 2.658919 2.713213 2.802269 3.055647 3.081469 3.125140 3.567076 5.115382 5.171173 6.417040 57.407895 57.410284 57.403368 57.407610 57.406720 57.412403 57.398642 57.383289 57.390383 57.395249 57.389318 57.387865 57.381043 80.072108 105.847473 105.844659 135.435122 8.050595646386D+02 PT2040.400S Sat Nov 4 18:14:44 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 F O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.161938 -0.235050 -0.187626 -0.106048 -0.337301 -0.355880 -0.368147 -0.327489 -0.322382 -0.532636 0.119147 0.295691 -0.302211 -0.321271 -0.418919 -0.399047 0.343408 0.201782 0.198345 0.212834 0.198249 0.211185 0.229798 0.194093 0.213435 0.213324 0.194393 0.243390 0.251840 0.251588 0.278992 0.261069 0.263381 0.00000 -10.00071 -9.94175 -9.94092 -9.93906 -9.93803 -9.93769 -9.93621 -9.93434 -9.92508 -9.92472 -9.92265 -9.91545 -1.11943 -0.95878 -0.93231 -0.84288 -0.81032 -0.72595 -0.71023 -0.70153 -0.69917 -0.63847 -0.59204 -0.58778 -0.58540 -0.55553 -0.51269 -0.50403 -0.49273 -0.46187 -0.45249 -0.43696 -0.42915 -0.42170 -0.42028 -0.41509 -0.41009 -0.40788 -0.40599 -0.38382 -0.37914 -0.36565 -0.35800 -0.35561 -0.34765 -0.33891 -0.33250 -0.32445 -0.31820 -0.31618 -0.31305 -0.29867 -0.25846 -0.25702 -0.24262 -0.21432 -0.20351 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8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13099 0.86132 1.02673 0.91635 1.14744 1.37901 1.38897 0.36565 0.47435 0.50465 1.13243 0.85935 0.95026 0.90146 1.10689 1.08702 1.20641 0.34964 0.27388 0.37800 1.13254 0.85915 0.97604 0.86984 1.34876 1.05954 0.95578 0.45183 0.21380 0.35375 1.15943 0.83086 0.83142 0.76026 0.90921 0.95539 1.13743 0.07911 0.12151 0.30930 1.17432 0.81419 0.73340 0.61217 0.91290 0.85982 0.86440 0.10776 0.10302 0.14759 1.17433 0.81419 0.73381 0.60726 0.82859 0.87106 0.93523 0.05998 0.12616 0.19650 1.17432 0.81416 0.73013 0.64276 0.80834 0.88343 0.94048 0.02373 0.10071 0.23692 1.17441 0.81415 0.74389 0.61613 0.77960 0.85377 0.95332 0.07633 0.12600 0.18586 1.17441 0.81414 0.74398 0.61571 0.92749 0.81701 0.84197 0.15669 0.10136 0.12764 1.17423 0.81409 0.72319 0.65521 0.86739 0.90095 0.92282 0.09229 0.17016 0.21500 1.17465 0.81374 0.78998 0.36967 0.93333 0.85792 0.65971 0.04649 0.05758 0.17937 1.17436 0.81386 0.75168 0.48132 0.90490 0.90915 0.79260 -0.08778 -0.26031 0.22714 1.17439 0.81399 0.75351 0.57159 0.93623 0.92479 0.74536 0.08929 0.06369 0.23287 1.17441 0.81401 0.75660 0.55566 0.90877 0.96414 0.72675 0.02436 0.18117 0.20981 1.17433 0.81411 0.74884 0.55129 0.90498 0.94292 0.78636 0.04590 0.17112 0.24814 1.17434 0.81412 0.74987 0.55771 0.94917 0.90216 0.78130 0.13189 0.06629 0.24568 1.17457 0.81395 0.78609 0.32445 0.72346 0.93009 0.81878 0.00061 -0.09270 0.18673 0.50876 0.29859 0.51607 0.28238 0.51366 0.27145 0.50948 0.29689 0.51048 0.29141 0.51236 0.25078 0.51208 0.29753 0.51579 0.26963 0.51577 0.26912 0.51214 0.29523 0.50980 0.25235 0.50321 0.24223 0.51701 0.22998 0.50818 0.20703 0.50900 0.23063 0.50868 0.22839 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 F O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.195461 -0.245323 -0.221024 -0.093917 -0.329580 -0.347119 -0.354985 -0.323465 -0.320392 -0.535350 0.117581 0.293084 -0.305710 -0.315683 -0.387996 -0.372536 0.333962 0.192644 0.201545 0.214890 0.193633 0.198111 0.236863 0.190391 0.214584 0.215106 0.192633 0.237856 0.254560 0.253007 0.284797 0.260369 0.262924 0.00000 -2.59024442e-01 -5.83283199e-01 8.11722414e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6584 -1.4826 0.2063 1.6352 -120.8990 -99.4892 -100.7108 1.6008 3.2115 2.0268 -13.8660 7.5438 6.3222 1.6008 3.2115 2.0268 -106.7421 -31.9832 -7.5264 -15.7445 86.5797 13.7597 -2.0691 -0.5587 0.8273 8.1502 -9732.3824 -927.7410 -232.2936 46.3197 241.5670 42.7385 11.2428 36.4036 2.8593 -1461.8496 -1429.8589 -190.4654 28.1075 0.7046 12.9526 0 -808.9808524 3.063E-9 1.99E-5 -10.3090147,5.6085997,4.7004149,1.1901538,2.3876985,1.506846 C01 [X(C13H16F1N1O2)] -0.2590244 -0.5832832 0.0811722 @ -0.000026998 -0.000026435 0.000003611 0.000010822 -0.000003511 0.000005743 0.000009544 0.000078087 -0.000025465 0.000004263 0.000024324 0.000024510 0.000004590 -0.000013380 0.000003268 -0.000024010 -0.000000585 0.000002648 -0.000026163 -0.000001104 -0.000035153 0.000001292 0.000024033 0.000017821 0.000012584 0.000030939 -0.000009751 0.000011242 -0.000025509 0.000046878 -0.000024686 -0.000089214 -0.000039227 0.000015056 -0.000013784 0.000007222 0.000004558 0.000003597 0.000013526 -0.000017278 -0.000008202 -0.000026309 0.000011725 0.000004408 0.000001970 0.000011890 -0.000001141 -0.000007938 0.000023798 -0.000005060 -0.000005666 0.000001808 0.000001483 -0.000001252 0.000018625 -0.000003080 0.000020849 -0.000003136 0.000011780 -0.000012008 0.000001398 -0.000000450 -0.000011072 0.000007953 0.000001720 -0.000010267 0.000003404 -0.000007290 -0.000010364 0.000008154 0.000005094 0.000034221 -0.000003480 -0.000001706 0.000028796 -0.000002061 0.000020828 0.000009487 -0.000009509 0.000027787 0.000008581 -0.000034186 0.000004778 -0.000005813 0.000001380 0.000011661 -0.000006472 0.000016868 -0.000012628 0.000003828 -0.000007040 -0.000011454 -0.000021650 0.000004302 -0.000010756 0.000018106 -0.000006706 -0.000015232 -0.000022656 221.1430031999999 AuxInfo=1/0/N:13,14,15,16,10,7,5,6,8,9,12,17,11,1,4,3,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,16.1/rA:33FOO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s2s6;s7;s3s10;s11;s12;s12;s13;s14;s1s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000200802 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H16FNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.1430031999999 0 1 AuxInfo=1/0/N:13,14,15,16,10,7,5,6,8,9,12,17,11,1,4,3,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,16.1/rA:33FOO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s2s6;s7;s3s10;s11;s12;s12;s13;s14;s1s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5674.inp" -scrdir="/scratch/" chk=000200802-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000200802 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 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000100 0.000027 0.062851 0.018027 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.385438e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1128.5524298766 202 472 202 63 63 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 33 33 33 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 0 221.1430031999999 AuxInfo=1/0/N:13,14,15,16,10,7,5,6,8,9,12,17,11,1,4,3,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,16.1/rA:33FOO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s2s6;s7;s3s10;s11;s12;s12;s13;s14;s1s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.671227 0.000000 6.411820 7.106959 0.000000 9.060766 2.912980 4.246938 0.000000 9.356494 2.485881 5.141823 1.487434 0.000000 10.391542 2.482325 5.040674 1.488234 2.434722 0.000000 8.084765 4.313175 2.797233 1.483363 2.482373 2.458234 0.000000 10.510162 1.471408 6.561726 2.480402 1.537979 2.865042 3.827929 0.000000 11.424197 1.473418 6.480230 2.478568 2.867157 1.535958 3.810003 2.403682 0.000000 6.616254 5.307927 2.438901 2.505222 3.117448 3.812013 1.538713 4.456625 4.957115 0.000000 5.708552 6.732509 1.267232 3.855399 4.572827 4.957834 2.554652 5.963419 6.255584 1.530625 0.000000 4.205555 7.909344 2.405521 5.103330 5.642598 6.328038 3.950021 6.968321 7.522296 2.611130 1.503862 0.000000 3.695266 7.979633 3.703344 5.390660 5.686043 6.767565 4.537314 6.853555 7.758013 3.010787 2.567249 1.421639 0.000000 3.693101 9.201777 2.819475 6.342232 6.959046 7.453575 5.065363 8.327585 8.735036 3.901541 2.512029 1.422835 2.452143 0.000000 2.415655 9.295231 4.867060 6.776390 7.004085 8.163947 5.946469 8.108807 9.111551 4.420591 3.855936 2.461750 1.409921 2.835244 0.000000 2.418284 10.370363 4.226171 7.560154 8.078911 8.743945 6.360305 9.396589 9.961792 5.073509 3.818062 2.462838 2.839115 1.406769 2.473821 0.000000 1.405730 10.376442 5.036399 7.709107 8.062099 9.019013 6.693077 9.265341 10.093156 5.242990 4.302908 2.799826 2.415232 2.412079 1.406276 1.407874 0.000000 9.793058 2.776353 5.290368 2.161339 1.120110 2.741109 2.782901 2.180012 3.309434 3.599528 4.885343 6.020575 6.196658 7.248243 7.513812 8.407660 8.487472 0.000000 8.511862 3.428176 5.021358 2.130099 1.106086 3.397132 2.720057 2.165158 3.855532 2.766143 4.225789 5.058942 4.893899 6.425430 6.140549 7.427921 7.270701 1.799595 0.000000 10.377161 3.430986 4.821602 2.121423 3.391340 1.106351 2.665282 3.855675 2.170661 3.987443 4.906162 6.297360 6.868338 7.309781 8.250219 8.622392 9.000625 3.753455 4.229313 0.000000 10.847445 2.765791 5.196379 2.165887 2.742821 1.119241 2.768614 3.301670 2.175186 4.254979 5.276058 6.710333 7.261674 7.759364 8.669842 9.092192 9.458083 2.573085 3.762296 1.800178 0.000000 8.403240 4.583820 2.880480 2.169375 2.724569 2.857266 1.118005 4.175676 4.261964 2.186507 2.879286 4.279926 4.981503 5.266339 6.359833 6.585334 7.014360 2.556019 3.010645 3.202379 2.714385 0.000000 8.306925 4.825253 2.543906 2.107520 3.408894 2.564407 1.104551 4.584693 4.001641 2.156780 2.683676 4.138766 4.932269 5.068739 6.310516 6.416875 6.908615 3.713883 3.757876 2.293321 2.918245 1.777348 0.000000 10.257997 2.121793 6.744506 2.755570 2.176616 3.281425 4.121248 1.111713 2.679668 4.510161 6.032246 6.910267 6.654559 8.300716 7.846670 9.294021 9.060374 3.099014 2.473569 4.077373 3.993448 4.710501 4.794075 0.000000 10.950613 2.061226 7.321778 3.443796 2.191490 3.846444 4.660333 1.102677 3.331978 5.177277 6.671760 7.587622 7.367851 8.956461 8.555766 9.966438 9.754774 2.483938 2.546604 4.887584 4.085718 4.845283 5.515781 1.810730 0.000000 12.420185 2.062693 7.199962 3.443597 3.851227 2.191140 4.638170 3.331299 1.102485 5.906960 7.117585 8.446688 8.770707 9.600257 10.137794 10.867521 11.073200 4.098545 4.889674 2.555409 2.481968 4.975987 4.678553 3.665655 4.112083 0.000000 11.213865 2.122928 6.658720 2.749528 3.276795 2.176546 4.099834 2.677230 1.111485 5.014220 6.324844 7.479416 7.603237 8.716392 8.902470 9.876509 9.924028 3.994694 4.068985 2.483070 3.096417 4.785438 4.218912 2.470562 3.665731 1.810424 0.000000 6.494582 5.351162 3.173299 2.879041 2.930695 4.298580 2.201428 4.290849 5.304805 1.108290 2.158925 2.836938 2.884946 4.178576 4.223998 5.200857 5.180826 3.318769 2.260410 4.709687 4.639268 2.509603 3.088690 4.413155 4.803670 6.304651 5.425514 0.000000 6.570812 5.299713 3.140734 2.633386 3.340895 3.946871 2.162216 4.404173 4.868504 1.109498 2.165752 2.888502 2.963930 4.221357 4.305589 5.257650 5.253550 4.099065 2.946735 4.031660 4.639323 3.088559 2.566273 4.183730 5.197963 5.865283 4.678654 1.772619 0.000000 4.572479 7.154885 4.063187 4.757373 4.902570 6.198168 4.163429 5.953133 7.040261 2.646879 2.807002 2.189998 1.094153 3.449739 2.160758 3.933213 3.404628 5.511357 4.036253 6.413742 6.756608 4.699915 4.716452 5.694774 6.428036 8.093656 6.848375 2.338109 2.421725 0.000000 4.594921 9.364375 2.451481 6.472970 7.213462 7.421109 5.086647 8.631136 8.798802 4.194845 2.671928 2.164325 3.432873 1.094645 3.929513 2.182661 3.417747 7.407011 6.824242 7.183500 7.630294 5.176029 4.919927 8.689183 9.309335 9.577270 8.856123 4.621588 4.644816 4.341282 0.000000 2.637176 9.591364 5.849871 7.269546 7.352958 8.702412 6.614026 8.319851 9.513250 5.076172 4.757686 3.463534 2.194355 3.928370 1.093522 3.453372 2.170034 7.921621 6.406160 8.859237 9.260543 7.070972 7.064090 7.973640 8.682154 10.574195 9.240751 4.749014 4.835094 2.514917 5.022806 0.000000 2.642600 11.360235 4.898415 8.516978 9.082011 9.639200 7.257141 10.427778 10.905236 6.052336 4.703223 3.464538 3.932364 2.192002 3.453926 1.093603 2.172634 9.364576 8.465262 9.459567 9.944688 7.423372 7.229416 10.347544 11.008451 11.776038 10.837569 6.220255 6.272003 5.026346 2.550073 4.338153 0.000000 C13H16FNO2 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 0 221.1430031999999 AuxInfo=1/0/N:13,14,15,16,10,7,5,6,8,9,12,17,11,1,4,3,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,16.1/rA:33FOO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s2s6;s7;s3s10;s11;s12;s12;s13;s14;s1s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3729974 0.1453128 0.1342955 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= 9045 NPrTT= 46158 LenC2= 7682 LenP2D= 25051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.85D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 194 195 195 195 195 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -808.727883057255 -808.810195276054 -0.082312218799 -808.883015418137 -0.072820142083 -808.377593369713 0.505422048424 -808.935406282104 -0.557812912390 -808.978120321560 -0.042714039456 -808.980693646435 -0.002573324875 -808.980949879351 -0.000256232916 -808.980962372745 -0.000012493394 -808.980966519625 -0.000004146880 -808.980850344490 0.000116175135 -808.980850601353 -0.000000256863 -808.980850494667 0.000000106685 -808.980850778979 -0.000000284311 -808.980850795509 -0.000000016530 -808.980850795827 -0.000000000318 -808.980850795890 -0.000000000063 -808.980850795891 -0.000000000001 -808.980850796 18 8.050595710226e+02 -4.147408060921e+03 1.404815209226e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 402653184 MDV= 192312641 LenX= 192312641 LenY= 192271396 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389181. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.76D-15 1.00D-09 XBig12= 3.41D+02 1.27D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.76D-15 1.00D-09 XBig12= 1.31D+02 3.49D+00. 99 vectors produced by pass 2 Test12= 8.76D-15 1.00D-09 XBig12= 6.73D-01 9.17D-02. 99 vectors produced by pass 3 Test12= 8.76D-15 1.00D-09 XBig12= 3.28D-04 1.28D-03. 66 vectors produced by pass 4 Test12= 8.76D-15 1.00D-09 XBig12= 3.78D-08 1.87D-05. 6 vectors produced by pass 5 Test12= 8.76D-15 1.00D-09 XBig12= 3.94D-12 2.52D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.00D-09 XBig12= 7.32D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 470 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.475 10.239 152.955 0.439 -2.022 92.180 334.297 35.246 318.746 -6.015 -12.372 153.012 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1761.700S Sat Nov 4 18:22:10 2017 -24.29024 -18.76343 -18.75871 -13.99755 -10.01229 -10.00071 -9.94175 -9.94092 -9.93906 -9.93802 -9.93769 -9.93621 -9.93434 -9.92509 -9.92472 -9.92265 -9.91545 -1.11943 -0.95878 -0.93231 -0.84288 -0.81032 -0.72595 -0.71023 -0.70153 -0.69917 -0.63847 -0.59204 -0.58778 -0.58540 -0.55553 -0.51269 -0.50403 -0.49273 -0.46187 -0.45249 -0.43696 -0.42915 -0.42170 -0.42028 -0.41509 -0.41009 -0.40788 -0.40599 -0.38382 -0.37914 -0.36565 -0.35800 -0.35561 -0.34765 -0.33891 -0.33250 -0.32445 -0.31820 -0.31618 -0.31305 -0.29868 -0.25846 -0.25702 -0.24262 -0.21432 -0.20351 -0.17320 -0.10590 -0.06736 -0.01896 0.03430 0.05005 0.07592 0.08065 0.08580 0.09096 0.09318 0.10438 0.11811 0.12352 0.12691 0.13065 0.13227 0.14028 0.14241 0.14597 0.15655 0.16274 0.16683 0.16999 0.17883 0.18916 0.19323 0.19595 0.20497 0.20746 0.21489 0.22670 0.23633 0.24195 0.24590 0.25351 0.25774 0.27702 0.28560 0.29212 0.30215 0.30682 0.31130 0.31293 0.32303 0.32542 0.33593 0.33902 0.34388 0.35047 0.35777 0.36296 0.36626 0.37178 0.37665 0.38144 0.39373 0.39822 0.40034 0.42081 0.42753 0.43055 0.44536 0.45755 0.46395 0.47451 0.48285 0.49119 0.50230 0.51002 0.54120 0.55465 0.59236 0.61054 0.61712 0.63213 0.64801 0.68282 0.72254 0.72612 0.74979 0.78491 0.80521 0.82326 0.84704 0.86771 0.87931 0.88185 0.88537 0.89602 0.90346 0.91855 0.93092 0.93976 0.94826 0.95552 0.97528 0.98956 1.00234 1.02855 1.03155 1.04617 1.06772 1.08055 1.09513 1.11549 1.13002 1.14068 1.14720 1.16053 1.19308 1.20032 1.20717 1.24810 1.28693 1.32559 1.42007 1.45124 1.48597 1.56207 1.66068 1.70723 1.91189 22.27562 22.45560 22.47635 22.53914 22.54539 22.55112 22.57264 22.60447 22.64845 22.65777 22.66853 22.67559 22.74997 31.53921 41.52269 41.53393 52.97280 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 F O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.195460 -0.245324 -0.221022 -0.093932 -0.329657 -0.347027 -0.354959 -0.323400 -0.320440 -0.535354 0.117567 0.293110 -0.305725 -0.315685 -0.388000 -0.372532 0.333961 0.192655 0.201559 0.214871 0.193615 0.198104 0.236859 0.190375 0.214573 0.215113 0.192642 0.237854 0.254561 0.253004 0.284799 0.260372 0.262923 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F O O N C C C C C C C C C C C C C -0.195460 -0.245324 -0.221022 -0.093932 0.064557 0.061459 0.080005 0.081548 0.087314 -0.042939 0.117567 0.293110 -0.052721 -0.030886 -0.127629 -0.109609 0.333961 0.00000 -2.57361667e-01 -5.85470209e-01 6.99301198e-02 2.12475104e+02 1.02385410e+01 1.52954978e+02 4.39010422e-01 -2.02193380e+00 9.21803076e+01 -0.0005 0.0007 0.0007 3.6687 6.2228 13.1802 28.2476 34.4104 47.9649 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.0620 32.8761 47.9404 64.3955 90.2099 116.6427 136.4436 184.2232 205.3010 236.2733 281.3059 284.4132 313.6100 363.8691 385.6095 403.1631 411.4752 448.8102 467.1594 479.7592 494.3756 567.7489 570.8337 599.4591 624.8855 721.7793 723.8546 780.5575 793.5149 807.4186 821.0146 824.8260 841.6335 851.3200 900.4887 954.6785 974.7066 988.7504 1002.6168 1009.1167 1027.9251 1033.3693 1054.4465 1071.5809 1093.6851 1103.8481 1105.6510 1130.5115 1142.3279 1156.6420 1188.9042 1192.0781 1202.4442 1214.1295 1247.5572 1267.2559 1289.7549 1292.1622 1295.7441 1307.1232 1331.7405 1344.1500 1362.5912 1370.1037 1380.5038 1392.9969 1410.6561 1433.0861 1442.7597 1448.4707 1450.4550 1458.2826 1473.7210 1491.1969 1571.3778 1601.1111 1612.5992 2859.8926 2868.5028 2885.3415 2952.2908 2956.4489 2970.4200 3020.0743 3027.6235 3030.5934 3052.9602 3079.3270 3083.1767 3155.7949 3157.8179 3178.2838 3181.2507 4.0066 3.8570 6.0198 4.5519 4.0385 4.2248 3.4191 6.2725 3.2132 1.8043 5.8944 6.0776 2.3594 7.2363 2.7832 2.6797 2.9463 6.0590 2.9713 3.0816 3.8979 2.3096 4.3646 2.3425 7.1858 3.2511 4.2591 3.0589 1.9265 4.1685 1.6026 2.3405 1.6531 1.5456 2.3970 1.3628 4.1405 1.3449 2.9650 2.4748 2.2101 2.0296 1.9846 2.9903 3.3676 2.0835 1.3223 2.2844 2.6113 1.3975 1.2911 1.2250 2.1457 1.9398 1.4700 1.2730 1.2041 1.2907 1.3422 1.8775 1.2909 1.2969 1.4549 1.2695 5.7611 1.5149 3.9932 1.1025 1.0817 1.0827 1.0962 1.0954 1.0942 2.5866 8.1434 7.3128 7.1580 1.0703 1.0699 1.0702 1.0664 1.0666 1.0597 1.0960 1.0885 1.0907 1.0906 1.0962 1.0977 1.0884 1.0892 1.0964 1.0974 0.0019 0.0025 0.0082 0.0111 0.0194 0.0339 0.0375 0.1254 0.0798 0.0593 0.2748 0.2897 0.1367 0.5645 0.2438 0.2566 0.2939 0.7191 0.3821 0.4179 0.5613 0.4386 0.8379 0.4960 1.6532 0.9979 1.3148 1.0980 0.7147 1.6011 0.6365 0.9382 0.6899 0.6600 1.1452 0.7318 2.3177 0.7747 1.7561 1.4848 1.3759 1.2769 1.3001 2.0231 2.3733 1.4958 0.9524 1.7202 2.0077 1.1016 1.0752 1.0256 1.8279 1.6847 1.3480 1.2045 1.1801 1.2697 1.3277 1.8900 1.3490 1.3805 1.5916 1.4040 6.4689 1.7319 4.6818 1.3341 1.3266 1.3384 1.3587 1.3725 1.4002 3.3889 11.8473 11.0453 10.9671 5.1579 5.1869 5.2495 5.4766 5.4926 5.5091 5.8896 5.8785 5.9022 5.9890 6.1241 6.1480 6.3866 6.3991 6.5252 6.5435 0.8418 0.2367 0.5749 2.1089 3.5827 0.4770 0.6523 1.3410 13.8503 1.8908 3.9264 0.2335 13.5851 1.4914 4.3357 5.7517 0.0377 5.3424 2.1445 7.5908 5.0002 10.2332 18.7194 15.9503 0.3686 1.3077 4.3167 2.9563 30.6739 4.4612 20.1574 24.3878 7.9131 52.2464 19.7098 0.6883 73.0258 1.0669 2.2817 7.5233 10.8105 1.8193 22.4344 15.5060 37.2032 6.6476 13.7933 62.2054 13.5326 81.6495 4.9175 8.5404 13.8530 61.2939 94.4632 5.6505 16.4361 5.4129 9.0804 128.3857 19.7037 29.8539 11.5140 4.0619 13.7756 20.5399 21.4756 11.4111 2.4617 1.1324 18.2322 2.2067 13.5566 24.4424 125.7389 83.5286 55.1248 55.0360 57.3611 126.3914 33.2312 102.5360 27.1387 10.5836 53.6433 31.5584 26.1101 40.1625 37.5017 7.0404 0.1223 3.7481 4.0675 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.00 0.09 -0.01 -0.02 0.13 0.00 0.01 0.01 -0.01 0.02 -0.05 0.02 -0.03 0.02 -0.02 0.02 -0.04 0.01 0.00 -0.13 -0.01 -0.02 0.12 -0.05 0.04 0.06 0.00 -0.01 -0.18 0.00 0.00 -0.07 0.01 0.00 -0.05 0.01 -0.02 -0.21 0.01 0.02 0.16 0.01 -0.02 -0.17 0.01 0.02 0.21 0.01 0.00 0.04 0.08 -0.09 0.01 0.02 -0.03 0.01 -0.05 0.06 -0.09 0.03 -0.03 -0.05 0.06 -0.02 -0.13 -0.03 0.01 -0.15 -0.06 0.03 0.13 0.02 -0.06 0.17 -0.05 0.03 0.07 -0.10 0.09 0.07 -0.01 0.06 -0.24 0.02 -0.08 -0.22 0.01 -0.04 -0.37 0.01 0.03 0.28 0.01 -0.04 -0.30 0.01 0.04 0.37 -0.02 0.01 -0.14 0.01 0.00 -0.04 0.01 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