Gaussian 09 GINC-KIMIK2123 CBGUSER 000048842 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:14,7,11,16,15,13,12,8,6,4,10,9,5,3,2,1/CRV:4.3,5.3,6.3,7.3,11.3,12.3/rA:35OONCCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s5;s4;s3;s1;s2s9;s8;s9;s10;s11;s12;s13s15;s4;s5;s6;s6;s3;s7;s7;s7;s8;s8;s11;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23766.inp" -scrdir="/scratch/" chk=000048842.chk nprocshared=8 mem=31GB #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 000048842 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 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 1 1 1 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 1.0078250 1.0078250 1.0078250 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 14 14 14 15 15 16 5 9 6 10 4 8 21 5 7 17 6 18 19 20 22 23 24 11 25 26 10 12 13 14 27 28 15 29 16 30 31 32 33 16 34 35 1.4344 1.37 1.4311 1.3701 1.4434 1.4613 1.0197 1.5216 1.524 1.0984 1.523 1.0992 1.0953 1.0971 1.0967 1.0962 1.0952 1.524 1.0948 1.0969 1.3965 1.3951 1.3951 1.5221 1.0971 1.0969 1.395 1.0866 1.3951 1.0866 1.0946 1.0945 1.0946 1.3953 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 5 6 4 4 8 3 3 3 5 5 7 1 1 1 4 4 6 2 2 2 5 5 19 4 4 4 22 22 23 3 3 3 11 11 25 1 1 10 2 2 9 8 8 8 14 14 27 9 9 15 10 10 16 11 11 11 31 31 32 12 12 16 13 13 15 1 2 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 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 9 10 8 21 21 5 7 17 7 17 17 4 6 18 6 18 18 5 19 20 19 20 20 22 23 24 23 24 24 11 25 26 25 26 26 10 12 12 9 13 13 14 27 28 27 28 28 15 29 29 16 30 30 31 32 33 32 33 33 16 34 34 15 35 35 112.112 111.9455 111.4371 110.3898 109.5099 110.6234 110.256 109.2647 111.3139 107.2271 108.0535 107.7217 109.7105 107.8682 111.3418 109.9327 110.1707 110.211 107.2834 107.4606 110.7589 112.9029 108.0043 110.3376 112.4452 112.3346 107.0609 105.7624 108.5502 112.391 111.4552 109.8735 106.207 108.8114 107.9299 122.8226 117.1139 120.0617 122.8202 117.1204 120.0577 112.7369 109.8184 109.6909 108.6892 108.849 106.8775 119.8303 120.5359 119.6303 119.8265 120.5561 119.6138 110.962 110.2819 110.9131 108.119 108.3263 108.138 120.0935 119.955 119.9509 120.1009 119.9596 119.939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 9 9 9 5 5 10 10 10 6 6 8 8 8 21 21 21 4 4 4 21 21 21 3 3 3 7 7 7 17 17 17 3 3 3 5 5 5 17 17 17 1 1 1 4 4 4 18 18 18 3 3 3 25 25 25 26 26 26 1 1 12 12 1 1 10 10 2 2 9 9 8 8 8 27 27 27 28 28 28 9 9 29 29 10 10 30 30 12 12 34 34 1 1 1 1 1 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 5 5 5 9 9 6 6 6 10 10 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 6 18 10 12 5 19 20 9 13 5 7 17 5 7 17 11 25 26 11 25 26 1 6 18 1 6 18 1 6 18 22 23 24 22 23 24 22 23 24 2 19 20 2 19 20 2 19 20 14 27 28 14 27 28 14 27 28 2 13 2 13 15 29 15 29 16 30 16 30 31 32 33 31 32 33 31 32 33 16 34 16 34 15 35 15 35 13 35 13 35 -167.7151 -46.3611 73.6611 15.8393 -164.657 -46.5028 -167.1732 76.9009 15.688 -164.7787 179.5606 -56.8765 61.7376 -58.5205 65.0423 -176.3435 -178.7923 62.1129 -57.4766 58.7811 -60.3137 -179.9032 63.661 -56.6701 -179.0471 -59.2895 -179.6206 58.0024 -177.2758 62.3932 -59.9838 -167.3793 -47.9298 74.8792 -44.2184 75.2311 -161.9599 73.2682 -167.2824 -44.4734 64.1999 -177.2377 -55.9744 -176.6484 -58.086 63.1773 -54.4087 64.1536 -174.5831 -179.1032 -57.7487 59.4286 -56.9816 64.3729 -178.4498 58.9755 -179.67 -62.4928 1.1276 -178.3925 -178.3621 2.1179 179.0264 -0.2974 -1.4554 179.2208 178.9959 -0.3114 -1.4573 179.2354 60.4592 -179.7641 -59.9951 -61.5346 58.2421 178.0111 -177.5961 -57.8193 61.9496 0.1401 -179.5932 179.47 -0.2633 0.142 -179.5915 179.4559 -0.2776 0.517 -179.7494 -179.7497 -0.0161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 8108 LenP2D= 26526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.51D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00449 0.00472 0.00491 0.00848 0.01022 0.01093 0.01698 0.02031 0.02126 0.02136 0.02152 0.02153 0.02154 0.02154 0.02154 0.02156 0.02352 0.03627 0.03945 0.04247 0.04424 0.04831 0.04904 0.04973 0.05175 0.05554 0.05574 0.05582 0.05630 0.05640 0.05972 0.06411 0.08275 0.08373 0.09170 0.11346 0.11624 0.12156 0.12246 0.12712 0.15446 0.15745 0.15998 0.15999 0.16000 0.16000 0.16001 0.16012 0.16038 0.16047 0.16206 0.17750 0.18891 0.19509 0.20880 0.21813 0.21999 0.22370 0.22493 0.24310 0.24488 0.24971 0.29111 0.29699 0.30079 0.30198 0.31646 0.33526 0.33824 0.33945 0.34014 0.34046 0.34063 0.34079 0.34201 0.34223 0.34247 0.34284 0.34301 0.34310 0.34768 0.35206 0.35220 0.35260 0.35405 0.35869 0.36960 0.39358 0.40980 0.41273 0.42301 0.44504 0.46178 0.46425 0.46452 0.48039 0.48394 0.49542 RFO step: Lambda=-2.34730963D-07. 1 2 0.00153742 0.00000097 0.00000043 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.82052 2.67319 2.80225 2.66786 2.80065 2.79210 1.94675 2.91350 2.93640 2.09881 2.89853 2.09666 2.08210 2.08640 2.09112 2.08636 2.08698 2.91518 2.11390 2.09610 2.68861 2.66414 2.66456 2.91686 2.09696 2.09074 2.66802 2.06891 2.66754 2.06846 2.09097 2.08791 2.09093 2.67680 2.06910 2.06913 1.98922 1.97514 2.03873 1.92855 1.96246 1.89826 2.01007 1.86753 1.93185 1.85966 1.88959 1.85874 1.90032 1.88023 1.98721 1.92199 1.91173 1.92445 1.83546 1.92382 1.94212 1.91932 1.91727 1.93988 1.92574 1.93173 1.88684 1.88004 1.89813 1.93451 1.98183 1.88427 1.89596 1.90570 1.85901 2.12897 2.05934 2.09488 2.12977 2.06109 2.09231 1.96286 1.90415 1.89402 1.91183 1.92866 1.85926 2.09364 2.06869 2.12082 2.09437 2.06629 2.12247 1.94167 1.94080 1.93836 1.88085 1.87938 1.88001 2.09487 2.08838 2.09990 2.09601 2.08809 2.09906 -2.94130 -0.79158 1.28025 0.25712 -2.88090 -0.82798 -2.92329 1.29435 0.27936 -2.86685 2.94980 -1.15385 0.94725 -1.06086 1.11867 -3.06341 -3.00883 1.13456 -0.92240 1.01787 -1.12192 3.10430 1.10043 -0.99398 3.13435 -1.12437 3.06441 0.90955 3.10809 1.01368 -1.14117 3.05504 -1.13517 0.96664 -1.06622 1.02676 3.12857 0.96606 3.05904 -1.12233 1.09450 3.12422 -1.03049 -3.11789 -1.08817 1.04031 -0.95747 1.07225 -3.08246 -3.13704 -1.01214 1.00702 -0.94814 1.17675 -3.08727 1.07262 -3.08568 -1.06652 0.02317 -3.11373 -3.12207 0.02422 3.12554 -0.00626 -0.01255 3.13884 3.13086 -0.00008 -0.01524 3.13700 1.04954 -3.13699 -1.04362 -1.07098 1.02568 3.11904 -3.11416 -1.01750 1.07587 -0.00800 -3.14146 3.12351 -0.00995 -0.00528 -3.13933 3.12531 -0.00875 0.01699 -3.13219 -3.13279 0.00122 -0.00017 -0.00003 -0.00012 0.00004 -0.00012 -0.00004 0.00001 0.00001 0.00002 0.00004 0.00005 0.00002 0.00001 0.00004 0.00000 0.00000 0.00002 0.00000 0.00004 0.00003 0.00008 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00005 0.00001 -0.00002 0.00001 0.00002 -0.00005 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00003 0.00000 -0.00004 0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00004 0.00004 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00036 -0.00018 -0.00026 -0.00014 0.00001 0.00003 0.00006 0.00009 0.00010 -0.00005 0.00012 0.00007 0.00002 0.00007 0.00007 0.00002 0.00008 0.00003 0.00004 -0.00001 0.00013 0.00005 0.00004 0.00013 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00004 0.00001 0.00008 0.00002 0.00002 0.00011 0.00006 0.00009 -0.00002 -0.00014 0.00007 0.00018 0.00009 -0.00018 -0.00011 -0.00007 0.00011 0.00008 0.00017 -0.00005 -0.00017 -0.00011 0.00002 0.00024 0.00008 -0.00006 0.00000 -0.00027 -0.00001 0.00016 0.00011 -0.00005 -0.00018 -0.00004 0.00005 0.00002 0.00006 -0.00011 -0.00003 0.00001 -0.00002 0.00007 -0.00005 -0.00005 0.00009 -0.00004 -0.00003 0.00005 0.00009 -0.00001 -0.00009 -0.00001 0.00006 0.00005 -0.00011 0.00006 0.00005 -0.00011 0.00005 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00022 0.00027 0.00028 -0.00030 -0.00019 0.00010 0.00002 0.00016 -0.00009 0.00001 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-0.00003 0.00008 0.00008 -0.00005 -0.00003 0.00006 -0.00004 -0.00002 -0.00001 -0.00007 -0.00008 0.00005 0.00007 0.00005 -0.00001 -0.00001 0.00002 -0.00004 0.00000 0.00004 0.00157 0.00150 0.00173 -0.00118 -0.00110 0.00000 0.00001 0.00004 0.00033 0.00039 0.00008 -0.00008 0.00011 0.00062 0.00046 0.00065 -0.00111 -0.00119 -0.00120 -0.00169 -0.00177 -0.00178 0.00028 0.00003 0.00058 0.00025 -0.00001 0.00054 0.00035 0.00009 0.00064 0.00086 0.00092 0.00087 0.00062 0.00069 0.00063 0.00056 0.00062 0.00057 -0.00098 -0.00071 -0.00130 -0.00079 -0.00052 -0.00111 -0.00148 -0.00121 -0.00180 -0.00013 -0.00028 -0.00009 -0.00008 -0.00023 -0.00004 -0.00006 -0.00021 -0.00002 0.00036 0.00030 0.00028 0.00022 -0.00023 -0.00021 -0.00015 -0.00013 -0.00018 -0.00016 -0.00012 -0.00010 0.00035 0.00036 0.00033 0.00049 0.00050 0.00047 0.00042 0.00043 0.00040 -0.00002 0.00000 -0.00004 -0.00002 -0.00005 -0.00001 -0.00007 -0.00003 0.00012 0.00009 0.00010 0.00007 2.81981 2.67295 2.80170 2.66776 2.80026 2.79195 1.94675 2.91366 2.93652 2.09888 2.89876 2.09673 2.08214 2.08654 2.09114 2.08634 2.08705 2.91517 2.11401 2.09615 2.68881 2.66413 2.66451 2.91691 2.09698 2.09078 2.66802 2.06895 2.66755 2.06850 2.09099 2.08791 2.09097 2.67686 2.06911 2.06914 1.98982 1.97533 2.03887 1.92875 1.96260 1.89801 2.01028 1.86769 1.93176 1.85967 1.88954 1.85888 1.90056 1.88056 1.98697 1.92165 1.91164 1.92470 1.83566 1.92407 1.94190 1.91909 1.91705 1.93970 1.92578 1.93179 1.88696 1.88010 1.89804 1.93439 1.98187 1.88428 1.89606 1.90567 1.85900 2.12890 2.05949 2.09479 2.12957 2.06130 2.09231 1.96267 1.90415 1.89419 1.91180 1.92863 1.85935 2.09372 2.06863 2.12079 2.09444 2.06624 2.12245 1.94166 1.94073 1.93828 1.88090 1.87945 1.88006 2.09486 2.08837 2.09993 2.09597 2.08809 2.09910 -2.93973 -0.79008 1.28197 0.25594 -2.88200 -0.82798 -2.92328 1.29438 0.27968 -2.86646 2.94988 -1.15393 0.94736 -1.06024 1.11914 -3.06276 -3.00994 1.13337 -0.92360 1.01618 -1.12369 3.10252 1.10071 -0.99395 3.13493 -1.12413 3.06440 0.91010 3.10844 1.01378 -1.14053 3.05590 -1.13425 0.96751 -1.06559 1.02744 3.12921 0.96662 3.05965 -1.12177 1.09352 3.12351 -1.03179 -3.11868 -1.08869 1.03920 -0.95895 1.07105 -3.08426 -3.13717 -1.01243 1.00693 -0.94822 1.17652 -3.08731 1.07256 -3.08588 -1.06653 0.02354 -3.11342 -3.12179 0.02444 3.12531 -0.00647 -0.01269 3.13870 3.13068 -0.00024 -0.01536 3.13690 1.04989 -3.13662 -1.04329 -1.07049 1.02618 3.11951 -3.11374 -1.01706 1.07627 -0.00802 -3.14146 3.12347 -0.00998 -0.00533 -3.13935 3.12524 -0.00878 0.01712 -3.13210 -3.13268 0.00129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000024 0.005325 0.001537 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.049307e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 14 14 14 15 15 16 5 9 6 10 4 8 21 5 7 17 6 18 19 20 22 23 24 11 25 26 10 12 13 14 27 28 15 29 16 30 31 32 33 16 34 35 1.4926 1.4146 1.4829 1.4118 1.482 1.4775 1.0302 1.5418 1.5539 1.1106 1.5338 1.1095 1.1018 1.1041 1.1066 1.1041 1.1044 1.5426 1.1186 1.1092 1.4227 1.4098 1.41 1.5435 1.1097 1.1064 1.4119 1.0948 1.4116 1.0946 1.1065 1.1049 1.1065 1.4165 1.0949 1.0949 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 5 6 4 4 8 3 3 3 5 5 7 1 1 1 4 4 6 2 2 2 5 5 19 4 4 4 22 22 23 3 3 3 11 11 25 1 1 10 2 2 9 8 8 8 14 14 27 9 9 15 10 10 16 11 11 11 31 31 32 12 12 16 13 13 15 1 2 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 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 9 10 8 21 21 5 7 17 7 17 17 4 6 18 6 18 18 5 19 20 19 20 20 22 23 24 23 24 24 11 25 26 25 26 26 10 12 12 9 13 13 14 27 28 27 28 28 15 29 29 16 30 30 31 32 33 32 33 33 16 34 34 15 35 35 113.9738 113.1674 116.8109 110.4975 112.4406 108.7621 115.1682 107.0017 110.6868 106.5505 108.2654 106.4979 108.8802 107.729 113.8587 110.1219 109.5338 110.2628 105.164 110.2267 111.2754 109.9691 109.8513 111.1469 110.3368 110.6798 108.1078 107.7186 108.7549 110.839 113.5503 107.9607 108.6304 109.1884 106.5136 121.9808 117.9914 120.0275 122.0268 118.092 119.8807 112.4633 109.0996 108.5196 109.5397 110.5038 106.528 119.9568 118.5269 121.5138 119.9988 118.3896 121.6088 111.2495 111.1997 111.0599 107.7649 107.6805 107.7164 120.0273 119.6554 120.3157 120.0924 119.6386 120.2675 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 9 9 9 5 5 10 10 10 6 6 8 8 8 21 21 21 4 4 4 21 21 21 3 3 3 7 7 7 17 17 17 3 3 3 5 5 5 17 17 17 1 1 1 4 4 4 18 18 18 3 3 3 25 25 25 26 26 26 1 1 12 12 1 1 10 10 2 2 9 9 8 8 8 27 27 27 28 28 28 9 9 29 29 10 10 30 30 12 12 34 1 1 1 1 1 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 5 5 5 9 9 6 6 6 10 10 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 6 18 10 12 5 19 20 9 13 5 7 17 5 7 17 11 25 26 11 25 26 1 6 18 1 6 18 1 6 18 22 23 24 22 23 24 22 23 24 2 19 20 2 19 20 2 19 20 14 27 28 14 27 28 14 27 28 2 13 2 13 15 29 15 29 16 30 16 30 31 32 33 31 32 33 31 32 33 16 34 16 34 15 35 15 35 13 35 13 -168.5242 -45.3542 73.3528 14.7317 -165.0635 -47.4397 -167.4922 74.1607 16.0059 -164.2583 169.0108 -66.1108 54.2733 -60.783 64.0953 -175.5205 -172.3933 65.0056 -52.8497 58.3196 -64.2815 177.8632 63.0498 -56.9509 179.585 -64.4218 175.5776 52.1135 178.0805 58.0798 -65.3842 175.0409 -65.0406 55.3846 -61.0896 58.8288 179.2541 55.3514 175.2699 -64.3049 62.7104 179.0048 -59.0428 -178.6417 -62.3473 59.6051 -54.8587 61.4357 -176.6119 -179.739 -57.9915 57.6978 -54.3245 67.423 -176.8877 61.4564 -176.7962 -61.1068 1.3277 -178.4035 -178.8812 1.3876 179.0804 -0.3587 -0.7189 179.842 179.3849 -0.0046 -0.8733 179.7371 60.134 -179.7362 -59.7951 -61.3629 58.767 178.7081 -178.4281 -58.2982 61.6429 -0.4582 -179.9923 178.9638 -0.5704 -0.3024 -179.8705 179.067 -0.5011 0.9735 -179.4611 -179.4954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:14,7,11,16,15,13,12,8,6,4,10,9,5,3,2,1/CRV:4.3,5.3,6.3,7.3,11.3,12.3/rA:35OONCCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s5;s4;s3;s1;s2s9;s8;s9;s10;s11;s12;s13s15;s4;s5;s6;s6;s3;s7;s7;s7;s8;s8;s11;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.881740 0.000000 2.852798 4.240583 0.000000 2.387806 3.771408 1.443447 0.000000 1.434392 2.423539 2.438477 1.521638 0.000000 2.418816 1.431073 2.900031 2.514316 1.523021 0.000000 2.865711 4.937643 2.435013 1.523990 2.514698 3.869387 0.000000 4.187927 5.643318 1.461327 2.400180 3.751020 4.254035 2.836332 0.000000 1.369976 2.429264 4.017209 3.623612 2.326736 2.687930 4.197411 5.425545 0.000000 2.429192 1.370089 4.575847 4.154401 2.693447 2.321775 5.043354 6.033868 1.396477 0.000000 5.148339 6.491429 2.480847 3.765377 4.918568 5.153667 4.254519 1.523967 6.250824 6.835115 0.000000 2.359126 3.690132 5.039531 4.746852 3.601645 4.071488 5.020650 6.362382 1.395147 2.418369 7.076154 0.000000 3.689982 2.359278 5.926377 5.548565 4.076866 3.597331 6.385412 7.387613 2.418293 1.395115 8.102658 2.794483 0.000000 6.526127 7.935812 3.835685 4.936377 6.246049 6.560883 5.160141 2.536204 7.694988 8.316857 1.522098 8.485968 9.604574 0.000000 3.642174 4.157711 6.287007 6.003774 4.725629 4.908937 6.368128 7.654185 2.414293 2.788790 8.300739 1.395026 2.417794 9.745576 0.000000 4.157446 3.642367 6.663048 6.337597 4.914153 4.720810 6.950939 8.102007 2.788640 2.414298 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4.155317 5.052495 5.269064 4.783271 2.175170 5.958037 6.646528 1.109664 6.613406 7.825569 2.181649 7.791293 8.338642 4.644077 6.082940 5.713139 4.488717 2.512140 5.864434 4.795297 4.583679 2.547802 3.089463 0.000000 5.233468 5.973278 2.704427 4.066959 4.888325 4.676101 5.125146 2.165186 6.141005 6.468823 1.106369 7.077753 7.652554 2.191550 8.167079 8.426716 4.187652 5.906947 4.838778 3.847234 3.020309 6.075273 5.446901 5.007724 3.084456 2.497477 1.775930 0.000000 2.612423 4.634384 5.090058 4.916524 4.065681 4.792970 4.939703 6.373658 2.158800 3.436034 6.960458 1.094820 3.925396 8.380584 2.192688 3.451972 5.940453 4.364187 5.847244 4.862974 4.336856 5.310372 4.092495 5.824565 6.516682 7.155884 6.406781 7.131292 0.000000 4.634642 2.610579 6.653592 6.302991 4.812191 4.048481 7.250315 8.078982 3.433741 2.157299 8.582134 3.925143 1.094584 10.099845 3.452759 2.193258 6.689656 4.846769 4.612492 4.378447 6.494726 7.315499 7.127140 8.279708 8.802183 8.347364 8.481817 8.107063 5.019479 0.000000 6.835242 8.422816 4.199183 5.296300 6.621219 7.020165 5.535201 2.837739 8.046576 8.754123 2.201098 8.773138 10.042900 1.106494 10.055242 10.636240 5.438191 7.473438 7.181893 6.436629 4.401839 6.505361 5.803032 4.836900 2.567869 3.202205 2.546738 3.116502 8.466311 10.672337 0.000000 7.316398 8.466193 4.679966 5.999226 7.104286 7.136603 6.618489 3.527614 8.340932 8.862173 2.199245 9.099309 10.048103 1.104874 10.251310 10.690045 6.104010 8.074561 7.277340 6.351000 4.850999 7.618904 6.878016 6.122397 3.779370 3.823908 2.528477 2.538664 8.930678 10.572537 1.786364 0.000000 7.043292 8.029881 4.196955 5.233436 6.504361 6.592794 5.840427 2.832172 8.193289 8.629066 2.198687 9.139902 9.918199 1.106473 10.360938 10.716280 5.057377 7.338375 6.511782 6.012702 4.718606 6.702905 6.361265 5.246295 3.104126 2.632506 3.108942 2.558577 9.039230 10.385600 1.786694 1.785794 0.000000 4.592242 5.332919 7.201143 7.023493 5.840633 6.094397 7.263731 8.573852 3.432858 3.921738 9.014943 2.173000 3.443820 10.498761 1.094922 2.184277 7.930427 5.991892 7.113710 6.184933 6.499751 7.494626 6.519769 8.227788 8.873471 9.293341 8.445688 8.975312 2.525953 4.363622 10.714531 10.935042 11.149248 0.000000 5.333495 4.590880 7.820174 7.558936 6.117133 5.818735 8.176326 9.273423 3.919620 3.433137 9.701610 3.443170 2.172607 11.243150 2.183776 1.094939 8.223571 6.168655 6.642809 6.007240 7.353782 8.292710 7.717459 9.222011 9.818742 9.784323 9.330410 9.393551 4.362525 2.526859 11.671027 11.659596 11.732530 2.521070 0.000000 1.0558551 0.2259294 0.2255140 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= 192 192 192 192 193 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 8089 LenP2D= 26319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.93D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 193 193 193 193 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.686895423513 -710.780206262058 -0.093310838545 -710.973512103294 -0.193305841236 -710.984663641021 -0.011151537727 -711.001960408174 -0.017296767153 -711.002660975267 -0.000700567093 -711.002687083907 -0.000026108640 -711.002693484677 -0.000006400770 -711.002668463278 0.000025021400 -711.002668648588 -0.000000185310 -711.002668704628 -0.000000056040 -711.002668759587 -0.000000054959 -711.002668769573 -0.000000009986 -711.002668769886 -0.000000000313 -711.002668769920 -0.000000000034 -711.002668769914 0.000000000006 -711.002668770 16 7.086524979408e+02 -3.895037755015e+03 1.356334288708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153755. IVT= 139004 IEndB= 139004 NGot= 4160749568 MDV= 3966536014 LenX= 3966536014 LenY= 3966496369 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.21944589e-01 -1.29656423e-01 -3.81891139e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 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 1 1 1 -0.017721272 -0.018963113 -0.003643702 0.009825157 0.027583226 -0.000644740 -0.010103027 0.009115546 0.021481963 0.005812217 -0.004207387 -0.013709026 -0.017896520 0.016113777 -0.000227006 -0.016238738 0.007752535 0.004043711 0.004423609 -0.000984207 -0.023957810 -0.007723095 -0.003885639 0.012307187 0.012607809 -0.018451217 0.003378211 0.018836684 0.001985131 0.003650831 0.001865454 0.004150156 0.006355880 0.003896212 -0.008993855 -0.001042868 0.010000561 0.001556550 0.003506849 -0.002434076 -0.001225040 0.000111713 0.003811220 -0.011674854 -0.000536809 0.010768800 0.003428330 0.003269207 -0.001748927 0.007093688 0.000340783 0.002315415 0.005699555 -0.005020466 -0.001192122 0.004256124 -0.001604669 -0.008136751 -0.005843958 0.000965827 0.007061638 -0.006768532 0.004326843 0.004240221 -0.000029086 -0.006499317 0.001923822 -0.004026508 0.003164868 -0.005156694 0.000023659 -0.000174265 -0.006086638 -0.006233728 -0.011023014 -0.000911068 0.006697369 -0.003327560 0.005158947 -0.006141301 0.002560481 0.003890531 0.003975061 0.004417976 -0.005701846 -0.002483891 -0.002590813 -0.001781644 0.006402031 0.001078750 -0.003238553 -0.004935152 -0.005308361 -0.004411727 -0.001946641 0.004938473 -0.004452961 0.005708935 -0.002261851 0.002656692 -0.005567080 -0.000111727 0.005840671 0.000819516 0.001784452 0.027583226 0.008051072 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -711.022275711632 -711.022291511330 -0.000015799698 -711.022290378082 0.000001133248 -711.022291906729 -0.000001528647 -711.022291929321 -0.000000022592 -711.022291932073 -0.000000002752 -711.022291932606 -0.000000000533 -711.022291932602 0.000000000004 -711.022291932599 0.000000000003 -711.022291933 9 7.074272704541e+02 -3.852303706337e+03 1.335859185203e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153755. IVT= 139004 IEndB= 139004 NGot= 4160749568 MDV= 3966536014 LenX= 3966536014 LenY= 3966496369 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= 19701 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 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 -18.791851 -18.788861 -13.978682 -9.964688 -9.959206 -9.958142 -9.951618 -9.940992 -9.918052 -9.901893 -9.900612 -9.899705 -9.899392 -9.891990 -9.884868 -9.884379 -0.982788 -0.948948 -0.826814 -0.773197 -0.724527 -0.692830 -0.678728 -0.662651 -0.642440 -0.602984 -0.591802 -0.552697 -0.542671 -0.527807 -0.508128 -0.484069 -0.461753 -0.446931 -0.427774 -0.413767 -0.409981 -0.404721 -0.388999 -0.379924 -0.377631 -0.372363 -0.363800 -0.354132 -0.349605 -0.337196 -0.330557 -0.327074 -0.320635 -0.317689 -0.308820 -0.301809 -0.294093 -0.285850 -0.280314 -0.270258 -0.255768 -0.204111 -0.182785 -0.168961 -0.030444 -0.019053 0.026285 0.060871 0.084581 0.086204 0.092475 0.093401 0.107287 0.112427 0.120658 0.126019 0.133242 0.138817 0.142690 0.143118 0.146652 0.150866 0.160010 0.162581 0.166634 0.168228 0.175374 0.178669 0.184953 0.190540 0.197488 0.199266 0.213988 0.219840 0.226805 0.231066 0.237874 0.245517 0.251198 0.259805 0.267320 0.272126 0.277856 0.280895 0.287801 0.291693 0.309040 0.315522 0.323515 0.330145 0.337310 0.340828 0.346666 0.358792 0.361051 0.369333 0.372995 0.383396 0.390430 0.400423 0.401723 0.411353 0.414851 0.418557 0.423770 0.434538 0.437198 0.457743 0.460182 0.475269 0.488809 0.495478 0.507682 0.529001 0.551914 0.556656 0.613926 0.617898 0.626080 0.633836 0.644502 0.682886 0.702410 0.707427 0.780702 0.818406 0.843509 0.853194 0.863430 0.873086 0.891629 0.910233 0.927475 0.933356 0.944291 0.961657 0.965848 0.979213 0.991495 0.998923 1.014131 1.034381 1.043610 1.057521 1.062202 1.075798 1.085912 1.104363 1.114579 1.133434 1.141197 1.153882 1.180959 1.187868 1.197020 1.205125 1.230688 1.237795 1.293920 1.320731 1.343410 1.404999 1.471644 1.584624 1.782454 1.825300 22.293173 22.475065 22.523679 22.537586 22.570992 22.591037 22.612783 22.631084 22.633421 22.652702 22.657554 22.670738 22.775332 31.526580 41.563480 41.574031 29.116308 29.116454 22.048528 15.957922 15.955708 15.955378 15.957256 15.959180 15.959311 15.954622 15.954579 15.956200 15.956547 15.958331 15.956271 15.957860 2.359222 2.666593 1.722512 1.561603 1.529778 1.521509 1.649213 1.586570 1.756214 1.514107 1.623386 1.496022 1.481695 1.311027 1.467805 1.547545 1.342602 1.324177 1.252945 1.152310 1.186048 1.266163 1.359819 1.318111 1.374187 1.216303 1.193942 1.217564 1.190895 1.313881 1.126551 2.096236 1.403825 1.423353 1.369902 1.426106 1.325838 1.125943 1.590772 1.458984 2.041015 1.518766 1.811914 1.770229 1.455512 1.664372 2.264412 1.644494 1.042593 1.520697 1.318074 1.312514 1.404425 1.690714 1.289938 1.206009 1.285641 1.298414 1.224687 1.189934 1.291600 1.247671 1.436065 1.389194 1.247690 1.566845 1.177019 1.328150 1.602197 1.303625 1.125083 1.876757 1.382225 1.541039 1.625348 1.215676 1.345950 1.463399 1.397717 1.381388 1.710586 1.405685 1.228898 1.431190 1.488536 1.425099 1.419272 1.456863 1.662414 1.594306 1.984092 1.413761 1.882724 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-0.04169 -0.03901 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 N 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 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 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 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 N 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13235 0.85933 0.94256 0.92731 1.05090 1.09684 1.27306 0.28436 0.31454 0.43092 1.13237 0.85932 0.94772 0.90991 0.98811 1.10934 1.32089 0.19650 0.32831 0.47137 1.15932 0.83103 0.82744 0.77547 0.92205 1.06857 1.06398 0.11348 0.25248 0.31044 1.17437 0.81408 0.73072 0.57687 0.85750 0.90219 0.82562 0.04027 0.15505 0.01123 1.17446 0.81392 0.74510 0.57463 0.89191 0.72945 0.92204 0.07595 0.01472 0.12044 1.17438 0.81409 0.74552 0.62972 0.69716 0.95665 0.94195 0.05337 0.18939 0.14209 1.17424 0.81430 0.72387 0.69561 0.92466 0.90935 0.87578 0.22873 0.20750 0.16647 1.17435 0.81429 0.73309 0.60968 0.78782 0.93536 0.90013 0.03399 0.21988 0.12010 1.17437 0.81402 0.76900 0.26772 0.77279 0.94829 0.83687 0.01317 -0.02226 0.17751 1.17437 0.81402 0.76849 0.27164 0.90311 0.79559 0.86005 -0.04895 0.04709 0.16809 1.17430 0.81425 0.72500 0.61012 0.86326 0.91861 0.87166 0.08521 0.18330 0.12918 1.17435 0.81410 0.74874 0.55665 0.90136 0.91417 0.81235 0.06855 0.16099 0.22568 1.17435 0.81410 0.74882 0.56086 0.88829 0.93564 0.80398 0.09768 0.12243 0.23220 1.17426 0.81439 0.72471 0.68282 0.86492 0.91731 0.91906 0.13405 0.22170 0.22781 1.17440 0.81419 0.75270 0.52398 0.89394 0.92251 0.79313 0.05521 0.09265 0.20560 1.17440 0.81419 0.75292 0.52368 0.91683 0.89621 0.79589 0.15593 -0.03187 0.22774 0.51586 0.27990 0.51406 0.24931 0.51378 0.26862 0.50761 0.23885 0.50023 0.23479 0.50967 0.27915 0.50769 0.25217 0.51147 0.26621 0.51414 0.30979 0.51607 0.28624 0.51358 0.29604 0.51240 0.27087 0.51202 0.24376 0.51162 0.24043 0.51059 0.28122 0.51101 0.26817 0.51054 0.28145 0.51586 0.25735 0.51586 0.25681 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O 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 H H H -0.312192 -0.263839 -0.324265 -0.087897 -0.062622 -0.344336 -0.720518 -0.328692 0.248511 0.246480 -0.374892 -0.376943 -0.378344 -0.681021 -0.228308 -0.225924 0.204241 0.236632 0.217593 0.253533 0.264984 0.211180 0.240147 0.222317 0.176069 0.197692 0.190375 0.216722 0.244214 0.247957 0.208193 0.220820 0.208014 0.226793 0.227328 0.00000 -8.57591171e-01 -8.04511927e-02 -3.51226123e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1798 -0.2045 -0.8927 2.3644 -90.6967 -94.1416 -97.6375 -3.4507 2.9120 -1.7841 3.4619 0.0170 -3.4789 -3.4507 2.9120 -1.7841 73.9525 -1.9595 -1.8415 17.4767 -7.0328 17.3879 11.0900 9.5838 -3.1657 4.8821 -5465.3580 -711.1780 -799.2067 -33.1070 95.7265 -53.8285 9.1326 -30.4564 -1.0496 -1022.2354 -1087.2650 -260.2504 5.8093 -1.1146 14.8000 0 -711.0222919 3.618E-9 5.215E-5 2.5738296,0.0126414,-2.586471,-2.5654754,2.1649961,-1.3264705 C01 [X(C13H19N1O2)] -0.8575912 -0.0804512 -0.3512261 @ -0.000011595 0.000208814 -0.000063832 -0.000172990 -0.000006755 -0.000028246 0.000036134 0.000025552 -0.000097087 -0.000083034 -0.000064416 0.000078400 0.000061418 -0.000232802 0.000060928 0.000175916 0.000078869 0.000051899 0.000007912 -0.000015754 -0.000073163 0.000017277 -0.000022085 0.000019711 -0.000072291 -0.000138731 -0.000021420 0.000115767 0.000077229 0.000049908 0.000034024 0.000005351 0.000026295 0.000017213 0.000029921 0.000023227 -0.000024049 -0.000023791 -0.000013769 -0.000014594 -0.000017475 -0.000007469 0.000002024 0.000003729 -0.000000198 0.000008807 0.000007186 0.000005765 -0.000009826 0.000036097 -0.000006747 -0.000032444 0.000030141 -0.000029531 -0.000001825 0.000011434 -0.000013148 -0.000046434 -0.000022503 0.000013054 0.000020239 0.000006636 0.000038511 0.000019109 0.000012958 0.000021171 -0.000008161 -0.000006656 0.000015350 -0.000015239 -0.000015096 0.000016803 -0.000012067 -0.000009870 -0.000051157 -0.000005512 0.000022042 -0.000001969 0.000003926 -0.000016487 -0.000008164 0.000003935 0.000005200 0.000006706 -0.000017387 -0.000001643 -0.000006458 -0.000011145 0.000029642 0.000003925 0.000003639 -0.000017745 -0.000009383 0.000005607 -0.000005810 0.000003705 -0.000000074 0.000011439 -0.000009578 0.000001146 0.000000544 0.000004040 0.000004574 0.000014834 0.000001923 202.1445999999999 AuxInfo=1/0/N:14,7,11,16,15,13,12,8,6,4,10,9,5,3,2,1/CRV:4.3,5.3,6.3,7.3,11.3,12.3/rA:35OONCCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s5;s4;s3;s1;s2s9;s8;s9;s10;s11;s12;s13s15;s4;s5;s6;s6;s3;s7;s7;s7;s8;s8;s11;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000048842 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:14,7,11,16,15,13,12,8,6,4,10,9,5,3,2,1/CRV:4.3,5.3,6.3,7.3,11.3,12.3/rA:35OONCCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s5;s4;s3;s1;s2s9;s8;s9;s10;s11;s12;s13s15;s4;s5;s6;s6;s3;s7;s7;s7;s8;s8;s11;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24662.inp" -scrdir="/scratch/" chk=000048842-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 000048842 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 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 1 1 1 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 1.0078250 1.0078250 1.0078250 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000342 0.000083 0.047304 0.016195 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.068935e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1097.9949538154 198 460 198 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:14,7,11,16,15,13,12,8,6,4,10,9,5,3,2,1/CRV:4.3,5.3,6.3,7.3,11.3,12.3/rA:35OONCCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s5;s4;s3;s1;s2s9;s8;s9;s10;s11;s12;s13s15;s4;s5;s6;s6;s3;s7;s7;s7;s8;s8;s11;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.920784 0.000000 2.856875 4.326726 0.000000 2.431396 3.870339 1.482041 0.000000 1.492553 2.475291 2.458316 1.541756 0.000000 2.462110 1.482890 2.958621 2.577346 1.533838 0.000000 2.947503 5.018153 2.563149 1.553878 2.546400 3.936648 0.000000 4.283017 5.701919 1.477514 2.520881 3.826508 4.268442 3.179128 0.000000 1.414590 2.479456 4.068628 3.725177 2.438143 2.777211 4.312745 5.531362 0.000000 2.481364 1.411773 4.661414 4.276253 2.798417 2.416467 5.157733 6.126994 1.422748 0.000000 5.151513 6.393786 2.486863 3.856220 4.911047 5.041051 4.615449 1.542647 6.222201 6.766597 0.000000 2.420867 3.757707 5.086859 4.852018 3.726581 4.176115 5.150804 6.482651 1.409801 2.453409 7.067675 0.000000 3.758937 2.419918 6.022073 5.685211 4.198116 3.706938 6.511952 7.481327 2.451786 1.410025 8.015060 2.830860 0.000000 6.609053 7.860613 3.865999 5.080520 6.299122 6.466452 5.627441 2.565521 7.735890 8.292338 1.543538 8.557749 9.552027 0.000000 3.719331 4.238064 6.354214 6.130272 4.866776 5.031409 6.509390 7.772245 2.443095 2.826829 8.265323 1.411856 2.450352 9.778062 0.000000 4.238636 3.717835 6.752494 6.478021 5.053881 4.844315 7.091388 8.210793 2.824691 2.443587 8.690737 2.449766 1.411604 10.232045 1.416501 0.000000 3.381487 4.121055 2.095846 1.110644 2.141518 2.768594 2.174826 2.710750 4.545379 4.831828 4.088496 5.777867 6.222867 5.143201 6.983306 7.171088 0.000000 2.113593 2.683768 3.426214 2.187457 1.109507 2.172949 2.729674 4.678475 2.791028 3.013318 5.893660 3.992131 4.292177 7.211187 5.031337 5.149955 2.512292 0.000000 3.433374 2.065841 3.372270 2.870186 2.189303 1.101801 4.266875 4.445320 3.819389 3.305028 5.277699 5.227678 4.478306 6.571406 6.036256 5.726601 2.610502 2.536153 0.000000 2.700776 2.133082 2.616856 2.829852 2.174472 1.104075 4.280033 3.863740 3.029776 2.807206 4.330790 4.308382 4.008828 5.798549 5.166822 5.047264 3.132649 3.089251 1.805304 0.000000 2.491339 4.432866 1.030173 2.080130 2.675143 3.268516 2.826881 2.099131 3.645122 4.458425 2.719835 4.451641 5.747765 4.161508 5.738890 6.291115 2.966624 3.689813 3.944361 2.814054 0.000000 3.394912 5.144473 3.506622 2.208998 2.818661 4.230359 1.106571 4.143202 4.606139 5.332248 5.629265 5.451989 6.631130 6.598104 6.732736 7.239408 2.497043 2.544434 4.427454 4.811692 3.838060 0.000000 2.587866 5.157111 2.879737 2.196799 2.787072 4.248785 1.104056 3.635168 3.906717 4.992997 4.882112 4.484101 6.268971 5.966688 5.874962 6.640402 3.095907 3.034900 4.814333 4.504811 2.732790 1.789657 0.000000 3.927611 5.971611 2.813982 2.201418 3.510126 4.765174 1.104382 2.876553 5.326673 6.180746 4.330393 6.124623 7.552186 5.080140 7.508740 8.131842 2.547179 3.762074 4.983576 4.978126 3.169310 1.785502 1.795177 0.000000 4.633656 6.458130 2.180629 2.894521 4.324663 5.061770 2.969575 1.118631 5.976785 6.753635 2.175695 6.792853 8.119534 2.755667 8.150433 8.737958 3.180708 5.056288 5.287419 4.769598 2.546085 3.950459 3.341092 2.350113 0.000000 4.845760 5.838739 2.103363 2.714313 4.058870 4.356874 3.472686 1.109211 6.074594 6.488465 2.175985 7.163380 7.859549 2.817630 8.422830 8.729324 2.430265 4.778848 4.252640 4.082864 2.987377 4.238977 4.192858 3.109138 1.785234 0.000000 4.963878 6.500634 2.717138 4.155316 5.052495 5.269064 4.783271 2.175169 5.958038 6.646528 1.109663 6.613406 7.825569 2.181649 7.791293 8.338642 4.644076 6.082941 5.713139 4.488717 2.512140 5.864434 4.795297 4.583679 2.547802 3.089463 0.000000 5.233467 5.973279 2.704426 4.066959 4.888325 4.676100 5.125146 2.165185 6.141005 6.468823 1.106370 7.077752 7.652553 2.191550 8.167079 8.426715 4.187651 5.906947 4.838777 3.847233 3.020308 6.075273 5.446901 5.007724 3.084457 2.497476 1.775930 0.000000 2.612424 4.634385 5.090058 4.916524 4.065682 4.792970 4.939703 6.373657 2.158800 3.436033 6.960458 1.094821 3.925396 8.380584 2.192689 3.451972 5.940452 4.364187 5.847244 4.862975 4.336855 5.310372 4.092494 5.824565 6.516682 7.155884 6.406781 7.131292 0.000000 4.634642 2.610578 6.653592 6.302990 4.812191 4.048481 7.250315 8.078981 3.433741 2.157299 8.582135 3.925142 1.094584 10.099846 3.452759 2.193258 6.689656 4.846769 4.612492 4.378447 6.494726 7.315498 7.127139 8.279708 8.802183 8.347364 8.481817 8.107063 5.019480 0.000000 6.835242 8.422817 4.199183 5.296300 6.621219 7.020165 5.535200 2.837740 8.046577 8.754123 2.201098 8.773139 10.042900 1.106494 10.055243 10.636240 5.438191 7.473438 7.181894 6.436629 4.401839 6.505361 5.803033 4.836901 2.567869 3.202206 2.546738 3.116503 8.466311 10.672337 0.000000 7.316397 8.466194 4.679966 5.999226 7.104287 7.136603 6.618488 3.527615 8.340933 8.862174 2.199245 9.099309 10.048103 1.104874 10.251311 10.690045 6.104010 8.074562 7.277341 6.351000 4.850999 7.618904 6.878016 6.122397 3.779370 3.823908 2.528477 2.538665 8.930678 10.572537 1.786364 0.000000 7.043291 8.029882 4.196955 5.233436 6.504361 6.592794 5.840427 2.832172 8.193290 8.629066 2.198686 9.139902 9.918199 1.106472 10.360938 10.716280 5.057377 7.338375 6.511782 6.012701 4.718606 6.702905 6.361265 5.246295 3.104125 2.632506 3.108941 2.558578 9.039230 10.385600 1.786693 1.785794 0.000000 4.592242 5.332919 7.201143 7.023493 5.840633 6.094396 7.263731 8.573851 3.432857 3.921738 9.014942 2.173001 3.443820 10.498761 1.094922 2.184277 7.930427 5.991892 7.113710 6.184933 6.499750 7.494626 6.519769 8.227787 8.873471 9.293341 8.445688 8.975311 2.525953 4.363622 10.714531 10.935042 11.149247 0.000000 5.333496 4.590880 7.820174 7.558936 6.117132 5.818735 8.176326 9.273422 3.919620 3.433137 9.701610 3.443170 2.172607 11.243150 2.183776 1.094939 8.223571 6.168655 6.642809 6.007241 7.353781 8.292710 7.717458 9.222011 9.818742 9.784324 9.330410 9.393550 4.362525 2.526859 11.671027 11.659596 11.732530 2.521071 0.000000 C13H19NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:14,7,11,16,15,13,12,8,6,4,10,9,5,3,2,1/CRV:4.3,5.3,6.3,7.3,11.3,12.3/rA:35OONCCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s5;s4;s3;s1;s2s9;s8;s9;s10;s11;s12;s13s15;s4;s5;s6;s6;s3;s7;s7;s7;s8;s8;s11;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0558551 0.2259294 0.2255140 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= 45543 LenC2= 8089 LenP2D= 26319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.93D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.731602170529 -710.811175730459 -0.079573559930 -710.989542719202 -0.178366988743 -711.001177935754 -0.011635216552 -711.021474168097 -0.020296232343 -711.022332229202 -0.000858061106 -711.022373609607 -0.000041380405 -711.022382946064 -0.000009336457 -711.022314813757 0.000068132306 -711.022314987556 -0.000000173799 -711.022315061830 -0.000000074274 -711.022315132718 -0.000000070888 -711.022315145267 -0.000000012549 -711.022315145782 -0.000000000515 -711.022315145813 -0.000000000031 -711.022315145811 0.000000000002 -711.022315146 16 7.074271947270e+02 -3.852303544459e+03 1.335859080771e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198154087. IVT= 139336 IEndB= 139336 NGot= 4160749568 MDV= 3966535682 LenX= 3966535682 LenY= 3966496037 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749016 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025040. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.28D-15 1.00D-09 XBig12= 2.62D+02 8.03D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.28D-15 1.00D-09 XBig12= 7.41D+01 1.97D+00. 105 vectors produced by pass 2 Test12= 8.28D-15 1.00D-09 XBig12= 3.44D-01 7.95D-02. 105 vectors produced by pass 3 Test12= 8.28D-15 1.00D-09 XBig12= 1.06D-04 9.70D-04. 60 vectors produced by pass 4 Test12= 8.28D-15 1.00D-09 XBig12= 1.31D-08 1.36D-05. 3 vectors produced by pass 5 Test12= 8.28D-15 1.00D-09 XBig12= 1.22D-12 9.37D-08. 2 vectors produced by pass 6 Test12= 8.28D-15 1.00D-09 XBig12= 4.69D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 485 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.669 -18.739 115.578 -8.624 2.117 143.613 302.325 -46.383 180.874 -12.300 8.500 287.832 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1485.700S 2017-05-12T19:37:20.000+02:00 -18.79185 -18.78886 -13.97870 -9.96469 -9.95921 -9.95814 -9.95161 -9.94099 -9.91806 -9.90190 -9.90062 -9.89970 -9.89939 -9.89199 -9.88487 -9.88438 -0.98279 -0.94895 -0.82682 -0.77320 -0.72453 -0.69283 -0.67873 -0.66265 -0.64244 -0.60299 -0.59180 -0.55270 -0.54267 -0.52781 -0.50813 -0.48407 -0.46175 -0.44693 -0.42778 -0.41377 -0.40998 -0.40472 -0.38900 -0.37993 -0.37763 -0.37236 -0.36380 -0.35413 -0.34960 -0.33720 -0.33056 -0.32707 -0.32064 -0.31769 -0.30882 -0.30181 -0.29410 -0.28585 -0.28032 -0.27026 -0.25577 -0.20411 -0.18278 -0.16897 -0.03044 -0.01906 0.02628 0.06087 0.08458 0.08620 0.09248 0.09341 0.10728 0.11243 0.12066 0.12601 0.13324 0.13882 0.14269 0.14311 0.14665 0.15087 0.16001 0.16258 0.16663 0.16824 0.17537 0.17867 0.18495 0.19054 0.19749 0.19927 0.21399 0.21983 0.22681 0.23107 0.23787 0.24550 0.25120 0.25979 0.26732 0.27212 0.27786 0.28090 0.28779 0.29170 0.30904 0.31551 0.32353 0.33014 0.33731 0.34078 0.34665 0.35878 0.36108 0.36934 0.37300 0.38338 0.39042 0.40043 0.40173 0.41133 0.41486 0.41853 0.42379 0.43455 0.43720 0.45775 0.46019 0.47526 0.48880 0.49549 0.50766 0.52900 0.55189 0.55665 0.61391 0.61788 0.62608 0.63389 0.64442 0.68292 0.70240 0.70745 0.78068 0.81839 0.84351 0.85319 0.86343 0.87307 0.89163 0.91023 0.92747 0.93336 0.94429 0.96165 0.96584 0.97920 0.99149 0.99893 1.01414 1.03436 1.04362 1.05750 1.06220 1.07578 1.08591 1.10434 1.11457 1.13343 1.14120 1.15388 1.18096 1.18785 1.19701 1.20513 1.23069 1.23780 1.29392 1.32074 1.34341 1.40502 1.47165 1.58460 1.78246 1.82530 22.29317 22.47506 22.52368 22.53759 22.57099 22.59104 22.61278 22.63108 22.63342 22.65270 22.65755 22.67074 22.77533 31.52657 41.56348 41.57404 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O 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 H H H -0.312208 -0.263830 -0.324194 -0.088195 -0.062426 -0.344326 -0.720463 -0.328932 0.248453 0.246467 -0.374824 -0.376820 -0.378362 -0.681001 -0.228335 -0.225911 0.204315 0.236619 0.217592 0.253536 0.265007 0.211179 0.240139 0.222329 0.176110 0.197747 0.190396 0.216695 0.244180 0.247922 0.208195 0.220808 0.208004 0.226810 0.227324 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 O O N C C C C C C C C C C C C C -0.312208 -0.263830 -0.059187 0.116120 0.174192 0.126803 -0.046817 0.044924 0.248453 0.246467 0.032267 -0.132640 -0.130440 -0.043993 -0.001525 0.001413 0.00000 -8.58382423e-01 3.21240393e-01 -1.59036552e-01 1.99668698e+02 -1.87394056e+01 1.15578055e+02 -8.62381853e+00 2.11744227e+00 1.43612564e+02 -11.2885 0.0006 0.0007 0.0007 5.2097 7.7759 28.8966 43.3679 58.1145 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.8759 43.2099 58.1042 85.4721 99.2284 126.2089 146.2955 173.3761 181.6422 217.7421 229.3334 238.8419 286.1665 290.8123 330.7297 373.3881 421.3206 449.8723 451.9888 484.7784 493.2861 541.4571 554.9104 603.8367 658.8899 691.2087 711.7145 732.5129 753.2437 755.4596 820.8292 845.4057 853.9683 871.7519 889.0477 901.8446 929.8860 949.3623 958.0560 964.2623 988.3700 1023.1071 1033.4151 1053.6674 1070.5071 1084.3467 1107.1690 1111.8370 1124.2948 1152.7724 1160.6532 1163.1864 1192.1593 1201.2183 1232.6641 1239.1285 1264.7580 1276.0809 1281.9628 1295.2599 1317.0991 1326.5213 1333.2230 1353.7709 1373.7708 1381.0843 1390.1999 1391.0673 1441.7052 1447.2448 1462.7217 1470.1665 1472.5981 1475.6483 1477.5193 1479.4461 1482.7317 1495.2128 1590.7214 1611.8685 2866.5773 2971.6997 2972.8787 2974.8799 2980.8147 2989.4443 2990.7675 3029.4555 3036.8195 3071.0568 3073.2919 3077.4134 3094.8438 3108.7547 3135.8591 3149.1394 3161.7366 3174.2052 3437.1390 4.3291 3.8860 1.5635 3.4009 4.0372 2.9043 3.0328 2.2474 3.5103 1.1106 1.2398 3.9242 3.0395 4.9233 3.4944 3.8296 3.4543 3.1509 4.4136 3.3694 3.9523 5.6515 4.6964 3.2345 3.6838 1.5637 4.3290 4.9162 1.2377 1.0823 4.9949 1.4113 2.7289 2.1360 1.3911 1.5034 1.3677 2.0711 4.0769 1.2902 1.7978 2.3808 2.8422 2.8096 1.8496 2.3888 2.2023 2.1169 2.0570 2.4725 1.0769 2.1726 2.2742 1.2126 1.6623 2.1368 1.4657 1.2215 1.2531 1.1931 1.4031 1.3086 1.3729 1.5764 1.3887 1.2815 5.2254 1.2594 2.2147 1.2340 1.1897 1.0565 1.0602 2.5321 1.0444 1.0705 1.0649 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