Gaussian 09 GINC-KIMIK2070 CBGUSER 000282694 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 273.59169999999983 0 1 AuxInfo=1/0/N:13,15,10,11,17,12,14,18,16,19,1,7,9,5,8,6,4,2,3/CRV:5.3,8.3,9.3,10.3,15.2,16.2/rA:35ClOOONN2NN2NCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s2s10;s10s11;s3s11s12;s4s10;s5s6;s7s16;s1s8s17;s6s8s9;s10;s11;s12;s13;s13;s14;s15;s15;s5;s2;s3;s4;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23702.inp" -scrdir="/scratch/" chk=000282694.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 000282694 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 35 16 16 16 14 14 14 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 0 2 2 2 2 2 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 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 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 14 15 15 16 17 18 12 29 14 30 15 31 11 16 28 16 19 17 32 33 18 19 19 34 35 12 13 15 20 13 14 21 14 22 23 24 25 26 27 17 18 1.8416 1.4832 0.9911 1.4728 0.9913 1.4699 0.9908 1.4668 1.3578 1.0294 1.3567 1.3614 1.4342 1.0262 1.0252 1.3296 1.3748 1.3687 1.0158 1.0158 1.5565 1.5655 1.5427 1.1072 1.5613 1.5522 1.1027 1.5558 1.1087 1.1014 1.1083 1.1025 1.1049 1.1112 1.4467 1.4025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 15 11 11 16 16 17 17 32 18 19 19 34 12 12 12 13 13 15 5 5 5 13 13 14 2 2 2 10 10 14 10 10 10 11 11 23 3 3 3 11 11 12 4 4 4 10 10 26 5 5 6 7 7 16 1 1 8 6 6 8 2 3 4 5 5 5 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 29 30 31 16 28 28 19 32 33 33 19 34 35 35 13 15 20 15 20 20 13 14 21 14 21 21 10 14 22 14 22 22 11 23 24 23 24 24 11 12 25 12 25 25 10 26 27 26 27 27 6 17 17 16 18 18 8 17 17 8 9 9 109.1576 109.4331 108.9031 123.9447 120.0459 115.8999 116.2503 114.8839 114.3752 111.4361 114.9167 118.9217 119.3147 121.7636 105.9325 112.2071 106.6016 113.1353 110.2094 108.5506 112.6125 110.6416 107.0667 102.486 112.3547 111.7491 106.1248 110.9101 110.4873 105.4354 113.4332 110.2903 106.1442 112.8015 110.0602 110.8268 110.9577 106.1265 111.9893 110.2262 104.7448 103.7387 113.2685 113.0554 112.3327 104.1011 110.8939 111.0758 110.1415 108.0804 119.301 118.3139 122.3851 118.7568 127.2204 114.0049 116.3349 117.7496 125.9095 126.5087 117.2766 116.2143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 29 29 29 30 30 30 31 31 31 16 16 16 28 28 28 11 11 28 28 19 19 16 16 32 32 33 33 19 19 18 18 34 34 35 35 13 13 13 15 15 15 20 20 20 12 12 12 15 15 15 20 20 20 12 12 12 13 13 13 20 20 20 5 5 5 14 14 14 21 21 21 5 5 5 13 13 13 21 21 21 2 2 2 10 10 10 22 22 22 5 5 6 6 7 7 16 16 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 12 12 12 14 14 14 15 15 15 11 11 11 11 11 11 16 16 16 16 16 16 19 19 17 17 17 17 18 18 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 10 14 22 11 12 25 10 26 27 13 14 21 13 14 21 6 17 6 17 5 17 8 9 16 18 16 18 1 17 6 9 6 8 6 8 2 14 22 2 14 22 2 14 22 11 23 24 11 23 24 11 23 24 4 26 27 4 26 27 4 26 27 10 23 24 10 23 24 10 23 24 3 12 25 3 12 25 3 12 25 3 11 25 3 11 25 3 11 25 7 18 7 18 1 8 1 8 -176.8003 69.1806 -53.4378 37.8374 -77.1071 160.9862 60.2844 -179.4482 -63.4457 112.3161 -133.6564 -11.661 -63.7211 50.3064 172.3018 1.3978 -178.6007 177.5848 -2.4137 -179.3335 0.6648 0.91 -179.3597 -102.282 79.3546 126.991 -51.3724 179.6193 0.5331 -1.5014 178.7658 -179.7116 0.0468 0.2611 -179.9806 -103.7876 13.9385 134.7199 132.3034 -109.9705 10.8109 13.5989 131.325 -107.8936 11.2896 132.8374 -108.8503 134.6154 -103.8367 14.4755 -103.6528 17.895 136.2073 175.1358 58.9945 -60.7156 55.3439 -60.7975 179.4924 -67.3147 176.5439 56.8338 86.8882 -35.9159 -153.5569 -32.0169 -154.821 87.538 -152.1111 85.0847 -32.5562 161.4295 -79.7179 43.2374 -78.2894 40.5632 163.5185 42.2245 161.0772 -75.9675 -159.5935 80.3487 -42.7469 85.9547 -34.1031 -157.1987 -36.8609 -156.9187 79.9857 -0.0164 178.557 179.9852 -1.4414 0.1674 179.242 -178.2621 0.8125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 210 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= 11325 NPrTT= 57062 LenC2= 9810 LenP2D= 31405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.32D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00263 0.00334 0.00430 0.00608 0.00723 0.00750 0.00766 0.01285 0.01631 0.01695 0.02074 0.02105 0.02107 0.02126 0.02154 0.02229 0.02298 0.02349 0.02628 0.02826 0.03082 0.04105 0.04174 0.04497 0.04763 0.04899 0.04966 0.05087 0.05318 0.05611 0.05712 0.05866 0.06034 0.06503 0.07157 0.07211 0.07563 0.10215 0.11569 0.11656 0.13823 0.14037 0.14597 0.15166 0.15893 0.15992 0.16007 0.16034 0.16055 0.16092 0.16182 0.18035 0.18932 0.19788 0.22093 0.22646 0.23788 0.24225 0.24550 0.24937 0.24983 0.25062 0.25123 0.25905 0.26403 0.27429 0.28070 0.28384 0.28557 0.32504 0.32744 0.32771 0.32893 0.33163 0.33406 0.33454 0.33555 0.34197 0.35769 0.35803 0.36163 0.38507 0.39892 0.42348 0.43074 0.43249 0.44158 0.44470 0.45014 0.45024 0.49249 0.49303 0.49353 0.49701 0.51258 0.52518 0.53087 0.55535 RFO step: Lambda=-1.22921253D-07. 1 2 3 0.00169116 0.00000127 0.00000000 0.00000081 0.00000056 0.00000056 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.49305 2.81046 1.87247 2.77941 1.87331 2.77700 1.87241 2.78401 2.61221 1.94349 2.57733 2.58879 2.66841 1.93208 1.93051 2.53465 2.58838 2.60672 1.91912 1.91840 2.94575 2.95473 2.91299 2.09324 2.94734 2.92581 2.08126 2.94300 2.09421 2.08024 2.09543 2.08358 2.08791 2.10028 2.73447 2.65531 1.90426 1.91239 1.90050 2.12561 2.03650 2.06046 2.04211 2.04571 2.01724 2.00481 2.02002 2.07775 2.08181 2.12352 1.84879 1.96229 1.85655 1.98060 1.91621 1.89517 1.96100 1.91372 1.88326 1.78635 1.95701 1.96257 1.85954 1.92594 1.92558 1.84580 1.98044 1.92412 1.83507 1.97632 1.92584 1.93711 1.94050 1.85103 1.95488 1.92875 1.82912 1.80779 1.98086 1.96591 1.96062 1.81707 1.93526 1.93631 1.92262 1.88844 2.07872 2.06948 2.13489 2.10067 2.19617 1.98471 2.03794 2.04932 2.19569 2.18651 2.05047 2.04614 -2.97347 1.31394 -0.81657 0.65527 -1.35068 2.81028 1.04205 3.13844 -1.11770 1.54250 -2.76664 -0.62375 -1.22474 0.74930 2.89219 0.06374 -3.09213 2.82608 -0.32979 -3.12200 0.03443 0.03048 -3.12355 -0.88559 2.32128 2.94741 -0.12891 3.14100 0.02346 -0.05885 3.09515 -3.12721 0.00297 -0.00070 3.12947 -1.89961 0.14999 2.26118 2.21107 -2.02252 0.08867 0.13887 2.18848 -1.98352 0.29938 2.41700 -1.79452 2.46045 -1.70511 0.36656 -1.69851 0.41911 2.49078 3.06995 1.04418 -1.04645 0.97208 -1.05370 3.13886 -1.16384 3.09357 1.00294 1.41726 -0.72580 -2.78177 -0.63404 -2.77710 1.45010 -2.74117 1.39896 -0.65702 2.84499 -1.35946 0.77794 -1.35344 0.72529 2.86270 0.74983 2.82857 -1.31721 -2.72790 1.45867 -0.68863 1.55082 -0.54579 -2.69310 -0.59653 -2.69314 1.44274 0.00957 3.09337 3.13640 -0.06298 -0.00423 3.11316 -3.08431 0.03309 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00009 0.00000 0.00008 0.00004 -0.00003 -0.00001 0.00001 0.00014 0.00003 0.00006 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00004 0.00004 0.00000 -0.00004 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00000 -0.00004 0.00000 -0.00003 0.00003 -0.00002 0.00002 -0.00001 -0.00004 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00005 0.00004 0.00033 0.00064 -0.00019 0.00011 0.00000 0.00006 -0.00033 -0.00027 3.49295 2.81046 1.87247 2.77939 1.87330 2.77700 1.87241 2.78392 2.61236 1.94343 2.57749 2.58882 2.66830 1.93202 1.93052 2.53489 2.58847 2.60684 1.91912 1.91839 2.94566 2.95469 2.91301 2.09328 2.94753 2.92598 2.08126 2.94281 2.09422 2.08020 2.09537 2.08359 2.08791 2.10029 2.73443 2.65532 1.90425 1.91236 1.90048 2.12575 2.03654 2.06071 2.04226 2.04579 2.01740 2.00487 2.01997 2.07770 2.08185 2.12354 1.84894 1.96217 1.85647 1.98074 1.91619 1.89508 1.96089 1.91387 1.88329 1.78640 1.95700 1.96245 1.85952 1.92595 1.92556 1.84581 1.98037 1.92420 1.83503 1.97622 1.92588 1.93708 1.94043 1.85122 1.95487 1.92875 1.82916 1.80785 1.98074 1.96596 1.96069 1.81697 1.93526 1.93648 1.92253 1.88838 2.07877 2.06956 2.13476 2.10076 2.19601 1.98481 2.03784 2.04941 2.19570 2.18644 2.05056 2.04611 -2.97333 1.31407 -0.81654 0.65526 -1.35074 2.81014 1.04239 3.13895 -1.11730 1.54434 -2.76471 -0.62185 -1.22424 0.74990 2.89276 0.06304 -3.09334 2.82668 -0.32970 -3.12252 0.03444 0.03049 -3.12436 -0.88564 2.32087 2.94692 -0.12974 3.14136 0.02376 -0.05900 3.09582 -3.12689 0.00253 -0.00058 3.12884 -1.89929 0.15033 2.26157 2.21118 -2.02239 0.08886 0.13921 2.18882 -1.98311 0.29892 2.41642 -1.79489 2.46004 -1.70564 0.36623 -1.69895 0.41856 2.49043 3.07066 1.04485 -1.04576 0.97257 -1.05324 3.13935 -1.16336 3.09402 1.00341 1.41788 -0.72502 -2.78117 -0.63358 -2.77649 1.45055 -2.74059 1.39969 -0.65646 2.84479 -1.35964 0.77779 -1.35367 0.72509 2.86252 0.74957 2.82832 -1.31743 -2.72798 1.45858 -0.68864 1.55076 -0.54587 -2.69309 -0.59656 -2.69319 1.44277 0.00991 3.09401 3.13621 -0.06287 -0.00423 3.11323 -3.08464 0.03282 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000018 0.008378 0.001691 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.798382e-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 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 14 15 15 16 17 18 12 29 14 30 15 31 11 16 28 16 19 17 32 33 18 19 19 34 35 12 13 15 20 13 14 21 14 22 23 24 25 26 27 17 18 1.8484 1.4872 0.9909 1.4708 0.9913 1.4695 0.9908 1.4732 1.3823 1.0284 1.3639 1.3699 1.4121 1.0224 1.0216 1.3413 1.3697 1.3794 1.0156 1.0152 1.5588 1.5636 1.5415 1.1077 1.5597 1.5483 1.1014 1.5574 1.1082 1.1008 1.1089 1.1026 1.1049 1.1114 1.447 1.4051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 14 15 11 11 16 16 17 17 32 18 19 19 34 12 12 12 13 13 15 5 5 5 13 13 14 2 2 2 10 10 14 10 10 10 11 11 23 3 3 3 11 11 12 4 4 4 10 10 26 5 5 6 7 7 16 1 1 8 6 6 8 2 3 4 5 5 5 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 29 30 31 16 28 28 19 32 33 33 19 34 35 35 13 15 20 15 20 20 13 14 21 14 21 21 10 14 22 14 22 22 11 23 24 23 24 24 11 12 25 12 25 25 10 26 27 26 27 27 6 17 17 16 18 18 8 17 17 8 9 9 109.1062 109.5718 108.8909 121.7884 116.6831 118.0555 117.004 117.2108 115.5794 114.8673 115.7384 119.0463 119.279 121.6689 105.9277 112.4311 106.3725 113.4797 109.7905 108.585 112.3568 109.6478 107.9028 102.3501 112.1283 112.4467 106.5437 110.3484 110.3274 105.7568 113.4709 110.2437 105.1416 113.2347 110.3428 110.9881 111.1827 106.0563 112.0061 110.5093 104.8011 103.579 113.4948 112.6383 112.3352 104.1105 110.8822 110.9425 110.1579 108.1996 119.102 118.5723 122.3204 120.3594 125.8315 113.7158 116.7652 117.4175 125.8038 125.2779 117.4833 117.2352 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D91 D92 D93 D94 D95 D96 29 29 29 30 30 30 31 31 31 16 16 16 28 28 28 11 11 28 28 19 19 16 16 32 32 33 33 19 19 18 18 34 34 35 35 13 13 13 15 15 15 20 20 20 12 12 12 15 15 15 20 20 20 12 12 12 13 13 13 20 20 20 5 5 5 14 14 14 21 21 21 5 5 5 13 13 13 21 21 21 2 2 2 10 10 10 22 22 22 5 5 6 6 7 7 16 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 12 12 12 14 14 14 15 15 15 11 11 11 11 11 11 16 16 16 16 16 16 19 19 17 17 17 17 18 18 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 10 14 22 11 12 25 10 26 27 13 14 21 13 14 21 6 17 6 17 5 17 8 9 16 18 16 18 1 17 6 9 6 8 6 8 2 14 22 2 14 22 2 14 22 11 23 24 11 23 24 11 23 24 4 26 27 4 26 27 4 26 27 10 23 24 10 23 24 10 23 24 3 12 25 3 12 25 3 12 25 3 11 25 3 11 25 3 11 25 7 18 7 18 1 8 1 -170.3671 75.2834 -46.7859 37.5443 -77.3884 161.017 59.7052 179.8191 -64.0394 88.3787 -158.517 -35.7384 -70.1726 42.9317 165.7103 3.6521 -177.1659 161.9222 -18.8958 -178.8774 1.9728 1.7461 -178.9663 -50.7409 132.9993 168.874 -7.3859 179.9659 1.3444 -3.3717 177.3391 -179.1758 0.1701 -0.0403 179.3056 -108.8397 8.5939 129.5558 126.6849 -115.8816 5.0804 7.9569 125.3905 -113.6476 17.153 138.4839 -102.8184 140.9736 -97.6955 21.0022 -97.3175 24.0134 142.7111 175.8953 59.8268 -59.9573 55.6961 -60.3724 179.8435 -66.683 177.2485 57.4644 81.2031 -41.5852 -159.384 -36.328 -159.1164 83.0849 -157.0573 80.1544 -37.6443 163.006 -77.8914 44.5729 -77.5464 41.5562 164.0205 42.9623 162.0649 -75.4708 -156.2973 83.5756 -39.4558 88.8555 -31.2716 -154.303 -34.1787 -154.3058 82.6628 0.5486 177.2371 179.7027 -3.6088 -0.2423 178.3711 -176.7177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 273.59169999999983 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0.000000 7.541882 2.652037 2.051220 5.767237 2.667380 4.557938 4.811368 6.572040 6.748547 3.438328 2.230234 2.227774 3.419777 1.102581 4.571372 3.894778 4.827676 6.089143 5.858919 4.023242 2.709677 2.727762 4.283306 3.926283 0.000000 9.910582 4.151030 3.234077 2.042528 5.019657 6.328044 7.446881 8.541092 8.134495 2.194184 3.884826 2.837838 2.865080 3.494543 1.104874 6.109528 7.266612 8.351315 7.593137 3.094024 4.488483 2.649869 3.657419 2.523281 4.507841 0.000000 9.815849 3.613299 4.363178 2.135207 5.290683 6.945665 7.202440 8.898629 8.924260 2.189115 4.571680 2.829534 3.553490 4.121564 1.111419 6.427488 7.316829 8.481413 8.175641 2.489926 5.452877 2.581462 4.129658 3.711293 4.989457 1.795289 0.000000 5.278478 2.207243 4.095048 5.324566 1.028449 3.270764 2.460899 4.729960 5.595837 3.007185 2.142171 2.730356 2.901423 2.653057 4.545511 2.075042 2.607690 3.974529 4.390896 2.823987 2.996444 3.792053 3.075493 3.947028 2.750909 5.061734 4.989011 0.000000 7.701291 0.990867 3.940750 5.636544 3.539499 5.903989 4.592943 7.495492 8.253779 3.309864 3.712839 2.039210 4.220981 2.802004 4.354745 4.814122 5.244814 6.649024 7.121140 3.298775 4.670526 2.334280 4.884901 5.029895 2.600740 4.752026 4.233021 2.797286 0.000000 9.100490 4.208967 0.991311 4.250869 3.976537 5.021578 6.752276 7.435242 6.777982 3.033524 2.546693 2.814372 2.639979 2.030467 3.350468 5.005772 6.344690 7.380615 6.335462 4.107786 2.622497 2.952629 3.675322 2.206249 2.870047 2.707954 4.132204 4.413285 4.580588 0.000000 9.089243 4.778007 5.499536 0.990835 5.336595 6.306354 7.071468 7.986513 7.888762 2.685011 4.769656 4.147951 3.290556 5.102981 2.020919 6.049927 6.901058 7.775240 7.294194 2.570896 5.507671 4.466524 3.201821 3.400294 6.109982 2.877219 2.426026 5.225361 5.675131 4.972584 0.000000 3.944348 3.789966 5.978286 7.502068 2.743999 4.098537 1.022412 4.463679 6.073751 5.228300 4.146827 4.760963 5.106073 4.564686 6.749827 2.786717 2.087954 3.292254 4.719552 4.858409 4.681638 5.697373 5.091855 6.130836 4.188170 7.300143 7.067601 2.265715 3.945625 6.453298 7.278524 0.000000 2.633304 5.040112 7.422714 8.155299 3.830272 4.522641 1.021582 4.023877 6.081343 6.174070 5.298327 6.047168 5.980702 5.998766 7.653830 3.368303 2.069590 2.687793 4.720931 5.583847 5.789960 7.038345 5.658515 7.030065 5.787532 8.343943 7.978227 3.426625 5.347937 7.762551 7.755320 1.722614 0.000000 5.091969 8.527880 8.041152 8.745788 5.617788 3.270554 6.110240 2.521023 1.015554 7.796580 5.985774 8.323714 6.382599 7.449559 8.894330 4.397797 4.711775 3.850800 2.072302 7.856706 5.375963 9.342713 5.750709 6.613496 7.710405 9.104055 9.856673 6.447285 9.155378 7.790461 8.709221 6.705348 6.509499 0.000000 5.994002 7.632162 6.570709 7.515380 4.801536 2.529705 6.109356 3.269188 1.015173 6.638081 4.769841 7.166376 5.121125 6.194454 7.618512 3.884896 4.723519 4.364472 2.074387 6.907224 4.009147 8.104263 4.651909 5.156725 6.570037 7.678249 8.641884 5.755194 8.268595 6.229615 7.642916 6.538784 6.749550 1.773261 0.000000 0.5551245 0.1644940 0.1512372 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= 217 217 217 217 217 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 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 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= 11325 NPrTT= 57062 LenC2= 9868 LenP2D= 31644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.34D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 217 217 217 217 217 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1348.61483518821 -1348.61474815294 0.000087035267 -1348.92446904611 -0.309720893165 -1348.93510162222 -0.010632576108 -1348.95843307129 -0.023331449070 -1348.96068116449 -0.002248093200 -1348.96095353400 -0.000272369513 -1348.96097845570 -0.000024921702 -1348.96098763295 -0.000009177242 -1348.96083777087 0.000149862074 -1348.96083791905 -0.000000148176 -1348.96083803769 -0.000000118647 -1348.96083820555 -0.000000167857 -1348.96083822258 -0.000000017026 -1348.96083822341 -0.000000000834 -1348.96083822348 -0.000000000074 -1348.96083822353 -0.000000000042 -1348.96083822 17 1.343800216444e+03 -6.390708074852e+03 2.088578124102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09149332e+00 5.57337596e-02 4.52886564e-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 17 8 8 8 7 7 7 7 7 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 -0.000533930 0.001084936 0.000817853 0.000048585 -0.000041991 0.000006473 0.000038605 -0.000010799 -0.000015190 0.000038371 0.000030949 -0.000001411 0.010182899 0.001265385 0.003523400 -0.003679327 -0.005136344 -0.005485352 0.000450017 0.000419051 0.000114722 -0.003261366 -0.005164145 -0.005559047 -0.002417446 -0.004211642 -0.004228254 0.000025811 0.000003346 0.000019287 0.000823834 -0.000178960 0.000162759 0.000003146 0.000063604 0.000079575 -0.000059657 -0.000090903 0.000052041 -0.000011870 0.000146710 -0.000163896 -0.000019643 0.000011417 0.000033449 -0.001633157 0.004751899 0.003941921 0.000392302 0.002046892 0.002201140 0.000794364 0.006778149 0.006158497 -0.001816911 -0.001675909 -0.001963130 -0.000021208 -0.000002645 0.000013090 0.000155686 0.000297369 0.000232315 0.000020762 -0.000012048 0.000016171 0.000008998 0.000038896 -0.000038817 0.000016136 0.000006711 0.000032193 -0.000011762 -0.000003411 0.000022839 -0.000008494 -0.000003497 -0.000007278 0.000002023 -0.000013829 0.000009777 0.000824511 0.000027906 0.000190501 0.000022379 0.000006781 -0.000001689 -0.000028285 0.000005135 0.000023620 -0.000017692 -0.000009382 0.000009257 0.000116119 0.000033525 0.000016118 -0.000038095 -0.000168804 0.000170808 -0.000133691 -0.000272862 -0.000282381 -0.000272013 -0.000021490 -0.000101360 0.010182899 0.002061880 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1348.96296695883 -1348.96298875252 -0.000021793691 -1348.96298832502 0.000000427509 -1348.96298892535 -0.000000600333 -1348.96298895832 -0.000000032972 -1348.96298897483 -0.000000016511 -1348.96298897509 -0.000000000260 -1348.96298897512 -0.000000000027 -1348.96298897511 0.000000000009 -1348.96298898 9 1.343648465768e+03 -6.401212990186e+03 2.093780491983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.694540 -18.789707 -18.777149 -18.768254 -14.021603 -14.008755 -14.007585 -13.992281 -13.989888 -10.000062 -9.984032 -9.983584 -9.969965 -9.965508 -9.956464 -9.950735 -9.946749 -9.920460 -9.906208 -9.173446 -6.998794 -6.985716 -6.985473 -0.957104 -0.943174 -0.934889 -0.925043 -0.875556 -0.843667 -0.818705 -0.804733 -0.761215 -0.751117 -0.692204 -0.668096 -0.654525 -0.609228 -0.589757 -0.581085 -0.550327 -0.528622 -0.515552 -0.505699 -0.484383 -0.475857 -0.466936 -0.460092 -0.450053 -0.440711 -0.434573 -0.426175 -0.417070 -0.407116 -0.395479 -0.378381 -0.367529 -0.357031 -0.352311 -0.348942 -0.336489 -0.320561 -0.317899 -0.309679 -0.305469 -0.288809 -0.282256 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-0.02895 0.13618 -0.06574 0.04291 -0.17203 -0.25169 -0.08263 -0.31481 -0.03337 -0.47534 -0.26684 0.16618 -0.39572 -0.18708 1.48073 1.07707 0.73593 -0.04814 -0.80623 -0.22809 -0.66587 0.50663 0.29789 -0.25438 -0.62142 -0.32555 1.31024 0.19744 0.47544 -0.83469 0.13097 -0.04326 -0.10935 -0.04517 -0.04490 0.17755 -0.06258 0.14731 0.06746 0.08798 0.07982 -0.03577 0.37248 0.34802 0.05221 0.01306 -0.26457 -0.31035 -0.16928 0.55922 -0.10682 0.45629 -0.10810 0.38058 -0.15492 0.00759 0.09966 -0.01628 0.00218 -0.02331 0.05566 -0.02625 -0.03587 0.00214 0.04352 -0.00337 0.00933 0.00322 -0.00016 0.00453 0.00105 0.02797 -0.01498 -0.00255 -0.00905 -0.02275 0.02366 0.00043 0.00132 -0.00169 -0.00441 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 0.74384 1.22401 0.97476 1.01014 1.08877 0.91794 1.79429 1.79278 1.80027 0.22819 0.22845 0.22777 0.81270 0.79200 0.88863 0.82334 0.79086 0.92757 1.13237 0.85945 0.94387 0.92609 1.28875 1.15607 0.98716 0.50342 0.44505 0.22804 1.13236 0.85943 0.94706 0.91322 1.26067 1.12188 1.05188 0.47976 0.40219 0.26561 1.13237 0.85948 0.94867 0.90461 1.32478 1.06014 1.04786 0.52074 0.27459 0.35330 1.15911 0.83113 0.81661 0.74894 0.96189 1.05335 1.10481 0.11754 0.27519 0.34754 1.15959 0.83049 0.87134 0.72598 0.99883 1.02632 0.94968 0.10502 0.29901 0.14559 1.15913 0.83128 0.81878 0.77265 1.13966 1.01341 0.97327 0.43312 0.27163 0.24370 1.15961 0.83050 0.87542 0.70897 1.08685 0.92155 0.96422 0.26604 0.07854 0.11889 1.15905 0.83138 0.82032 0.72317 1.02542 1.07777 1.05579 0.22780 0.34284 0.33236 1.17433 0.81407 0.72636 0.56512 0.86541 0.91238 0.84647 0.01148 0.15659 0.04558 1.17436 0.81407 0.73272 0.59134 0.85410 0.88119 0.85920 0.04699 0.18662 0.04696 1.17451 0.81400 0.74323 0.61199 0.90708 0.79367 0.82356 0.19894 0.05259 0.09362 1.17431 0.81414 0.72313 0.64032 0.87730 0.88785 0.89181 0.17314 0.19326 0.13057 1.17448 0.81394 0.74307 0.57084 0.84521 0.76761 0.92311 0.03692 0.04580 0.22544 1.17444 0.81419 0.74292 0.63277 0.90835 0.93160 0.73537 0.13067 0.24151 0.07876 1.17436 0.81415 0.77469 0.24888 0.85859 0.86377 0.84268 0.01253 0.12521 0.07646 1.17422 0.81414 0.74736 0.30919 0.89125 0.87237 0.85272 -0.11029 0.10742 0.09856 1.17439 0.81410 0.74423 0.62352 0.83710 0.81640 0.88418 0.13589 0.10245 0.14485 1.17439 0.81441 0.77980 0.22935 0.86533 0.83666 0.84067 0.25834 0.16331 0.07960 0.51185 0.22294 0.51142 0.18954 0.51491 0.23241 0.51243 0.22503 0.51247 0.26453 0.51703 0.22118 0.51666 0.27429 0.51483 0.27863 0.47987 0.16527 0.48711 0.16420 0.48767 0.17059 0.48952 0.17368 0.49631 0.21040 0.49012 0.20284 0.48896 0.18029 0.49018 0.18604 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 Cl O O O N N N N N 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 -0.066314 -0.470249 -0.434060 -0.426540 -0.416114 -0.111860 -0.656623 -0.010582 -0.595907 -0.117781 -0.187546 -0.213196 -0.505826 -0.146430 -0.390571 0.208685 0.243060 -0.277105 -0.041844 0.265212 0.299040 0.252679 0.262537 0.223007 0.261784 0.209051 0.206539 0.354864 0.348691 0.341740 0.336808 0.293291 0.307036 0.330744 0.323782 0.00000 1.32203437e+00 -1.20901950e-01 7.83932794e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3603 -0.3073 1.9926 3.9187 -134.0253 -121.6721 -105.6442 12.7905 9.8002 9.1607 -13.5781 -1.2249 14.8030 12.7905 9.8002 9.1607 95.6666 -48.6208 55.1397 9.8951 -46.1411 24.5385 -30.4334 -25.8492 -29.2716 -20.3162 -7013.0023 -1383.8251 -1131.7240 779.2254 300.0489 632.7866 -94.4495 226.5141 -73.2995 -1327.1668 -1296.2692 -373.1803 55.3718 -101.7901 237.9771 0 -1348.962989 4.841E-9 3.011E-5 -10.0949878,-0.9106835,11.0056712,9.5094061,7.2861778,6.8107554 C01 [X(C10H16Cl1N5O3)] 1.3220344 -0.1209019 0.7839328 @ 0.000007739 -0.000023207 -0.000016668 -0.000001967 -0.000000780 0.000004035 -0.000003798 0.000006038 0.000003526 0.000007642 -0.000013453 -0.000000613 0.000060063 0.000016534 0.000022350 -0.000033674 0.000014182 -0.000021540 -0.000016956 -0.000022841 -0.000021454 -0.000044393 -0.000027865 -0.000098571 -0.000010603 -0.000027706 -0.000058109 -0.000027565 -0.000048674 0.000005533 -0.000067836 -0.000016445 0.000034164 -0.000011454 -0.000030167 -0.000005454 0.000027279 0.000050438 -0.000072011 0.000062658 0.000012650 0.000023829 -0.000008490 0.000002769 0.000011576 0.000012418 0.000042559 0.000011356 0.000019079 -0.000027860 -0.000014973 0.000025888 0.000117235 0.000146021 -0.000016956 -0.000060478 0.000013253 -0.000000001 0.000008642 0.000000409 0.000012722 -0.000007342 0.000002526 0.000002818 0.000005730 -0.000002153 0.000004709 0.000001025 0.000020244 -0.000008956 0.000000221 0.000020520 -0.000010916 0.000001641 0.000002419 0.000011158 0.000003653 -0.000009059 0.000001565 -0.000003051 0.000008813 0.000020159 -0.000005688 -0.000001068 0.000000910 0.000002123 -0.000001772 -0.000004467 -0.000000784 0.000003695 0.000004251 -0.000002060 0.000004912 -0.000010017 0.000006636 -0.000011601 0.000000323 0.000017241 0.000003209 -0.000001936 0.000001536 -0.000001833 -0.000001395 0.000007545 -0.000005513 273.59169999999983 AuxInfo=1/0/N:13,15,10,11,17,12,14,18,16,19,1,7,9,5,8,6,4,2,3/CRV:5.3,8.3,9.3,10.3,15.2,16.2/rA:35ClOOONN2NN2NCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s2s10;s10s11;s3s11s12;s4s10;s5s6;s7s16;s1s8s17;s6s8s9;s10;s11;s12;s13;s13;s14;s15;s15;s5;s2;s3;s4;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000282694 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C10H16ClN5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.59169999999983 0 1 AuxInfo=1/0/N:13,15,10,11,17,12,14,18,16,19,1,7,9,5,8,6,4,2,3/CRV:5.3,8.3,9.3,10.3,15.2,16.2/rA:35ClOOONN2NN2NCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s2s10;s10s11;s3s11s12;s4s10;s5s6;s7s16;s1s8s17;s6s8s9;s10;s11;s12;s13;s13;s14;s15;s15;s5;s2;s3;s4;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24568.inp" -scrdir="/scratch/" chk=000282694-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 000282694 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 35 16 16 16 14 14 14 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000314 0.000096 0.089556 0.029154 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.854889e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1614.8210760508 230 532 230 76 76 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 0 273.59169999999983 AuxInfo=1/0/N:13,15,10,11,17,12,14,18,16,19,1,7,9,5,8,6,4,2,3/CRV:5.3,8.3,9.3,10.3,15.2,16.2/rA:35ClOOONN2NN2NCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s2s10;s10s11;s3s11s12;s4s10;s5s6;s7s16;s1s8s17;s6s8s9;s10;s11;s12;s13;s13;s14;s15;s15;s5;s2;s3;s4;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.276678 0.000000 8.926020 3.750612 0.000000 9.493737 4.797121 4.863647 0.000000 5.220309 2.960694 3.759793 5.325234 0.000000 4.593670 5.288090 5.112387 6.290095 2.367453 0.000000 3.122556 4.244113 6.411947 7.384162 2.821852 3.738057 0.000000 2.729245 6.923960 7.461117 8.191235 4.164102 2.433150 3.752650 0.000000 5.072087 7.624194 7.028863 7.874732 4.717537 2.350247 5.550312 2.346965 0.000000 7.838888 2.441729 3.208712 2.501480 3.146185 4.781738 5.308394 6.774669 6.852678 0.000000 6.565779 3.111875 2.503389 4.503916 1.473235 2.823458 4.292415 5.095945 4.993173 2.480181 0.000000 7.989849 1.487229 2.488717 3.884907 3.023273 5.104835 5.138631 7.124030 7.353306 1.558822 2.440243 0.000000 7.194179 3.390036 3.033827 3.020150 2.520117 3.501073 5.056699 5.676722 5.418080 1.563574 1.559666 2.492473 0.000000 7.655447 2.499608 1.470802 4.709003 2.470112 4.279012 4.999287 6.471040 6.455358 2.484716 1.548269 1.557370 2.421294 0.000000 9.281032 3.619017 3.754490 1.469528 4.651976 6.071424 6.820234 8.115218 7.955032 1.541487 3.775671 2.576795 2.596446 3.570117 0.000000 4.104100 4.238517 4.902115 6.130981 1.382322 1.363865 2.480566 2.782180 3.583651 4.255702 2.495357 4.375731 3.342973 3.755592 5.712059 0.000000 2.789816 4.759367 6.146948 7.140403 2.432689 2.462580 1.412059 2.445101 4.138790 5.238328 3.806173 5.286182 4.579697 4.869959 6.734296 1.447017 0.000000 1.848441 6.139782 7.273787 8.052111 3.659919 2.745694 2.508251 1.341279 3.549480 6.390998 4.881765 6.592316 5.550348 6.097593 7.827452 2.388260 1.405128 0.000000 3.997918 6.510733 6.454873 7.361830 3.600349 1.369930 4.171283 1.369709 1.379417 6.037326 4.192307 6.436501 4.753368 5.641280 7.295849 2.330996 2.759859 2.295814 0.000000 7.335443 2.329332 4.205070 2.799520 3.215071 4.896557 4.827909 6.581157 6.975871 1.107696 3.042436 2.151829 2.201040 3.237815 2.166002 4.192674 4.918620 6.062261 6.040176 0.000000 6.693788 4.162507 2.685897 5.154848 2.093075 2.471947 4.793621 4.872528 4.365965 3.439954 1.101357 3.421931 2.222528 2.216370 4.562592 2.632750 4.047535 4.908529 3.785124 4.069814 0.000000 9.065904 2.141275 2.577106 4.079794 4.097231 6.144833 6.153175 8.216350 8.357523 2.243683 3.387658 1.108206 3.337966 2.201792 2.622573 5.460330 6.369328 7.688061 7.492661 2.894279 4.252766 0.000000 6.606448 3.975673 4.099813 3.187611 2.672030 3.123210 4.822417 5.048909 4.851546 2.239325 2.207770 3.380007 1.100813 3.386763 3.198092 3.082387 4.208593 5.000719 4.196125 2.411233 2.711063 4.292400 0.000000 8.083128 4.271405 2.924626 2.857442 3.452024 4.029864 6.095051 6.309273 5.643444 2.209018 2.216293 3.109460 1.108851 2.868951 2.627810 4.172649 5.503841 6.367237 5.229292 3.048440 2.465963 3.700866 1.765376 0.000000 7.541882 2.652037 2.051220 5.767237 2.667380 4.557938 4.811368 6.572040 6.748546 3.438329 2.230234 2.227774 3.419777 1.102582 4.571372 3.894779 4.827675 6.089144 5.858920 4.023243 2.709677 2.727762 4.283306 3.926283 0.000000 9.910581 4.151029 3.234077 2.042527 5.019656 6.328044 7.446880 8.541092 8.134495 2.194184 3.884826 2.837838 2.865080 3.494543 1.104874 6.109528 7.266611 8.351315 7.593137 3.094024 4.488483 2.649869 3.657418 2.523281 4.507841 0.000000 9.815849 3.613299 4.363179 2.135207 5.290683 6.945665 7.202440 8.898630 8.924260 2.189115 4.571680 2.829535 3.553490 4.121564 1.111418 6.427489 7.316829 8.481413 8.175641 2.489927 5.452877 2.581463 4.129658 3.711293 4.989458 1.795289 0.000000 5.278477 2.207243 4.095047 5.324566 1.028449 3.270764 2.460898 4.729960 5.595837 3.007185 2.142171 2.730356 2.901423 2.653057 4.545511 2.075042 2.607690 3.974529 4.390896 2.823987 2.996444 3.792053 3.075493 3.947028 2.750910 5.061734 4.989011 0.000000 7.701291 0.990867 3.940750 5.636544 3.539499 5.903990 4.592943 7.495492 8.253779 3.309863 3.712838 2.039210 4.220981 2.802004 4.354745 4.814122 5.244813 6.649024 7.121140 3.298776 4.670526 2.334280 4.884902 5.029895 2.600740 4.752026 4.233022 2.797287 0.000000 9.100491 4.208967 0.991312 4.250869 3.976537 5.021579 6.752276 7.435242 6.777983 3.033525 2.546693 2.814372 2.639979 2.030468 3.350468 5.005773 6.344690 7.380615 6.335462 4.107786 2.622497 2.952629 3.675322 2.206249 2.870048 2.707954 4.132204 4.413286 4.580589 0.000000 9.089243 4.778006 5.499536 0.990835 5.336594 6.306354 7.071467 7.986512 7.888761 2.685011 4.769655 4.147951 3.290555 5.102980 2.020919 6.049926 6.901058 7.775240 7.294194 2.570895 5.507671 4.466524 3.201821 3.400294 6.109982 2.877219 2.426026 5.225361 5.675132 4.972584 0.000000 3.944348 3.789966 5.978285 7.502069 2.743999 4.098537 1.022412 4.463679 6.073750 5.228300 4.146827 4.760963 5.106074 4.564686 6.749827 2.786716 2.087954 3.292254 4.719552 4.858410 4.681638 5.697373 5.091855 6.130836 4.188170 7.300144 7.067602 2.265716 3.945626 6.453299 7.278524 0.000000 2.633304 5.040112 7.422713 8.155299 3.830272 4.522641 1.021582 4.023877 6.081342 6.174070 5.298326 6.047168 5.980702 5.998765 7.653830 3.368302 2.069590 2.687793 4.720931 5.583847 5.789960 7.038345 5.658515 7.030064 5.787532 8.343943 7.978227 3.426625 5.347937 7.762551 7.755320 1.722614 0.000000 5.091969 8.527880 8.041151 8.745788 5.617788 3.270553 6.110240 2.521023 1.015553 7.796580 5.985774 8.323714 6.382600 7.449559 8.894330 4.397796 4.711775 3.850800 2.072301 7.856706 5.375963 9.342712 5.750709 6.613496 7.710405 9.104055 9.856673 6.447284 9.155378 7.790461 8.709221 6.705348 6.509499 0.000000 5.994002 7.632162 6.570708 7.515380 4.801536 2.529705 6.109355 3.269188 1.015173 6.638081 4.769841 7.166377 5.121125 6.194454 7.618512 3.884896 4.723518 4.364471 2.074387 6.907224 4.009147 8.104263 4.651909 5.156725 6.570037 7.678249 8.641884 5.755194 8.268595 6.229616 7.642915 6.538784 6.749549 1.773261 0.000000 C10H16ClN5O3 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 0 273.59169999999983 AuxInfo=1/0/N:13,15,10,11,17,12,14,18,16,19,1,7,9,5,8,6,4,2,3/CRV:5.3,8.3,9.3,10.3,15.2,16.2/rA:35ClOOONN2NN2NCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s2s10;s10s11;s3s11s12;s4s10;s5s6;s7s16;s1s8s17;s6s8s9;s10;s11;s12;s13;s13;s14;s15;s15;s5;s2;s3;s4;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5551246 0.1644940 0.1512372 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= 11325 NPrTT= 57062 LenC2= 9868 LenP2D= 31644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.34D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 217 217 217 217 218 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1348.61720705632 -1348.73418519157 -0.116978135256 -1348.91869309984 -0.184507908264 -1348.94055471018 -0.021861610344 -1348.96022016813 -0.019665457954 -1348.96249361954 -0.002273451410 -1348.96274554339 -0.000251923851 -1348.96276899709 -0.000023453694 -1348.96278030238 -0.000011305292 -1348.96291608635 -0.000135783971 -1348.96291640374 -0.000000317388 -1348.96291644153 -0.000000037791 -1348.96291668274 -0.000000241211 -1348.96291671491 -0.000000032167 -1348.96291671588 -0.000000000970 -1348.96291671609 -0.000000000211 -1348.96291671606 0.000000000025 -1348.96291672 17 1.343648874170e+03 -6.401213500386e+03 2.093780633449e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 402653184 MDV= 49609830 LenX= 49609830 LenY= 49556489 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= 26565 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036398. 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= 26565 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= 1.17D-14 1.00D-09 XBig12= 3.78D+02 1.34D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 1.39D+02 2.16D+00. 105 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 6.32D-01 1.22D-01. 105 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 6.33D-04 3.51D-03. 77 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 1.16D-07 4.22D-05. 8 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 2.05D-11 5.09D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 4.13D-15 6.01D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 507 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.943 -1.158 184.632 -17.256 -1.577 111.154 354.833 -11.423 370.705 -52.052 -6.675 180.263 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2623.400S 2018-04-27T17:55:50.000+02:00 -100.69454 -18.78970 -18.77713 -18.76827 -14.02161 -14.00875 -14.00758 -13.99227 -13.98987 -10.00005 -9.98403 -9.98359 -9.96996 -9.96550 -9.95647 -9.95074 -9.94674 -9.92046 -9.90620 -9.17345 -6.99880 -6.98572 -6.98548 -0.95710 -0.94317 -0.93489 -0.92504 -0.87556 -0.84367 -0.81870 -0.80473 -0.76121 -0.75112 -0.69221 -0.66810 -0.65453 -0.60923 -0.58976 -0.58109 -0.55033 -0.52862 -0.51555 -0.50570 -0.48438 -0.47585 -0.46694 -0.46009 -0.45005 -0.44071 -0.43458 -0.42617 -0.41707 -0.40711 -0.39547 -0.37838 -0.36753 -0.35703 -0.35232 -0.34894 -0.33649 -0.32056 -0.31790 -0.30968 -0.30547 -0.28881 -0.28226 -0.26664 -0.26309 -0.26046 -0.25601 -0.23739 -0.23202 -0.22596 -0.20660 -0.20261 -0.16119 -0.04307 -0.01992 -0.01297 0.00096 0.02664 0.03011 0.05480 0.06299 0.07553 0.08654 0.09073 0.09459 0.10679 0.11503 0.12140 0.12194 0.12424 0.13434 0.14112 0.14473 0.15535 0.15930 0.16589 0.17310 0.17991 0.18762 0.19361 0.20676 0.20944 0.21470 0.22540 0.23476 0.23713 0.25661 0.26204 0.27423 0.27754 0.28629 0.30176 0.30724 0.31216 0.32834 0.33987 0.34302 0.34835 0.35073 0.35506 0.36431 0.37970 0.38441 0.38736 0.39923 0.40810 0.40954 0.41626 0.42280 0.42720 0.43759 0.44335 0.45211 0.46008 0.46486 0.47486 0.47940 0.49926 0.51439 0.52670 0.54165 0.54424 0.55814 0.57066 0.57903 0.59503 0.60230 0.61290 0.63913 0.64290 0.65423 0.66578 0.66975 0.70183 0.70501 0.72639 0.73527 0.74252 0.76379 0.77493 0.79102 0.79607 0.80290 0.81998 0.83369 0.84306 0.85958 0.87606 0.89310 0.89501 0.91341 0.93012 0.93496 0.95104 0.96917 0.97883 0.98769 0.99900 1.01879 1.03305 1.04199 1.07041 1.07838 1.09406 1.10638 1.11510 1.12660 1.14110 1.14947 1.18366 1.18761 1.23345 1.25040 1.29936 1.34474 1.35223 1.42751 1.43696 1.48766 1.53111 1.60370 1.65495 1.73687 1.76277 5.88683 5.92238 5.92389 8.83250 22.33269 22.43020 22.45525 22.52396 22.56733 22.58020 22.62624 22.64509 22.67545 22.70006 31.46062 31.49261 31.52397 31.54535 31.58248 41.47275 41.49755 41.51582 217.73534 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 Cl O O O N N N N N 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 -0.066326 -0.470285 -0.434114 -0.426503 -0.416151 -0.111891 -0.656589 -0.010676 -0.595892 -0.117677 -0.187104 -0.213168 -0.506160 -0.146380 -0.390682 0.208674 0.242940 -0.277035 -0.041732 0.265214 0.298940 0.252656 0.262587 0.223041 0.261792 0.209067 0.206548 0.354880 0.348676 0.341705 0.336831 0.293286 0.307031 0.330733 0.323763 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O O N N N N N C C C C C C C C C C -0.066326 -0.121609 -0.092408 -0.089672 -0.061271 -0.111891 -0.056271 -0.010676 0.058603 0.147537 0.111836 0.039488 -0.020532 0.115412 0.024933 0.208674 0.242940 -0.277035 -0.041732 0.00000 1.31152958e+00 -7.31184995e-01 -3.49836908e-01 2.13943241e+02 -1.15809656e+00 1.84631709e+02 -1.72556152e+01 -1.57685553e+00 1.11153857e+02 -11.5453 0.0008 0.0009 0.0015 2.8445 5.1492 17.2610 22.3950 52.2924 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 16.7917 22.0124 52.1969 62.2183 87.2564 109.3098 137.7232 163.1360 170.5549 189.7691 199.7529 217.5859 224.9403 232.8317 252.3938 270.3505 292.8927 301.2715 326.7398 345.8554 358.4191 368.4518 390.2766 397.0965 405.4693 444.3414 480.6211 490.5419 501.0975 532.5554 562.0002 591.2054 599.7203 630.0649 668.1706 686.3632 717.5759 758.2587 760.2292 769.2705 817.5939 838.1762 872.6946 915.1204 926.8464 939.4769 965.4933 982.8838 988.1630 993.9410 1044.1855 1061.4194 1071.7109 1087.2373 1095.2377 1105.8885 1141.4090 1161.3320 1195.5667 1205.2831 1207.7186 1228.8374 1250.2742 1265.5451 1274.3084 1299.7250 1310.2451 1325.7694 1328.6830 1333.0450 1346.3536 1355.8034 1370.4957 1378.9265 1443.8559 1460.5939 1470.3397 1481.2166 1486.0904 1545.2188 1591.3069 1611.7114 1637.0634 2956.3087 2987.6212 3000.7428 3005.5169 3053.8805 3065.9796 3082.0862 3094.9591 3445.9410 3481.7955 3550.3642 3560.9691 3561.2641 3570.5882 3613.3323 3729.8065 5.7265 6.6051 5.8373 6.1627 5.3594 3.4301 4.6200 4.1314 6.1695 6.1892 3.9802 2.4018 1.8544 2.2058 2.2981 1.9632 2.2247 4.0278 1.6604 1.8397 1.9920 5.0319 4.1600 3.2549 1.2260 4.3581 2.6056 1.1097 4.4146 3.9257 5.6237 1.5800 3.2357 5.1940 4.5570 6.8699 1.3140 5.3443 6.8464 6.1971 4.2653 2.7098 1.9312 2.9121 3.1173 2.7304 3.1508 2.4931 2.7228 3.6214 1.7705 3.4868 1.8957 1.4582 2.3681 1.5853 1.7253 1.4286 1.5751 1.4232 1.4776 2.6139 1.3765 1.3767 1.3729 1.3885 2.2595 1.6141 1.4677 1.4782 4.6564 1.3895 1.2193 1.4142 1.9475 5.5729 1.0919 1.2504 2.5300 3.1184 2.6659 2.1076 1.2462 1.0661 1.0714 1.0833 1.0866 1.0981 1.0875 1.0877 1.0947 1.0778 1.0454 1.0662 1.0661 1.0661 1.0440 1.0997 1.1060 0.0010 0.0019 0.0094 0.0141 0.0240 0.0241 0.0516 0.0648 0.1057 0.1313 0.0936 0.0670 0.0553 0.0705 0.0863 0.0845 0.1124 0.2154 0.1044 0.1297 0.1508 0.4025 0.3733 0.3024 0.1188 0.5070 0.3546 0.1573 0.6531 0.6560 1.0465 0.3254 0.6857 1.2149 1.1987 1.9068 0.3986 1.8104 2.3313 2.1607 1.6799 1.1216 0.8666 1.4368 1.5778 1.4199 1.7305 1.4190 1.5665 2.1079 1.1373 2.3144 1.2829 1.0156 1.6737 1.1423 1.3243 1.1352 1.3265 1.2181 1.2698 2.3256 1.2677 1.2991 1.3135 1.3820 2.2854 1.6715 1.5266 1.5477 4.9730 1.5048 1.3493 1.5843 2.3920 7.0047 1.3908 1.6164 3.2920 4.3870 3.9774 3.2256 1.9677 5.4899 5.6346 5.7473 5.7833 6.0341 6.0231 6.0877 6.1780 7.5403 7.4667 7.9180 7.9653 7.9663 7.8423 8.4591 9.0653 0.1208 0.6050 0.8013 0.0713 3.0372 1.8723 5.2420 5.5342 9.4507 1.8447 17.1928 23.0567 56.8129 9.1597 33.8980 17.1493 47.0190 8.9209 112.7784 146.8215 84.0121 1.7635 77.0032 11.9197 267.9491 22.8746 24.2422 2.3971 7.4343 13.8828 18.7411 206.8003 68.7014 17.5191 6.7417 8.9807 76.9359 23.2464 30.0309 25.6897 30.2930 7.8624 21.0151 14.0034 76.9752 45.2930 66.7874 18.8701 25.4461 30.9223 21.6434 36.9077 35.3442 6.4502 14.1977 63.2817 17.8777 12.7842 32.0466 12.0142 64.9940 43.7435 16.4161 13.4343 2.0122 2.3162 36.3670 30.6001 19.6939 7.3445 58.0027 18.3222 27.8072 2.0907 26.8197 69.7439 1.7282 82.8276 399.6703 770.9218 22.7001 482.7483 54.4655 59.3858 20.6491 8.9591 59.8697 33.1615 23.7227 10.7693 15.9617 130.6353 15.2195 5.5607 4.4313 8.6504 113.5265 25.2288 44.6653 17 8 8 8 7 7 7 7 7 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 -0.02 0.00 -0.07 -0.03 -0.01 0.13 0.04 -0.13 -0.01 -0.05 0.22 -0.10 -0.01 -0.05 -0.08 0.05 -0.02 0.09 -0.06 -0.03 -0.19 0.05 0.01 0.11 0.12 0.02 0.26 -0.03 0.06 0.01 0.00 -0.06 -0.08 -0.01 -0.03 0.07 -0.05 0.01 -0.07 0.02 -0.10 0.00 -0.04 0.13 -0.02 0.01 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