Gaussian 09 GINC-KIMIK2075 CBGUSER 000113078 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 318.3060999999998 0 1 AuxInfo=1/0/N:13,18,21,22,19,20,7,8,14,16,9,11,15,17,10,12,6,4,3,5,2,1/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:39SSO1OO1NCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6s7;s1s7;s6;s2s6;s2s10;s9;s10;s14;s12;s15s16;s11;s15;s17;s19;s20s21;s7;s7;s8;s8;s9;s13;s13;s13;s14;s16;s4;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23815.inp" -scrdir="/scratch/" chk=000113078.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 000113078 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 32 32 16 16 16 14 12 12 12 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 31.9720718 31.9720718 15.9949146 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 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R37 R38 R39 R40 R41 1 1 1 1 2 2 4 6 6 6 7 7 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 3 4 5 9 11 12 33 8 10 11 8 9 23 24 25 26 13 27 12 14 18 16 28 29 30 15 31 17 19 17 32 20 34 35 21 36 22 37 22 38 39 1.4364 1.6964 1.4368 1.7663 1.7927 1.7529 0.9665 1.4781 1.4165 1.425 1.541 1.5304 1.1148 1.1111 1.1205 1.1136 1.5239 1.1252 1.4444 1.3773 1.3282 1.3601 1.0993 1.1024 1.1001 1.4312 1.0848 1.4229 1.4312 1.4364 1.09 1.4282 1.0795 1.0871 1.3735 1.0883 1.3739 1.0896 1.4238 1.0895 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 3 4 4 5 11 1 8 8 10 8 8 8 9 9 23 6 6 6 7 7 25 1 1 1 7 7 13 6 6 12 2 2 6 2 2 10 9 9 9 28 28 29 10 10 15 14 14 17 12 12 17 15 15 16 11 11 34 15 15 21 17 17 22 19 19 22 20 20 21 1 1 1 1 1 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 5 9 5 9 9 12 33 10 11 11 9 23 24 23 24 24 7 25 26 25 26 26 7 13 27 13 27 27 12 14 14 6 18 18 10 16 16 28 29 30 29 30 30 15 31 31 17 19 19 17 32 32 16 20 20 34 35 35 21 36 36 22 37 37 22 38 38 21 39 39 105.4762 120.4797 112.9216 104.7086 97.3622 112.457 93.2482 117.1287 122.2193 121.0145 114.8095 112.7349 109.6686 109.2619 110.6366 109.5434 104.6772 111.3484 107.9556 109.1777 111.4647 110.8925 105.7992 110.5388 108.3571 109.3628 111.5667 108.5874 108.3827 112.6578 127.0963 120.207 108.4228 122.7418 128.8303 110.2223 127.7566 122.0208 112.7847 112.2949 110.9909 107.5872 106.3175 106.4759 118.913 122.0073 119.0771 120.4025 120.774 118.8235 118.7581 122.0132 119.2287 119.6951 119.3392 120.9657 123.5181 124.6634 111.8173 120.5387 118.6687 120.7924 120.566 118.698 120.7359 120.5586 120.7394 118.7019 120.174 120.928 118.898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D98 D99 D100 D101 D102 D103 D104 D105 3 5 9 3 3 3 4 4 4 5 5 5 12 12 11 11 10 10 10 11 11 11 8 8 11 11 8 8 10 10 9 9 9 23 23 23 24 24 24 8 8 8 23 23 23 24 24 24 1 1 1 7 7 7 27 27 27 6 6 14 14 6 6 12 12 2 2 6 6 2 2 10 10 10 10 31 31 14 14 19 19 14 14 17 17 12 12 32 32 15 15 16 16 15 15 36 36 17 17 37 37 19 19 38 38 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 9 9 9 9 9 9 9 9 9 11 11 12 12 8 8 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 18 18 18 18 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 33 33 33 7 13 27 7 13 27 7 13 27 6 18 10 16 7 25 26 7 25 26 12 14 12 14 2 18 2 18 6 25 26 6 25 26 6 25 26 1 13 27 1 13 27 1 13 27 28 29 30 28 29 30 28 29 30 2 16 2 16 15 31 15 31 34 35 34 35 17 32 17 32 17 19 17 19 16 20 16 20 21 36 21 36 15 20 15 20 22 37 22 37 22 38 22 38 21 39 21 39 20 39 20 39 -79.284 48.8011 164.4041 -26.5391 96.0019 -146.0414 83.7502 -153.7089 -35.7522 -166.9551 -44.4142 73.5426 -5.789 174.965 1.7097 -178.1182 88.7984 -148.5409 -33.9755 -74.4558 48.2049 162.7703 -171.9726 10.315 -7.7583 174.5293 173.1147 -7.6994 8.6923 -172.1219 173.6108 52.9908 -64.6053 49.8601 -70.76 171.644 -64.3406 175.0393 57.4433 -69.1624 170.1924 50.8067 54.0512 -66.5939 174.0204 168.9478 48.3027 -71.083 -67.6885 54.0768 173.1309 54.2248 175.9901 -64.9558 173.7317 -64.503 54.5511 2.9477 -177.2129 -179.1636 0.6759 176.8827 -2.5277 -0.6744 179.9152 1.8988 -177.6793 -177.1829 3.2391 179.4943 -0.4161 -0.3151 179.7744 0.3588 -179.7121 179.7868 -0.2842 -0.0105 179.9352 -179.9409 0.0047 -179.9428 0.1998 -0.0126 -179.8701 -0.0087 -179.9534 179.9042 -0.0405 -0.0087 179.9523 179.9363 -0.1028 0.024 -179.9267 179.8784 -0.0723 0.0199 179.966 -179.9403 0.0059 -0.0278 -179.975 179.9239 -0.0234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 234 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 39 39 39 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= 15225 NPrTT= 75977 LenC2= 12726 LenP2D= 39284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.03D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00376 0.00434 0.00500 0.00703 0.00818 0.01137 0.01375 0.01584 0.01684 0.01723 0.01761 0.01785 0.01882 0.01944 0.01949 0.02067 0.02071 0.02101 0.02118 0.02164 0.02184 0.02230 0.02271 0.03012 0.03089 0.03693 0.03889 0.04410 0.04746 0.05332 0.05395 0.05454 0.05857 0.06460 0.07558 0.08627 0.09313 0.11001 0.12620 0.12742 0.13486 0.15272 0.15603 0.15921 0.15990 0.15997 0.16000 0.16000 0.16000 0.16003 0.16011 0.16020 0.16176 0.16625 0.17574 0.18820 0.19978 0.21869 0.22001 0.22504 0.23248 0.23954 0.24041 0.24570 0.24795 0.24982 0.25014 0.25109 0.25305 0.25736 0.28126 0.28688 0.28979 0.30165 0.31440 0.31785 0.32072 0.32112 0.32376 0.32578 0.33472 0.33604 0.33687 0.33897 0.34811 0.34868 0.34893 0.35018 0.35043 0.35203 0.35336 0.35451 0.35966 0.36325 0.38469 0.38548 0.39059 0.40418 0.41212 0.41541 0.42201 0.43295 0.48246 0.48517 0.49863 0.51585 0.53874 0.59952 0.66742 1.01546 RFO step: Lambda=-1.01047418D-06. 1 2 3 0.00151760 0.00000468 0.00000000 0.00000440 0.00000029 0.00000029 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 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 D98 D99 D100 D101 D102 D103 D104 D105 3.06419 3.54086 3.05564 3.81261 3.49331 3.44440 1.88987 2.77359 2.66026 2.67998 2.93001 2.88312 2.08998 2.09675 2.08418 2.08827 2.88212 2.08655 2.72220 2.64126 2.57168 2.61810 2.08500 2.08451 2.09055 2.71247 2.06968 2.74254 2.70903 2.71847 2.06947 2.70552 2.06255 2.06776 2.64273 2.07298 2.64312 2.07230 2.70156 2.07037 2.06977 1.89345 2.06857 1.95995 1.90662 1.62108 1.95937 1.57631 1.89144 2.14072 2.10589 2.03532 2.00243 1.91136 1.90130 1.92603 1.85533 1.86132 1.94708 1.89570 1.89928 1.92857 1.92787 1.86300 1.86760 1.84925 1.71183 2.03427 1.98428 1.97691 1.96881 2.22374 2.09060 1.90346 2.14907 2.23066 1.93860 2.21825 2.12634 1.95150 1.95194 1.88949 1.89561 1.88757 1.88557 2.09299 2.11703 2.07315 2.09051 2.12305 2.06962 2.08567 2.11439 2.08312 2.08022 2.08024 2.12272 2.09555 2.13877 2.04876 2.11171 2.07555 2.09592 2.11008 2.07462 2.09848 2.10012 2.09569 2.08738 2.09459 2.09840 2.09019 -1.19018 1.08812 3.09165 -0.26352 1.91824 -2.32113 1.67960 -2.42182 -0.37801 -2.64607 -0.46431 1.57950 -0.04867 3.09266 0.01925 -3.12371 1.57359 -2.57972 -0.55784 -1.51234 0.61755 2.63942 3.13738 0.00573 -0.05778 3.09376 -3.12372 0.01815 0.07029 -3.07102 -3.06901 1.10336 -0.95414 1.03749 -1.07333 -3.13082 -0.99212 -3.10294 1.12275 -1.21328 3.00506 0.65668 0.95567 -1.10918 2.82562 2.96745 0.90260 -1.44579 -1.28379 0.84644 2.92181 0.79102 2.92124 -1.28657 -3.14053 -1.01031 1.06507 0.01585 -3.12446 -3.13485 0.00803 3.12150 -0.01504 -0.00953 3.13712 0.02183 -3.10392 -3.12007 0.03737 3.14079 -0.00132 -0.00231 3.13876 0.00562 -3.13799 -3.14090 -0.00132 0.00004 3.13984 -3.13959 0.00020 -3.14004 0.00462 -0.00045 -3.13897 -0.00166 -3.14141 3.14045 0.00070 0.00014 3.14114 3.13989 -0.00229 0.00035 -3.14005 3.13884 -0.00156 -0.00024 3.14069 -3.14124 -0.00031 0.00000 -3.14093 3.14041 -0.00053 0.00050 -0.00014 0.00035 -0.00032 -0.00002 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00001 -0.00005 0.00007 0.00002 0.00000 0.00005 0.00004 0.00001 0.00001 0.00005 0.00001 -0.00004 0.00005 0.00005 0.00001 0.00004 0.00004 0.00005 0.00002 0.00002 0.00003 0.00002 0.00006 0.00002 0.00002 0.00002 0.00007 -0.00002 0.00003 -0.00004 -0.00008 -0.00001 -0.00008 0.00004 -0.00005 0.00001 0.00005 -0.00004 0.00000 0.00000 -0.00002 0.00000 -0.00005 0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00008 0.00008 -0.00001 0.00002 0.00000 -0.00002 -0.00005 0.00002 0.00003 0.00002 0.00006 -0.00008 0.00003 0.00003 -0.00006 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00004 0.00000 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00013 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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-0.00022 -0.00026 -0.00004 -0.00008 0.00026 0.00037 0.00006 0.00017 0.00017 0.00014 -0.00009 -0.00012 -0.00001 -0.00004 0.00004 0.00001 0.00001 0.00000 -0.00010 -0.00010 -0.00005 -0.00008 -0.00005 -0.00007 0.00006 0.00006 0.00006 0.00006 0.00003 0.00005 0.00005 0.00008 0.00003 0.00005 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00004 -0.00003 -0.00005 -0.00003 0.00074 -0.00135 0.00042 -0.00217 0.00013 0.00023 -0.00006 0.00007 -0.00007 -0.00009 -0.00003 0.00018 0.00001 -0.00002 0.00000 0.00000 0.00020 0.00006 -0.00003 0.00002 -0.00003 -0.00005 -0.00001 0.00001 -0.00006 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00005 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00054 0.00027 0.00054 0.00011 0.00018 -0.00062 -0.00005 -0.00005 0.00012 -0.00018 0.00003 0.00035 -0.00009 -0.00009 -0.00008 -0.00008 -0.00003 -0.00006 -0.00024 0.00019 0.00002 0.00013 -0.00005 0.00019 0.00037 0.00049 -0.00043 -0.00022 -0.00013 0.00008 0.00001 -0.00009 0.00000 -0.00017 0.00017 -0.00007 -0.00009 0.00016 -0.00010 -0.00002 0.00007 0.00003 0.00009 -0.00007 -0.00003 0.00004 -0.00001 0.00008 -0.00005 -0.00003 -0.00008 -0.00001 0.00008 -0.00005 0.00000 0.00005 -0.00005 0.00002 0.00003 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00004 -0.00001 -0.00004 0.00006 -0.00002 -0.00005 0.00006 0.00890 0.00893 0.00836 0.00030 0.00011 0.00027 -0.00009 -0.00029 -0.00013 -0.00002 -0.00021 -0.00005 -0.00028 -0.00053 0.00024 0.00020 -0.00015 -0.00033 -0.00041 0.00061 0.00043 0.00035 0.00065 0.00062 -0.00008 -0.00011 -0.00045 -0.00019 0.00026 0.00052 -0.00088 -0.00054 -0.00058 -0.00096 -0.00063 -0.00066 -0.00082 -0.00048 -0.00052 0.00139 0.00105 0.00198 0.00147 0.00113 0.00206 0.00135 0.00101 0.00194 -0.00114 -0.00119 -0.00124 -0.00089 -0.00093 -0.00099 -0.00186 -0.00190 -0.00196 -0.00015 -0.00011 -0.00012 -0.00008 0.00012 0.00015 0.00009 0.00012 0.00004 0.00015 -0.00026 -0.00015 0.00007 0.00010 0.00002 0.00005 -0.00005 -0.00005 -0.00007 -0.00007 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 3.06492 3.53951 3.05607 3.81044 3.49345 3.44463 1.88982 2.77366 2.66020 2.67989 2.92998 2.88330 2.08999 2.09673 2.08418 2.08827 2.88232 2.08661 2.72217 2.64128 2.57165 2.61805 2.08499 2.08452 2.09049 2.71247 2.06967 2.74255 2.70902 2.71850 2.06945 2.70547 2.06254 2.06777 2.64273 2.07298 2.64313 2.07230 2.70153 2.07036 2.06976 1.89291 2.06884 1.96048 1.90673 1.62127 1.95875 1.57626 1.89138 2.14084 2.10571 2.03535 2.00278 1.91127 1.90121 1.92595 1.85525 1.86129 1.94702 1.89546 1.89947 1.92859 1.92800 1.86295 1.86780 1.84962 1.71232 2.03384 1.98407 1.97677 1.96889 2.22375 2.09051 1.90346 2.14890 2.23083 1.93852 2.21816 2.12650 1.95141 1.95192 1.88956 1.89563 1.88767 1.88549 2.09297 2.11706 2.07314 2.09059 2.12300 2.06959 2.08559 2.11438 2.08321 2.08017 2.08024 2.12277 2.09550 2.13879 2.04879 2.11174 2.07556 2.09588 2.11011 2.07463 2.09844 2.10011 2.09565 2.08743 2.09458 2.09835 2.09026 -1.18128 1.09705 3.10001 -0.26322 1.91835 -2.32086 1.67950 -2.42211 -0.37814 -2.64610 -0.46452 1.57945 -0.04895 3.09214 0.01949 -3.12352 1.57344 -2.58005 -0.55825 -1.51173 0.61797 2.63977 3.13803 0.00636 -0.05786 3.09365 -3.12417 0.01796 0.07056 -3.07050 -3.06989 1.10282 -0.95472 1.03653 -1.07395 -3.13149 -0.99294 -3.10342 1.12223 -1.21189 3.00611 0.65866 0.95714 -1.10805 2.82768 2.96879 0.90361 -1.44385 -1.28493 0.84525 2.92057 0.79013 2.92031 -1.28756 3.14079 -1.01221 1.06311 0.01570 -3.12456 -3.13497 0.00796 3.12162 -0.01489 -0.00944 3.13724 0.02187 -3.10377 -3.12032 0.03722 3.14086 -0.00123 -0.00228 3.13881 0.00558 -3.13803 -3.14097 -0.00140 0.00003 3.13982 -3.13960 0.00019 -3.14002 0.00463 -0.00042 -3.13895 -0.00164 -3.14138 3.14044 0.00070 0.00013 3.14116 3.13987 -0.00229 0.00034 -3.14006 3.13883 -0.00157 -0.00022 3.14069 -3.14124 -0.00033 -0.00002 -3.14093 3.14040 -0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000497 0.000054 0.009720 0.001518 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.472434e-06 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 R37 R38 R39 R40 R41 1 1 1 1 2 2 4 6 6 6 7 7 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 3 4 5 9 11 12 33 8 10 11 8 9 23 24 25 26 13 27 12 14 18 16 28 29 30 15 31 17 19 17 32 20 34 35 21 36 22 37 22 38 39 1.6215 1.8737 1.617 2.0175 1.8486 1.8227 1.0001 1.4677 1.4078 1.4182 1.5505 1.5257 1.106 1.1096 1.1029 1.1051 1.5252 1.1042 1.4405 1.3977 1.3609 1.3854 1.1033 1.1031 1.1063 1.4354 1.0952 1.4513 1.4336 1.4386 1.0951 1.4317 1.0915 1.0942 1.3985 1.097 1.3987 1.0966 1.4296 1.0956 1.0953 -DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 3 4 4 5 11 1 8 8 10 8 8 8 9 9 23 6 6 6 7 7 25 1 1 1 7 7 13 6 6 12 2 2 6 2 2 10 9 9 9 28 28 29 10 10 15 14 14 17 12 12 17 15 15 16 11 11 34 15 15 21 17 17 22 19 19 22 20 20 21 1 1 1 1 1 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 5 9 5 9 9 12 33 10 11 11 9 23 24 23 24 24 7 25 26 25 26 26 7 13 27 13 27 27 12 14 14 6 18 18 10 16 16 28 29 30 29 30 30 15 31 31 17 19 19 17 32 32 16 20 20 34 35 35 21 36 36 22 37 37 22 38 38 21 39 39 108.4867 118.5203 112.2966 109.2414 92.8811 112.2636 90.316 108.3712 122.6541 120.6587 116.6153 114.731 109.5131 108.9366 110.3533 106.3024 106.646 111.5596 108.6157 108.8205 110.4989 110.4586 106.7419 107.0058 105.9544 98.0804 116.5549 113.6911 113.2684 112.8046 127.4107 119.7823 109.06 123.1327 127.8073 111.0734 127.0961 121.8305 111.8129 111.838 108.2598 108.6102 108.15 108.0349 119.9198 121.2967 118.7829 119.7776 121.6416 118.5808 119.5001 121.1457 119.3542 119.1878 119.189 121.6232 120.0663 122.5425 117.3852 120.9922 118.9202 120.0873 120.8988 118.8672 120.234 120.3279 120.0741 119.5979 120.0113 120.2295 119.7592 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 D98 D99 D100 D101 D102 D103 D104 3 5 9 3 3 3 4 4 4 5 5 5 12 12 11 11 10 10 10 11 11 11 8 8 11 11 8 8 10 10 9 9 9 23 23 23 24 24 24 8 8 8 23 23 23 24 24 24 1 1 1 7 7 7 27 27 27 6 6 14 14 6 6 12 12 2 2 6 6 2 2 10 10 10 10 31 31 14 14 19 19 14 14 17 17 12 12 32 32 15 15 16 16 15 15 36 36 17 17 37 37 19 19 38 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 4 4 4 9 9 9 9 9 9 9 9 9 11 11 12 12 8 8 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 18 18 18 18 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 33 33 33 7 13 27 7 13 27 7 13 27 6 18 10 16 7 25 26 7 25 26 12 14 12 14 2 18 2 18 6 25 26 6 25 26 6 25 26 1 13 27 1 13 27 1 13 27 28 29 30 28 29 30 28 29 30 2 16 2 16 15 31 15 31 34 35 34 35 17 32 17 32 17 19 17 19 16 20 16 20 21 36 21 36 15 20 15 20 22 37 22 37 22 38 22 38 21 39 21 39 20 39 20 -68.1921 62.3446 177.1387 -15.0985 109.9073 -132.9909 96.2339 -138.7602 -21.6585 -151.6089 -26.603 90.4987 -2.7888 177.1964 1.103 -178.9756 90.1598 -147.8069 -31.9618 -86.6506 35.3827 151.2278 179.7585 0.3284 -3.3103 177.2596 -178.9761 1.0396 4.0275 -175.9568 -175.8413 63.2177 -54.6682 59.444 -61.497 -179.3829 -56.8442 -177.7852 64.3289 -69.5157 172.1775 37.6248 54.7556 -63.5512 161.896 170.0221 51.7153 -82.8375 -73.5555 48.4975 167.4076 45.322 167.375 -73.7149 180.0606 -57.8864 61.0237 0.908 -179.0182 -179.6136 0.4602 178.8488 -0.8616 -0.5459 179.7437 1.251 -177.8413 -178.7667 2.141 179.9542 -0.0757 -0.1321 179.8379 0.3222 -179.7934 -179.9601 -0.0757 0.0024 179.8995 -179.8855 0.0116 -179.9113 0.2645 -0.0256 -179.8497 -0.095 -179.9895 179.9344 0.0399 0.0079 179.974 179.9024 -0.1315 0.02 -179.9117 179.8421 -0.0896 -0.014 179.948 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 318.3060999999998 AuxInfo=1/0/N:13,18,21,22,19,20,7,8,14,16,9,11,15,17,10,12,6,4,3,5,2,1/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:39SSO1OO1NCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6s7;s1s7;s6;s2s6;s2s10;s9;s10;s14;s12;s15s16;s11;s15;s17;s19;s20s21;s7;s7;s8;s8;s9;s13;s13;s13;s14;s16;s4;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.606851 0.000000 1.436382 5.887741 0.000000 1.696427 6.620344 2.498295 0.000000 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74095 1.22751 0.97512 1.00671 1.17599 0.32805 1.80072 1.80076 1.79745 0.20766 0.20787 0.20884 0.75886 0.75958 0.71288 0.34272 0.36695 0.38436 0.74103 1.22736 0.97787 1.00624 1.08343 0.87148 1.79144 1.80156 1.80455 0.21122 0.20994 0.20939 0.62054 0.74600 0.78534 0.31831 0.61918 0.72266 1.13252 0.85904 0.95764 1.01938 1.24659 1.07164 1.09927 0.44732 0.34783 0.34679 1.13231 0.85952 0.93480 0.93447 1.18470 1.20865 1.07409 0.48044 0.46046 0.36845 1.13253 0.85902 0.95968 1.01659 1.01969 1.21049 1.18397 0.28899 0.44226 0.42878 1.15913 0.83107 0.81128 0.75722 0.97043 1.04426 1.07632 0.14252 0.20666 0.26141 1.17425 0.81419 0.72099 0.63326 0.85484 0.91562 0.90399 0.08846 0.15478 0.13377 1.17430 0.81419 0.72744 0.69506 0.84094 0.91815 0.87796 0.09758 0.20647 0.11228 1.17422 0.81398 0.71905 0.68096 0.86595 0.85222 0.95361 0.07177 0.04985 0.20329 1.17433 0.81391 0.76510 0.24708 0.82317 0.89480 0.88004 -0.03661 -0.17770 -0.08494 1.17440 0.81414 0.76722 0.37070 0.92167 0.84800 0.81800 -0.06600 0.10677 0.08695 1.17426 0.81381 0.73660 0.71417 0.94976 0.84336 0.85676 0.13161 0.09781 0.17750 1.17417 0.81432 0.71995 0.70577 0.93644 0.87917 0.91825 0.20968 0.14963 0.18125 1.17422 0.81398 0.73859 0.56041 0.91319 0.88425 0.87237 0.17739 0.22195 0.24788 1.17432 0.81379 0.75449 0.43302 0.90470 0.87031 0.84670 -0.16671 -0.01840 -0.03202 1.17427 0.81399 0.74342 0.55420 0.91573 0.87243 0.86446 0.18269 0.17918 0.19899 1.17431 0.81384 0.75463 0.42720 0.91448 0.86487 0.84678 -0.12480 -0.01749 -0.03775 1.17417 0.81434 0.72898 0.60524 0.92249 0.89109 0.89299 0.13193 0.25799 0.30922 1.17433 0.81400 0.75196 0.52967 0.92701 0.86087 0.84746 0.14487 0.16721 0.21933 1.17434 0.81399 0.75291 0.53151 0.90572 0.87453 0.85239 0.12099 0.17733 0.22431 1.17437 0.81412 0.75359 0.52110 0.91379 0.87156 0.83905 0.01126 0.18949 0.16077 1.17437 0.81413 0.75298 0.52011 0.92483 0.86552 0.83689 0.16072 0.09003 0.11249 0.50217 0.21088 0.50745 0.24736 0.50174 0.19940 0.51090 0.26985 0.49536 0.19158 0.50880 0.24892 0.50549 0.22402 0.50747 0.25146 0.52021 0.23680 0.51593 0.23182 0.47610 0.12114 0.51453 0.24722 0.50747 0.20683 0.52103 0.24026 0.51989 0.23671 0.51948 0.25151 0.51966 0.24895 -0.2922 -3.1014 1.6248 3.5134 -156.5825 -143.0357 -141.1298 -2.8660 6.8679 0.4334 -9.6665 3.8803 5.7862 -2.8660 6.8679 0.4334 -279.9285 -184.8608 -41.4570 -5.4446 -76.7508 -38.1347 -1.8435 -45.0246 -0.0041 44.5622 -11123.5167 -2346.0349 -1102.6903 -463.9303 -394.9925 -530.2057 321.0851 -391.1555 390.8161 -1969.9421 -1828.2527 -511.3573 189.8156 -140.5494 -109.6984 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 0 0 0 0 318.3060999999998 AuxInfo=1/0/N:13,18,21,22,19,20,7,8,14,16,9,11,15,17,10,12,6,4,3,5,2,1/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:39SSO1OO1NCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6s7;s1s7;s6;s2s6;s2s10;s9;s10;s14;s12;s15s16;s11;s15;s17;s19;s20s21;s7;s7;s8;s8;s9;s13;s13;s13;s14;s16;s4;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.932263 0.000000 1.621498 6.079717 0.000000 1.873742 7.169419 2.840235 0.000000 1.616977 8.478431 2.783460 2.849991 0.000000 4.682452 2.672214 4.303242 4.758957 6.256358 0.000000 2.863340 4.862440 3.103680 3.573046 4.203967 2.496142 0.000000 3.383178 4.090552 3.368994 3.370921 4.946269 1.467720 1.550494 0.000000 2.017547 6.346800 3.030205 2.821602 3.026069 3.872912 1.525681 2.590567 0.000000 5.860453 2.699171 5.654782 5.817253 7.388490 1.407751 3.364112 2.523024 4.707161 0.000000 5.102992 1.848581 4.264280 5.392757 6.659965 1.418184 3.314101 2.507639 4.709872 2.404541 0.000000 7.029038 1.822698 6.577484 7.071342 8.575555 2.372524 4.556538 3.765499 5.997250 1.440528 2.603199 0.000000 2.843973 7.375508 3.900490 4.023073 3.124791 5.083217 2.595049 3.976045 1.525150 5.784406 5.843189 7.004294 0.000000 6.238665 4.034296 6.377977 6.025886 7.665555 2.515164 3.707909 3.051407 4.783065 1.397695 3.743943 2.455368 5.757187 0.000000 7.655260 4.638719 7.798512 7.409287 9.050578 3.793939 5.066055 4.482766 6.114820 2.452594 4.839686 2.829194 6.958220 1.435379 0.000000 8.285671 2.878870 7.926486 8.261177 9.807883 3.674975 5.697498 4.975902 7.089634 2.469764 3.980480 1.385440 8.007789 2.865707 2.492379 0.000000 8.586410 4.185479 8.491794 8.433892 10.047067 4.251090 5.931927 5.288048 7.162934 2.853706 4.939701 2.439613 8.009570 2.497133 1.451288 1.438553 0.000000 4.653569 2.831835 3.465374 5.146174 6.124617 2.495879 3.591254 3.006755 4.776656 3.708360 1.360877 3.942451 5.865247 4.983049 6.159163 5.305396 6.299301 0.000000 8.367312 6.071839 8.740566 8.008280 9.645702 5.016034 5.886427 5.435660 6.689013 3.772898 6.177060 4.262255 7.400334 2.504863 1.433555 3.792347 2.480308 7.460714 0.000000 9.972994 5.384435 9.917029 9.785696 11.406608 5.682525 7.293387 6.697680 8.477450 4.285053 6.324010 3.758407 9.243712 3.797623 2.486496 2.505793 1.431700 7.679548 2.835339 0.000000 9.758991 6.919454 10.100353 9.397770 11.030465 6.245317 7.230952 6.787605 8.059044 4.917407 7.297937 5.103050 8.701842 3.782735 2.464836 4.287384 2.848954 8.622982 1.398471 2.449553 0.000000 10.494095 6.628698 10.636173 10.212835 11.849268 6.529104 7.852899 7.336439 8.868867 5.127020 7.363454 4.901842 9.551120 4.293814 2.858519 3.783621 2.462261 8.721591 2.453268 1.398681 1.429602 0.000000 2.956465 4.648679 2.715639 4.073506 4.228026 2.747928 1.105968 2.184665 2.173619 3.771818 3.086076 4.713863 2.897517 4.400918 5.711571 5.928340 6.377034 3.070365 6.662467 7.747854 7.956086 8.439222 0.000000 3.846407 4.924346 4.178120 4.500197 5.032287 2.720255 1.109551 2.179844 2.123482 3.130047 3.692412 4.305885 2.745940 3.211430 4.425868 5.263891 5.332397 4.250327 5.153386 6.617837 6.451894 7.095523 1.776882 0.000000 2.946917 4.391220 2.688963 2.778553 4.560375 2.098586 2.195017 1.102900 2.885830 3.353664 2.639726 4.429179 4.345902 4.021720 5.433595 5.714337 6.158220 2.689826 6.407455 7.575578 7.750659 8.266997 2.538576 3.100114 0.000000 3.806382 4.725585 4.142578 3.328077 5.278671 2.102821 2.196128 1.105067 2.821984 2.659186 3.362817 4.040755 4.225164 2.708853 4.099773 5.070058 5.113354 4.005689 4.848736 6.458248 6.227698 6.927329 3.104124 2.550955 1.771928 0.000000 2.432265 6.774266 3.668132 2.456299 3.349799 4.146713 2.213733 2.757526 1.104155 4.841091 5.172867 6.231215 2.208107 4.686135 5.982101 7.247120 7.162705 5.364705 6.394835 8.435556 7.775381 8.703227 3.103531 2.662694 3.042024 2.551755 0.000000 3.144165 7.225260 3.810448 4.659296 3.377415 5.211044 2.792054 4.298040 2.189513 5.974522 5.747375 7.047257 1.103333 6.133595 7.319486 8.082391 8.225486 5.647466 7.887331 9.468484 9.154454 9.883074 2.667148 2.936532 4.635348 4.782165 3.127192 0.000000 2.894705 8.359328 4.195010 4.014703 2.609939 6.004945 3.534060 4.777581 2.189629 6.761353 6.749247 8.020992 1.103076 6.691846 7.900798 9.041132 9.010660 6.657074 8.259972 10.238529 9.566429 10.488294 3.825918 3.800755 4.985843 4.937554 2.568625 1.791903 0.000000 3.838173 7.565668 4.887341 4.755190 4.157842 5.283862 2.946891 4.296985 2.146444 5.725246 6.198963 6.952621 1.106269 5.470307 6.524473 7.804224 7.635153 6.437946 6.802199 8.772201 8.042565 8.954359 3.424373 2.674623 4.886724 4.377460 2.535107 1.789305 1.787794 0.000000 5.660875 4.873726 6.060412 5.345643 6.997141 2.827802 3.319890 2.798153 4.103912 2.177954 4.214872 3.460210 5.072725 1.095229 2.184883 3.960859 3.482467 5.296231 2.727244 4.668568 4.120424 4.923083 4.217511 2.839183 3.785198 2.171852 3.833248 5.610449 5.923940 4.741133 0.000000 9.184579 3.094639 8.696999 9.208496 10.716419 4.537614 6.629550 5.916459 8.066382 3.467468 4.569971 2.165223 8.960958 3.960824 3.483448 1.095118 2.193912 5.810197 4.670593 2.738883 4.926527 4.132025 6.746312 6.220292 6.579889 6.088185 8.278815 8.958051 10.010123 8.779449 5.055968 0.000000 2.385846 7.728208 3.080254 1.000078 3.048712 5.473117 4.462418 4.170946 3.745244 6.594060 5.947400 7.779605 4.853365 6.883923 8.264437 9.000173 9.240778 5.536773 8.891459 10.599417 10.271714 11.060439 4.835152 5.440521 3.402336 4.175521 3.437516 5.416282 4.724567 5.655402 6.247830 9.909405 0.000000 5.511591 2.979948 4.149658 6.070214 6.893423 3.460646 4.618032 4.095818 5.785507 4.527398 2.128750 4.465886 6.790354 5.871125 6.942560 5.750790 6.896705 1.091456 8.298400 8.216632 9.387835 9.353785 3.975876 5.236795 3.736503 5.080280 6.420496 6.463412 7.565046 7.392663 6.285933 6.073042 6.358218 0.000000 3.659855 3.855106 2.387952 4.259199 5.093904 2.826044 3.177177 2.765605 4.096668 4.198321 2.156690 4.728799 5.195214 5.312545 6.615659 6.113120 6.962021 1.094209 7.816238 8.377140 9.065604 9.316989 2.636641 4.051380 2.190041 3.784837 4.708258 5.009287 5.873469 5.902683 5.406136 6.723837 4.600496 1.867414 0.000000 7.936060 6.652842 8.501354 7.499725 9.114100 5.171630 5.641759 5.288438 6.213208 4.119974 6.464982 4.905744 6.874357 2.729638 2.186183 4.673933 3.472784 7.664170 1.096974 3.932308 2.167304 3.449123 6.534424 4.923318 6.251728 4.561464 5.790725 7.480805 7.644021 6.225512 2.492335 5.628571 8.398208 8.587751 7.870279 0.000000 10.729523 5.498107 10.540598 10.595607 12.194996 6.271662 8.040467 7.420554 9.308094 4.924397 6.706917 4.105434 10.079514 4.676697 3.476223 2.728263 2.183638 8.032988 3.931949 1.096613 3.447163 2.168759 8.387973 7.399459 8.245288 7.282512 9.335379 10.224828 11.102488 9.649245 5.625566 2.502814 11.379503 8.441500 8.829457 5.028919 0.000000 10.393400 7.994365 10.863450 9.971760 11.584051 7.173405 7.957046 7.580976 8.641682 5.892937 8.291913 6.173837 9.201694 4.668257 3.457180 5.382963 3.944500 9.597336 2.166016 3.436932 1.095591 2.188896 8.743907 7.151134 8.546293 6.933945 8.274260 9.721645 10.000606 8.463337 4.821167 6.004410 10.851983 10.399150 9.979700 2.497429 4.346267 0.000000 11.583564 7.547237 11.727077 11.292631 12.927011 7.603569 8.932643 8.431161 9.938118 6.197978 8.391776 5.878856 10.578821 5.389065 3.953739 4.670631 3.455562 9.751346 3.440321 2.167601 2.190384 1.095274 9.505881 8.151992 9.357462 8.015609 9.763936 10.903196 11.510982 9.943064 6.000005 4.835739 12.137977 10.343554 10.377487 4.347147 2.502294 2.514372 0.000000 0.4335344 0.1157291 0.0967166 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= 254 254 255 256 257 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15225 NPrTT= 75977 LenC2= 12624 LenP2D= 38720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.27D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 256 257 257 257 257 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1694.12487938441 -1694.16382610618 -0.038946721770 -1694.69280500873 -0.528978902543 -1694.74142000864 -0.048614999908 -1694.87713129114 -0.135711282504 -1694.88191600946 -0.004784718318 -1694.88308248887 -0.001166479417 -1694.88342274079 -0.000340251912 -1694.88345097748 -0.000028236698 -1694.88345296419 -0.000001986704 -1694.88342790947 0.000025054716 -1694.88343468239 -0.000006772922 -1694.88343352589 0.000001156507 -1694.88343487168 -0.000001345792 -1694.88343491091 -0.000000039229 -1694.88343491212 -0.000000001211 -1694.88343491232 -0.000000000199 -1694.88343491236 -0.000000000039 -1694.88343491232 0.000000000041 -1694.88343491 19 1.690597319988e+03 -8.138943808574e+03 2.676943068053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240568 IEndB= 240568 NGot= 402653184 MDV= 402502427 LenX= 402502427 LenY= 402429086 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14973310e-01 -1.22019612e+00 6.39254502e-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 36 37 38 39 16 16 8 8 8 7 6 6 6 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 -0.092672297 -0.038965387 0.066486792 -0.006348110 0.030003378 -0.027141293 -0.015204385 0.136163790 -0.142853739 -0.046777995 0.002928371 0.039682707 0.180341181 -0.073246919 0.043015189 -0.000634000 -0.007236406 -0.004137590 -0.005884906 0.003761628 -0.009589942 -0.004215619 0.015639409 0.004236204 -0.051070756 -0.053672666 -0.001721958 0.008939326 0.010429732 -0.001065725 -0.015851788 -0.019484699 0.017356731 0.015290938 -0.009685712 0.014918222 0.010793715 -0.011920636 -0.005226855 -0.006578538 -0.005493089 0.001858572 0.008586394 -0.009375183 0.010844998 -0.017871416 -0.008551577 -0.000244456 -0.009477491 0.008388766 -0.010571256 0.035560210 0.014653931 -0.000965926 0.014131542 0.006278231 0.000286425 0.005474261 0.012125705 -0.008083676 -0.015545145 -0.008359733 0.000741270 -0.008351243 -0.012447183 0.007214957 0.000902387 -0.000271988 0.006040377 0.003339909 -0.000234089 0.004442260 -0.005710578 -0.008362535 -0.004545676 0.001516844 0.002988765 -0.004930002 0.009910887 0.011096192 -0.007322498 0.000804187 0.003508523 -0.003041536 0.001293290 0.000938557 0.001044837 -0.004483887 0.000640306 0.002137573 0.003654306 -0.003227920 0.004304243 -0.001660165 0.001642004 -0.002272692 0.017501827 0.014276684 0.009457964 -0.006199587 0.005463241 -0.008189057 0.001751896 -0.005291245 0.005592026 0.003224707 -0.002861439 0.003788707 -0.002833560 0.002177511 -0.003035797 -0.000810678 -0.003444372 0.002648395 -0.004835662 -0.000971945 -0.001158778 0.180341181 0.030927043 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1694.97595422144 -1694.97598308306 -0.000028861624 -1694.97596533572 0.000017747346 -1694.97598392761 -0.000018591897 -1694.97598484127 -0.000000913659 -1694.97598485207 -0.000000010801 -1694.97598486992 -0.000000017850 -1694.97598487230 -0.000000002373 -1694.97598487237 -0.000000000072 -1694.97598487236 0.000000000003 -1694.97598487233 0.000000000031 -1694.97598487 11 1.688472490204e+03 -8.017486965590e+03 2.617926343575e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240568 IEndB= 240568 NGot= 402653184 MDV= 402502427 LenX= 402502427 LenY= 402429086 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.317488 -88.112559 -18.814047 -18.796679 -18.795932 -14.058171 -9.996602 -9.975152 -9.965671 -9.960103 -9.949111 -9.941334 -9.931425 -9.923199 -9.920608 -9.917088 -9.913980 -9.907680 -9.907123 -9.906923 -9.905876 -9.882440 -7.908641 -7.714095 -5.928547 -5.927846 -5.924713 -5.736789 -5.732494 -5.723449 -1.009290 -0.929087 -0.915688 -0.909318 -0.802879 -0.788438 -0.764280 -0.743872 -0.711466 -0.696134 -0.689354 -0.657690 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0.364764 0.372093 0.376475 0.377278 0.382283 0.384986 0.394774 0.399270 0.400545 0.410513 0.413992 0.418006 0.425082 0.432490 0.435541 0.443690 0.452156 0.460479 0.466456 0.470367 0.494847 0.500208 0.508591 0.514549 0.519038 0.536344 0.545718 0.549745 0.556765 0.573765 0.579937 0.593058 0.599607 0.603124 0.607331 0.617751 0.630462 0.644693 0.660525 0.679632 0.696805 0.711632 0.725782 0.731910 0.745962 0.748787 0.762353 0.771672 0.788137 0.807070 0.819562 0.822242 0.832835 0.859440 0.870305 0.886028 0.904389 0.911934 0.922662 0.938770 0.940955 0.962112 0.971339 0.987718 0.997244 1.005929 1.017211 1.041617 1.051689 1.059462 1.062353 1.089339 1.095473 1.116599 1.136998 1.150967 1.160466 1.170028 1.182186 1.223446 1.236467 1.242510 1.250640 1.293701 1.299295 1.328910 1.364654 1.384920 1.401060 1.440196 1.462420 1.568215 1.595125 5.031527 5.056453 5.085482 5.099012 5.125298 5.228582 7.230752 7.535648 22.265741 22.397865 22.450728 22.465889 22.553537 22.565674 22.573154 22.595098 22.608052 22.630326 22.676170 22.684045 22.701136 22.754205 22.766641 22.792339 31.535919 41.345127 41.385790 41.434216 191.443253 191.812929 121.098188 121.095748 29.119553 29.118414 29.118575 22.045271 15.957144 15.957499 15.954351 15.957618 15.952876 15.956394 15.955915 15.953956 15.953859 15.953746 15.953333 15.955591 15.954163 15.954973 15.956026 15.955369 18.406776 18.392191 17.469161 17.474562 17.477624 17.453341 17.458852 17.472755 2.590678 2.774159 1.830610 2.870339 1.522366 1.485450 1.694652 1.688714 1.585630 1.634192 1.708117 2.338286 1.785435 1.787348 1.745966 1.609029 1.694610 1.600066 1.380914 1.544286 1.661449 1.571001 1.725078 1.317315 1.326667 1.326871 1.663666 1.914331 1.528201 1.335111 1.391770 1.450188 1.227231 1.459744 1.476187 1.327787 1.667014 1.578146 1.307934 1.280419 1.253741 1.179725 1.422312 1.182308 1.773335 1.590900 2.109749 1.551689 1.542028 1.923564 1.312510 2.344252 2.136304 2.463129 1.428905 1.183414 1.422274 1.525328 3.279773 2.822053 1.449861 1.555089 2.821456 2.033370 1.395555 2.383836 2.048288 1.892761 2.037101 1.726599 1.227785 1.368667 1.550737 1.223971 1.221544 1.327102 1.420103 1.435522 1.488561 1.277079 1.357812 1.185542 1.239394 1.413288 1.198184 1.353812 1.549059 1.312593 1.400412 1.568487 1.501146 1.220721 1.081359 1.404479 1.321188 1.269082 1.416173 1.388714 1.318848 1.660263 1.479352 1.438290 1.410024 1.644666 1.433262 1.530290 1.867202 1.563882 1.702866 1.606589 1.677281 1.612861 1.662260 1.684968 2.223486 1.749648 1.812770 1.758001 1.768484 1.886124 2.098393 1.571512 2.084139 1.724941 1.973944 1.897491 1.810975 1.947425 2.140230 2.357280 2.394093 2.259504 2.253320 2.033860 2.313216 1.933742 1.722929 2.204622 2.136257 2.254272 2.514410 2.502982 2.006252 2.123509 2.323489 2.034151 2.291759 2.249907 2.364056 2.552614 2.445416 2.411387 2.591349 2.758735 2.772932 2.670545 2.763678 2.763458 2.425172 2.397823 2.478065 2.502761 2.564124 2.470265 2.432779 2.744414 2.892737 2.595906 2.488658 2.541890 2.922938 3.043866 2.865251 3.022822 2.885224 2.866175 2.802375 2.842659 2.883600 2.856434 2.962733 2.992757 2.938629 2.996876 2.996040 2.720112 2.977895 2.735827 2.801503 2.869637 2.867686 2.737674 2.889722 2.674627 2.886953 2.864778 3.088220 2.993770 2.925958 2.872783 2.801113 3.452070 4.014016 3.090552 3.259572 3.298474 3.690380 2.905548 4.002206 4.572439 13.808069 13.876310 13.882571 13.839216 13.888218 13.872254 29.642633 29.846752 57.409485 57.397222 57.416197 57.406462 57.409149 57.410051 57.400775 57.386580 57.403449 57.378429 57.402176 57.401113 57.403553 57.399137 57.391836 57.379641 80.071432 105.860492 105.856268 105.853130 495.213023 495.401449 1.688472490204D+03 PT6877.200S Wed Oct 4 07:52:59 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S O O O N C C C 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 1.197026 0.252457 -0.528021 -0.637886 -0.541991 -0.260287 -0.394151 -0.464382 -0.384899 0.700810 0.158145 -0.495641 -0.688645 -0.604224 0.419807 -0.499368 0.383944 -0.728453 -0.436709 -0.428027 -0.249103 -0.252066 0.286954 0.245183 0.298863 0.219255 0.313060 0.242288 0.270493 0.241068 0.242990 0.252255 0.402766 0.238258 0.285707 0.238715 0.243397 0.229011 0.231399 0.00000 -14.05817 -9.99660 -9.97515 -9.96567 -9.96010 -9.94911 -9.94133 -9.93143 -9.92320 -9.92061 -9.91709 -9.91398 -9.90768 -9.90712 -9.90692 -9.90588 -9.88244 -7.90864 -7.71410 -5.92855 -5.92785 -5.92471 -5.73679 -5.73249 -5.72345 -1.00929 -0.92909 -0.91569 -0.90932 -0.80288 -0.78844 -0.76428 -0.74387 -0.71147 -0.69613 -0.68935 -0.65769 -0.65276 -0.63743 -0.62046 -0.56941 -0.55970 -0.55552 -0.54573 -0.51919 -0.49919 -0.48423 -0.47640 -0.46072 -0.45977 -0.45047 -0.42884 -0.42646 -0.41512 -0.41151 -0.39943 -0.39815 -0.39553 -0.39185 -0.38670 -0.37604 -0.37335 -0.37188 -0.36032 -0.35627 -0.35202 -0.34264 -0.33388 -0.33208 -0.31530 -0.30893 -0.29743 -0.29669 -0.28831 -0.28737 -0.27714 -0.26880 -0.26814 -0.25854 -0.24176 -0.23487 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74113 1.22723 0.97901 1.00473 1.17275 0.54226 1.79704 1.79748 1.79422 0.20877 0.20899 0.21050 0.70287 0.70575 0.64869 0.37500 0.39961 0.46343 0.74107 1.22730 0.97869 1.00596 1.08793 0.88382 1.79049 1.80004 1.80463 0.21164 0.21045 0.20973 0.60360 0.72230 0.78121 0.34694 0.62218 0.75732 1.13286 0.85890 0.98004 1.02091 1.24152 0.97511 1.04325 0.49275 0.36795 0.40384 1.13263 0.85925 0.96130 0.95834 1.15429 1.19410 0.99543 0.48393 0.46803 0.37808 1.13289 0.85885 0.98417 1.01804 0.90240 1.16420 1.18673 0.31940 0.46340 0.48040 1.15909 0.83112 0.81081 0.74077 0.97601 1.04309 1.08647 0.14042 0.19602 0.26631 1.17426 0.81421 0.72519 0.62726 0.87017 0.90402 0.90333 0.10803 0.15203 0.13700 1.17427 0.81420 0.73002 0.68261 0.84423 0.92637 0.87779 0.10583 0.18226 0.12417 1.17457 0.81386 0.73464 0.70656 0.78710 0.78377 0.95633 0.08031 0.07979 0.16915 1.17434 0.81395 0.76448 0.25445 0.82255 0.89738 0.87417 -0.05254 -0.19624 -0.06713 1.17449 0.81416 0.76577 0.39526 0.89903 0.82953 0.81421 -0.05195 0.08680 0.12852 1.17435 0.81384 0.73262 0.74816 0.93913 0.82295 0.83857 0.15097 0.08791 0.17126 1.17419 0.81434 0.72231 0.71562 0.93127 0.86975 0.92806 0.19854 0.13620 0.19223 1.17425 0.81400 0.73728 0.57408 0.91258 0.87754 0.86261 0.16937 0.22138 0.25264 1.17435 0.81382 0.75394 0.44989 0.90124 0.87056 0.83246 -0.19065 -0.04030 0.00035 1.17431 0.81400 0.74432 0.57175 0.91169 0.87198 0.84978 0.19792 0.17313 0.20267 1.17434 0.81386 0.75406 0.44364 0.91148 0.86429 0.83402 -0.15046 -0.03015 -0.00300 1.17423 0.81437 0.73121 0.61742 0.90592 0.89010 0.87754 0.12265 0.26222 0.30445 1.17436 0.81403 0.75061 0.54983 0.92179 0.86185 0.83398 0.15143 0.15833 0.22016 1.17438 0.81402 0.75201 0.55140 0.90492 0.87282 0.83642 0.11638 0.17591 0.22776 1.17441 0.81414 0.75387 0.53193 0.90616 0.87309 0.82555 0.00529 0.18399 0.17727 1.17440 0.81416 0.75297 0.53119 0.92305 0.86243 0.82235 0.14986 0.08634 0.13204 0.50489 0.20258 0.50534 0.24375 0.50934 0.20487 0.51345 0.25372 0.50659 0.18086 0.50652 0.25022 0.50285 0.22383 0.50283 0.26147 0.51577 0.24700 0.51349 0.23738 0.47316 0.14349 0.50955 0.26008 0.50447 0.21511 0.51695 0.24900 0.51642 0.24302 0.51631 0.25729 0.51609 0.25566 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 36 37 38 39 S S O O O N C C C 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 1.020543 0.214700 -0.517136 -0.585369 -0.510486 -0.250101 -0.415498 -0.461750 -0.286071 0.714591 0.144182 -0.479761 -0.682522 -0.595716 0.434335 -0.511556 0.387923 -0.700110 -0.436374 -0.426011 -0.245698 -0.248772 0.292532 0.250916 0.285783 0.232826 0.312550 0.243259 0.273321 0.235706 0.237236 0.249131 0.383347 0.230367 0.280419 0.234050 0.240556 0.226402 0.228258 0.00000 -4.70109484e-01 -1.35551265e+00 5.41912722e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1949 -3.4454 1.3774 3.8982 -160.4148 -143.5521 -143.1459 -4.3473 5.9577 0.0147 -11.3772 5.4855 5.8917 -4.3473 5.9577 0.0147 -328.0173 -198.6302 -41.8816 -13.6469 -83.5164 -35.1257 0.8713 -44.7526 -0.4060 44.9184 -11521.1532 -2563.9257 -1213.4581 -450.9908 -453.9770 -521.5652 352.4525 -468.9120 459.3514 -2072.0370 -1869.0335 -559.1076 201.8257 -173.4235 -90.3850 0 -1694.9759849 3.177E-9 9.583E-5 -8.4586774,4.0783573,4.3803201,-3.2321155,4.4293853,0.0109527 C01 [X(C16H17N1O3S2)] -0.4701095 -1.3555127 0.5419127 @ -0.000489756 -0.000275992 0.000340992 -0.000000896 -0.000042337 0.000029531 -0.000086565 0.000394373 -0.000295929 0.000045533 -0.000136029 -0.000053654 0.000280812 -0.000215638 0.000038730 0.000007760 -0.000067834 -0.000098936 0.000006014 0.000008942 0.000059616 0.000041009 0.000052631 0.000076023 0.000276318 0.000120181 0.000010403 -0.000006781 -0.000043500 0.000086157 -0.000067985 0.000069040 0.000001508 0.000045698 0.000152942 -0.000091155 -0.000030773 0.000011290 0.000063853 0.000055376 -0.000012689 -0.000001616 -0.000060135 0.000044554 -0.000059192 0.000005644 -0.000007523 0.000001276 0.000033894 -0.000047426 0.000054408 -0.000062558 -0.000076137 0.000022437 -0.000012065 -0.000026041 0.000013119 -0.000015534 -0.000004430 -0.000001671 0.000027882 -0.000032857 0.000032665 -0.000033878 0.000013671 -0.000023342 -0.000020364 0.000014335 -0.000002805 0.000008894 0.000011721 -0.000002863 -0.000016767 -0.000015294 -0.000018859 0.000004071 0.000024200 -0.000016775 0.000016984 0.000034746 -0.000042109 0.000013989 -0.000017544 -0.000043602 0.000009990 -0.000008414 -0.000008861 -0.000006153 -0.000003877 -0.000022732 0.000003888 -0.000004643 0.000018723 -0.000019852 -0.000001888 0.000001373 -0.000025067 0.000061820 -0.000074182 0.000030353 0.000040418 -0.000016571 0.000045485 0.000005565 0.000011959 0.000023732 -0.000004919 0.000011475 -0.000005832 0.000012106 -0.000010984 -0.000008541 -0.000014522 0.000007446 -0.000013820 -0.000013001 0.000004145 318.3060999999998 AuxInfo=1/0/N:13,18,21,22,19,20,7,8,14,16,9,11,15,17,10,12,6,4,3,5,2,1/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:39SSO1OO1NCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6s7;s1s7;s6;s2s6;s2s10;s9;s10;s14;s12;s15s16;s11;s15;s17;s19;s20s21;s7;s7;s8;s8;s9;s13;s13;s13;s14;s16;s4;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000113078 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H17NO3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.3060999999998 0 1 AuxInfo=1/0/N:13,18,21,22,19,20,7,8,14,16,9,11,15,17,10,12,6,4,3,5,2,1/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:39SSO1OO1NCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6s7;s1s7;s6;s2s6;s2s10;s9;s10;s14;s12;s15s16;s11;s15;s17;s19;s20s21;s7;s7;s8;s8;s9;s13;s13;s13;s14;s16;s4;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24595.inp" -scrdir="/scratch/" chk=000113078-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 000113078 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 32 32 16 16 16 14 12 12 12 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 31.9720718 31.9720718 15.9949146 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 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000455 0.000108 0.103799 0.027619 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.812563e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2016.1122062902 270 620 270 88 88 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 39 39 39 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 0 0 0 0 318.3060999999998 AuxInfo=1/0/N:13,18,21,22,19,20,7,8,14,16,9,11,15,17,10,12,6,4,3,5,2,1/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:39SSO1OO1NCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6s7;s1s7;s6;s2s6;s2s10;s9;s10;s14;s12;s15s16;s11;s15;s17;s19;s20s21;s7;s7;s8;s8;s9;s13;s13;s13;s14;s16;s4;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.932263 0.000000 1.621497 6.079717 0.000000 1.873742 7.169418 2.840234 0.000000 1.616977 8.478431 2.783460 2.849991 0.000000 4.682452 2.672213 4.303241 4.758956 6.256358 0.000000 2.863339 4.862440 3.103679 3.573045 4.203967 2.496142 0.000000 3.383178 4.090552 3.368993 3.370920 4.946269 1.467720 1.550494 0.000000 2.017547 6.346800 3.030204 2.821603 3.026069 3.872913 1.525681 2.590568 0.000000 5.860453 2.699170 5.654782 5.817253 7.388490 1.407751 3.364113 2.523024 4.707162 0.000000 5.102991 1.848581 4.264280 5.392757 6.659965 1.418184 3.314101 2.507639 4.709872 2.404541 0.000000 7.029038 1.822699 6.577484 7.071341 8.575555 2.372524 4.556539 3.765499 5.997251 1.440528 2.603199 0.000000 2.843972 7.375507 3.900490 4.023072 3.124791 5.083217 2.595048 3.976045 1.525149 5.784406 5.843188 7.004294 0.000000 6.238665 4.034296 6.377977 6.025886 7.665556 2.515164 3.707910 3.051408 4.783066 1.397695 3.743942 2.455367 5.757187 0.000000 7.655259 4.638719 7.798511 7.409286 9.050578 3.793939 5.066055 4.482766 6.114820 2.452594 4.839686 2.829194 6.958220 1.435378 0.000000 8.285670 2.878869 7.926485 8.261177 9.807883 3.674975 5.697498 4.975902 7.089634 2.469763 3.980479 1.385440 8.007788 2.865706 2.492379 0.000000 8.586410 4.185479 8.491794 8.433892 10.047067 4.251090 5.931927 5.288048 7.162934 2.853705 4.939701 2.439613 8.009570 2.497132 1.451287 1.438553 0.000000 4.653568 2.831835 3.465374 5.146173 6.124617 2.495879 3.591253 3.006754 4.776656 3.708360 1.360877 3.942452 5.865247 4.983049 6.159163 5.305396 6.299302 0.000000 8.367312 6.071839 8.740566 8.008279 9.645702 5.016034 5.886428 5.435661 6.689013 3.772898 6.177060 4.262255 7.400334 2.504863 1.433555 3.792347 2.480308 7.460714 0.000000 9.972994 5.384434 9.917029 9.785695 11.406608 5.682525 7.293387 6.697680 8.477451 4.285053 6.324010 3.758407 9.243711 3.797623 2.486496 2.505793 1.431700 7.679548 2.835339 0.000000 9.758991 6.919453 10.100352 9.397769 11.030465 6.245317 7.230952 6.787605 8.059044 4.917407 7.297936 5.103049 8.701842 3.782735 2.464836 4.287384 2.848953 8.622981 1.398471 2.449553 0.000000 10.494095 6.628698 10.636173 10.212834 11.849268 6.529104 7.852899 7.336439 8.868867 5.127019 7.363454 4.901841 9.551120 4.293815 2.858519 3.783622 2.462261 8.721592 2.453268 1.398681 1.429602 0.000000 2.956465 4.648679 2.715639 4.073506 4.228026 2.747928 1.105968 2.184665 2.173619 3.771818 3.086076 4.713864 2.897517 4.400918 5.711571 5.928340 6.377034 3.070365 6.662467 7.747854 7.956085 8.439222 0.000000 3.846406 4.924345 4.178120 4.500197 5.032287 2.720254 1.109551 2.179844 2.123482 3.130047 3.692411 4.305885 2.745940 3.211430 4.425868 5.263890 5.332397 4.250327 5.153386 6.617837 6.451894 7.095523 1.776882 0.000000 2.946917 4.391220 2.688963 2.778552 4.560375 2.098586 2.195017 1.102900 2.885831 3.353665 2.639726 4.429180 4.345901 4.021720 5.433595 5.714337 6.158220 2.689826 6.407455 7.575578 7.750658 8.266998 2.538576 3.100114 0.000000 3.806381 4.725585 4.142578 3.328077 5.278671 2.102821 2.196128 1.105067 2.821984 2.659186 3.362817 4.040755 4.225163 2.708853 4.099773 5.070058 5.113354 4.005689 4.848735 6.458248 6.227698 6.927329 3.104123 2.550954 1.771928 0.000000 2.432265 6.774266 3.668132 2.456300 3.349799 4.146714 2.213733 2.757526 1.104156 4.841091 5.172867 6.231215 2.208106 4.686135 5.982100 7.247120 7.162705 5.364705 6.394835 8.435555 7.775380 8.703227 3.103531 2.662693 3.042024 2.551754 0.000000 3.144165 7.225260 3.810448 4.659296 3.377416 5.211045 2.792054 4.298040 2.189512 5.974523 5.747375 7.047257 1.103333 6.133595 7.319486 8.082391 8.225486 5.647466 7.887331 9.468484 9.154453 9.883074 2.667148 2.936532 4.635348 4.782165 3.127192 0.000000 2.894706 8.359328 4.195010 4.014704 2.609939 6.004945 3.534060 4.777581 2.189629 6.761354 6.749247 8.020992 1.103076 6.691847 7.900798 9.041132 9.010660 6.657074 8.259972 10.238529 9.566428 10.488294 3.825918 3.800755 4.985844 4.937554 2.568625 1.791903 0.000000 3.838173 7.565668 4.887340 4.755191 4.157842 5.283862 2.946891 4.296985 2.146444 5.725246 6.198963 6.952621 1.106270 5.470307 6.524473 7.804223 7.635153 6.437946 6.802199 8.772201 8.042564 8.954359 3.424373 2.674623 4.886725 4.377459 2.535107 1.789305 1.787794 0.000000 5.660874 4.873726 6.060412 5.345642 6.997141 2.827802 3.319890 2.798153 4.103912 2.177954 4.214872 3.460210 5.072725 1.095229 2.184883 3.960859 3.482467 5.296231 2.727244 4.668568 4.120423 4.923083 4.217511 2.839183 3.785198 2.171851 3.833248 5.610449 5.923940 4.741133 0.000000 9.184580 3.094639 8.696999 9.208496 10.716419 4.537614 6.629550 5.916460 8.066383 3.467468 4.569972 2.165223 8.960958 3.960824 3.483449 1.095118 2.193912 5.810198 4.670593 2.738883 4.926526 4.132025 6.746312 6.220292 6.579889 6.088185 8.278815 8.958051 10.010123 8.779449 5.055968 0.000000 2.385846 7.728207 3.080254 1.000078 3.048712 5.473117 4.462417 4.170946 3.745244 6.594060 5.947400 7.779605 4.853364 6.883922 8.264437 9.000172 9.240777 5.536773 8.891459 10.599417 10.271714 11.060439 4.835152 5.440521 3.402336 4.175521 3.437516 5.416282 4.724566 5.655401 6.247830 9.909406 0.000000 5.511591 2.979948 4.149659 6.070213 6.893423 3.460646 4.618032 4.095818 5.785508 4.527398 2.128750 4.465887 6.790353 5.871125 6.942560 5.750789 6.896705 1.091456 8.298400 8.216632 9.387835 9.353786 3.975877 5.236794 3.736504 5.080280 6.420496 6.463412 7.565046 7.392663 6.285933 6.073042 6.358218 0.000000 3.659855 3.855106 2.387952 4.259199 5.093904 2.826044 3.177177 2.765605 4.096668 4.198322 2.156690 4.728799 5.195214 5.312545 6.615659 6.113120 6.962021 1.094209 7.816239 8.377140 9.065604 9.316989 2.636642 4.051379 2.190041 3.784837 4.708258 5.009288 5.873470 5.902683 5.406136 6.723837 4.600496 1.867414 0.000000 7.936060 6.652842 8.501353 7.499724 9.114099 5.171629 5.641760 5.288438 6.213209 4.119974 6.464982 4.905744 6.874356 2.729637 2.186183 4.673933 3.472783 7.664170 1.096974 3.932308 2.167304 3.449123 6.534424 4.923317 6.251728 4.561464 5.790724 7.480804 7.644021 6.225512 2.492335 5.628571 8.398208 8.587751 7.870279 0.000000 10.729524 5.498107 10.540598 10.595607 12.194997 6.271662 8.040468 7.420555 9.308094 4.924397 6.706918 4.105434 10.079514 4.676697 3.476223 2.728264 2.183639 8.032989 3.931950 1.096613 3.447163 2.168760 8.387974 7.399459 8.245288 7.282512 9.335379 10.224828 11.102488 9.649245 5.625566 2.502814 11.379503 8.441500 8.829457 5.028919 0.000000 10.393400 7.994365 10.863449 9.971760 11.584051 7.173406 7.957047 7.580976 8.641682 5.892937 8.291914 6.173837 9.201694 4.668257 3.457181 5.382964 3.944501 9.597337 2.166016 3.436932 1.095592 2.188897 8.743907 7.151134 8.546293 6.933945 8.274260 9.721645 10.000606 8.463337 4.821167 6.004410 10.851983 10.399150 9.979701 2.497429 4.346268 0.000000 11.583564 7.547236 11.727076 11.292631 12.927010 7.603569 8.932643 8.431161 9.938119 6.197977 8.391775 5.878856 10.578820 5.389065 3.953739 4.670631 3.455561 9.751346 3.440321 2.167600 2.190384 1.095274 9.505880 8.151991 9.357462 8.015608 9.763936 10.903196 11.510982 9.943063 6.000005 4.835739 12.137977 10.343553 10.377487 4.347147 2.502294 2.514372 0.000000 C16H17NO3S2 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 0 0 0 0 318.3060999999998 AuxInfo=1/0/N:13,18,21,22,19,20,7,8,14,16,9,11,15,17,10,12,6,4,3,5,2,1/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:39SSO1OO1NCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6s7;s1s7;s6;s2s6;s2s10;s9;s10;s14;s12;s15s16;s11;s15;s17;s19;s20s21;s7;s7;s8;s8;s9;s13;s13;s13;s14;s16;s4;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4335344 0.1157292 0.0967166 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= 15225 NPrTT= 75977 LenC2= 12624 LenP2D= 38720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.27D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 254 254 257 257 257 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1694.17856385081 -1693.76346398514 0.415099865675 -1694.33276550222 -0.569301517083 -1693.39074031229 0.942025189926 -1693.73899344368 -0.348253131385 -1694.93647394310 -1.197480499418 -1694.94912031260 -0.012646369507 -1694.96735700833 -0.018236695722 -1694.97371637407 -0.006359365741 -1694.97544129407 -0.001724919999 -1694.97576171432 -0.000320420259 -1694.97578322846 -0.000021514138 -1694.97579366265 -0.000010434187 -1694.97593025647 -0.000136593821 -1694.97593266735 -0.000002410880 -1694.97592746765 0.000005199701 -1694.97593444821 -0.000006980559 -1694.97593513994 -0.000000691734 -1694.97593514852 -0.000000008580 -1694.97593515110 -0.000000002573 -1694.97593515125 -0.000000000152 -1694.97593515128 -0.000000000035 -1694.97593515129 -0.000000000008 -1694.97593515 23 1.688473090361e+03 -8.017488563102e+03 2.617927331299e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241012 IEndB= 241012 NGot= 402653184 MDV= 402501983 LenX= 402501983 LenY= 402428642 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652520 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 1.12D+03 1.92D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 3.38D+02 4.34D+00. 117 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 1.75D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 1.12D-03 4.59D-03. 92 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 2.32D-07 3.92D-05. 16 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 2.80D-11 6.29D-07. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 5.22D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 579 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 373.910 65.858 273.015 8.434 -8.252 131.633 746.565 167.318 647.043 8.435 -42.638 246.721 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5356.400S Wed Oct 4 08:15:29 2017 -88.31748 -88.11255 -18.81405 -18.79667 -18.79594 -14.05815 -9.99660 -9.97514 -9.96565 -9.96009 -9.94910 -9.94133 -9.93143 -9.92318 -9.92059 -9.91708 -9.91397 -9.90767 -9.90711 -9.90691 -9.90586 -9.88243 -7.90864 -7.71409 -5.92854 -5.92785 -5.92471 -5.73678 -5.73248 -5.72344 -1.00929 -0.92909 -0.91568 -0.90932 -0.80287 -0.78843 -0.76427 -0.74386 -0.71146 -0.69613 -0.68935 -0.65769 -0.65275 -0.63743 -0.62045 -0.56940 -0.55969 -0.55551 -0.54572 -0.51918 -0.49919 -0.48423 -0.47640 -0.46072 -0.45976 -0.45047 -0.42884 -0.42646 -0.41512 -0.41150 -0.39943 -0.39814 -0.39552 -0.39185 -0.38670 -0.37603 -0.37335 -0.37187 -0.36031 -0.35626 -0.35202 -0.34263 -0.33387 -0.33207 -0.31529 -0.30892 -0.29743 -0.29669 -0.28831 -0.28737 -0.27713 -0.26880 -0.26814 -0.25854 -0.24175 -0.23486 -0.18947 -0.16625 -0.13504 -0.08848 -0.07111 -0.04093 -0.02901 -0.02203 -0.01622 -0.00603 -0.00017 0.03053 0.03664 0.05080 0.06346 0.06918 0.08274 0.09568 0.09938 0.10588 0.11347 0.11455 0.12346 0.12745 0.13017 0.13049 0.13505 0.14094 0.14798 0.14907 0.15912 0.16190 0.17594 0.18428 0.19248 0.19701 0.21405 0.21788 0.21989 0.22657 0.23595 0.23767 0.24660 0.25268 0.25715 0.26426 0.27017 0.28438 0.29203 0.29961 0.30276 0.30624 0.31895 0.32391 0.32656 0.33743 0.34296 0.34836 0.35008 0.35611 0.36063 0.36480 0.37215 0.37651 0.37729 0.38228 0.38502 0.39483 0.39930 0.40063 0.41056 0.41403 0.41803 0.42510 0.43250 0.43554 0.44371 0.45218 0.46050 0.46646 0.47039 0.49487 0.50024 0.50862 0.51455 0.51904 0.53636 0.54574 0.54975 0.55682 0.57378 0.57996 0.59305 0.59960 0.60315 0.60734 0.61774 0.63049 0.64470 0.66054 0.67964 0.69681 0.71166 0.72579 0.73193 0.74596 0.74883 0.76234 0.77167 0.78814 0.80706 0.81956 0.82222 0.83280 0.85945 0.87030 0.88604 0.90440 0.91195 0.92268 0.93879 0.94096 0.96214 0.97141 0.98776 0.99727 1.00594 1.01723 1.04161 1.05171 1.05949 1.06237 1.08940 1.09549 1.11660 1.13700 1.15102 1.16050 1.17009 1.18224 1.22350 1.23652 1.24256 1.25064 1.29370 1.29931 1.32891 1.36469 1.38493 1.40109 1.44020 1.46244 1.56821 1.59513 5.03152 5.05643 5.08550 5.09901 5.12531 5.22861 7.23075 7.53565 22.26575 22.39788 22.45074 22.46590 22.55355 22.56569 22.57317 22.59511 22.60807 22.63033 22.67618 22.68405 22.70115 22.75422 22.76665 22.79235 31.53594 41.34513 41.38579 41.43421 191.44326 191.81294 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 36 37 38 39 S S O O O N C C C 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 1.020467 0.214648 -0.517128 -0.585386 -0.510509 -0.249964 -0.415634 -0.461798 -0.285681 0.714738 0.144113 -0.479681 -0.682630 -0.595888 0.434468 -0.511659 0.388040 -0.700147 -0.436432 -0.426057 -0.245694 -0.248774 0.292531 0.250916 0.285761 0.232858 0.312423 0.243269 0.273327 0.235734 0.237251 0.249142 0.383350 0.230351 0.280428 0.234045 0.240578 0.226369 0.228254 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 20 21 22 S S O O O N C C C C C C C C C C C C C C C C 1.020467 0.214648 -0.517128 -0.202035 -0.510509 -0.249964 0.127813 0.056821 0.026741 0.714738 0.144113 -0.479681 0.069700 -0.358636 0.434468 -0.262517 0.388040 -0.189368 -0.202388 -0.185479 -0.019325 -0.020520 0.00000 -5.45526474e-01 -1.42875227e+00 -1.13921643e-01 3.73909665e+02 6.58583717e+01 2.73014702e+02 8.43446389e+00 -8.25177101e+00 1.31633418e+02 -9.6051 -4.4223 -0.0024 -0.0021 -0.0008 0.6725 12.8755 20.5255 32.1459 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5838 20.4336 32.0947 43.0277 75.7638 84.8192 102.4596 124.2569 150.4217 168.1164 172.9847 192.2387 201.9754 211.4142 233.2981 240.2631 269.6934 297.2550 313.4029 321.5893 328.4330 332.9257 363.6449 379.5833 390.7392 413.8683 436.3242 444.3654 469.5598 473.6996 516.0075 526.3389 543.4508 557.1675 573.1432 601.0269 608.8722 644.8593 667.8067 690.8777 726.0774 752.0530 764.1149 774.4109 783.1971 829.3131 831.8240 837.8584 867.0141 868.8981 899.9598 900.9994 928.9200 953.9533 955.8492 963.8129 983.7162 999.6923 1018.7537 1024.9798 1031.8013 1064.5316 1086.6738 1111.7654 1131.7006 1136.9891 1165.6285 1172.8290 1208.0855 1219.9462 1233.6864 1257.6359 1268.3581 1272.2465 1311.2344 1324.4091 1345.0966 1356.8716 1384.4542 1397.0198 1411.6059 1422.0201 1427.7900 1438.8484 1445.6232 1456.5822 1472.3167 1475.1327 1488.4951 1509.5676 1588.4042 1607.4325 1626.8985 1630.3788 2981.0972 2991.3741 3018.4533 3044.1624 3060.1880 3083.2502 3085.8777 3108.1968 3115.8621 3117.0246 3123.4605 3136.6668 3141.6265 3144.6444 3162.2715 3229.3913 3496.8883 9.4279 4.9734 6.4930 4.5536 6.6306 5.2088 5.4879 4.7284 4.0540 3.7451 2.1383 1.6952 3.0126 1.9359 3.0247 4.5475 5.0034 2.5924 8.7574 4.0699 4.5555 4.6443 3.4233 4.1644 4.6791 3.6578 4.2185 4.8173 3.5080 2.6450 6.2586 3.9351 11.9992 3.8162 6.8815 4.7313 5.2433 1.2696 5.2324 4.8682 2.5405 1.2712 1.8978 2.1710 2.5574 1.3302 1.3999 9.4391 1.8732 2.5787 1.9348 1.9328 2.5867 5.7179 1.4050 2.3563 1.3345 2.3373 1.8579 2.2239 1.5946 1.6076 2.4800 2.3643 1.6766 2.0900 1.4445 1.1096 1.6139 1.5770 1.7195 1.6127 1.4501 1.6732 1.4910 2.6719 1.5442 1.7072 1.3558 1.1902 7.2793 1.2728 2.3476 1.1066 2.8700 1.0462 4.3327 1.0549 1.1287 3.9454 7.8190 6.4826 6.6130 6.5394 1.0623 1.0379 1.0628 1.0935 1.0893 1.1024 1.0975 1.1008 1.0628 1.0863 1.0887 1.0908 1.0941 1.0923 1.1002 1.1141 1.0664 0.0006 0.0012 0.0039 0.0050 0.0224 0.0221 0.0339 0.0430 0.0540 0.0624 0.0377 0.0369 0.0724 0.0510 0.0970 0.1547 0.2144 0.1350 0.5068 0.2480 0.2895 0.3033 0.2667 0.3535 0.4209 0.3691 0.4732 0.5604 0.4557 0.3497 0.9818 0.6423 2.0880 0.6980 1.3319 1.0070 1.1453 0.3111 1.3748 1.3690 0.7891 0.4236 0.6529 0.7671 0.9243 0.5390 0.5707 3.9041 0.8296 1.1471 0.9233 0.9245 1.3151 3.0658 0.7563 1.2896 0.7609 1.3763 1.1361 1.3766 1.0002 1.0733 1.7254 1.7218 1.2652 1.5919 1.1564 0.8993 1.3877 1.3828 1.5420 1.5028 1.3745 1.5956 1.5104 2.7613 1.6461 1.8519 1.5311 1.3686 8.5461 1.5164 2.8197 1.3497 3.5337 1.3078 5.5337 1.3524 1.4735 5.2972 11.6231 9.8688 10.3126 10.2416 5.5622 5.4722 5.7054 5.9703 6.0100 6.1746 6.1578 6.2660 6.0793 6.2186 6.2578 6.3232 6.3620 6.3641 6.4822 6.8457 7.6833 0.0179 1.3957 0.7101 0.1554 2.7557 0.5232 0.1139 1.2972 3.7440 4.1048 1.4633 8.7778 2.0167 19.8012 7.7409 24.7708 3.1266 104.5597 8.1730 1.4131 4.8800 0.5526 1.4689 21.8987 2.3893 2.0323 4.2434 1.2452 7.5064 16.8655 3.5411 3.6088 123.7466 1.5572 1.1736 4.8082 15.7339 1.0171 0.5840 2.2060 11.8888 44.4287 9.8347 4.7953 0.7657 106.9124 17.1756 41.3605 39.3216 35.4967 4.9995 0.5753 16.3017 87.7086 7.7454 43.6126 0.0037 16.0284 14.2675 14.8509 34.8160 25.5047 3.1367 18.0445 7.6091 14.3973 19.9774 1.0589 24.0307 32.9948 79.9077 15.5627 3.4442 4.5696 26.2585 33.3702 15.2854 57.4733 13.1023 17.5174 3.4446 13.9711 0.3994 11.6504 3.9313 16.6800 194.2590 10.2774 42.0706 1.1957 51.9275 46.0914 283.5862 73.5607 4.8279 7.8787 16.3259 0.6114 1.8052 1.4488 7.1792 7.3718 22.3151 7.1098 0.7800 17.7440 33.2903 6.6180 42.5353 1.5090 50.0695 16 16 8 8 8 7 6 6 6 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 0.00 0.02 -0.03 0.02 -0.01 0.13 0.10 0.00 -0.38 -0.21 0.42 0.02 0.00 -0.14 0.26 0.01 -0.05 -0.02 0.01 -0.06 -0.03 0.00 -0.07 -0.03 0.04 -0.03 -0.01 0.00 -0.03 -0.01 0.02 -0.05 0.03 0.01 -0.01 0.07 0.07 -0.03 0.00 -0.01 -0.04 -0.07 -0.01 -0.02 -0.05 0.00 0.01 0.09 -0.01 0.01 0.04 0.03 -0.06 0.03 -0.02 -0.02 -0.11 -0.02 0.03 0.06 -0.03 0.00 -0.09 -0.03 0.03 0.00 0.00 -0.06 -0.03 0.03 -0.09 -0.03 0.00 -0.10 -0.01 -0.02 -0.08 -0.05 0.06 -0.03 -0.01 0.08 -0.03 0.00 0.06 -0.03 0.02 0.08 -0.03 -0.02 -0.01 -0.06 -0.14 0.01 0.03 0.16 -0.21 0.44 0.01 0.04 -0.05 0.08 0.03 -0.08 -0.05 -0.03 -0.04 -0.18 -0.01 0.05 0.13 -0.04 0.00 -0.13 -0.03 0.05 0.02 -0.01 -0.02 0.07 0.00 -0.01 -0.05 0.04 -0.01 0.12 -0.20 -0.10 0.00 0.01 -0.04 0.18 0.01 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