Gaussian 09 GINC-KIMIK2032 CBGUSER 000093775 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:16,4,5,6,11,12,13,14,7,8,10,15,9,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.1/rA:33O1ONCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s3;s9;s10;s10;s11;s12;s2s13s14;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18033.inp" -scrdir="/scratch/" chk=000093775.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000093775 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 16 16 16 9 15 16 7 8 9 5 6 17 18 7 19 20 8 21 22 23 24 25 26 10 11 12 13 27 14 28 15 29 15 30 31 32 33 1.23 1.361 1.4268 1.4691 1.4633 1.3966 1.529 1.5288 1.0969 1.0957 1.5262 1.0973 1.0955 1.5266 1.0956 1.0972 1.0947 1.096 1.0974 1.0895 1.4683 1.3925 1.3926 1.3947 1.0869 1.3947 1.0869 1.3951 1.0866 1.3949 1.0846 1.0953 1.0948 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 7 7 8 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 3 3 3 5 5 23 3 3 3 6 6 25 1 1 3 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 2 2 13 2 2 2 31 31 32 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 8 9 9 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 3 10 10 11 12 12 13 27 27 14 28 28 15 29 29 15 30 30 13 14 14 31 32 33 32 33 33 117.074 114.6682 125.6384 119.6473 111.1163 109.4178 109.8436 109.4372 109.8467 107.0901 111.1168 109.0532 109.9663 109.3954 109.9471 107.2753 111.3411 109.7382 109.1242 109.9174 109.3731 107.2524 110.5048 109.3249 107.6515 110.3556 110.9694 107.9516 110.6445 106.7555 114.9091 109.7987 108.2918 106.2817 125.6694 116.1871 118.1414 119.8446 119.8303 120.3252 119.8397 120.7116 119.4487 119.8408 120.6532 119.506 120.0038 119.6743 120.3219 120.0012 116.164 123.8348 119.9962 120.0143 119.9894 111.5626 107.1667 111.5486 106.972 112.2714 106.9647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 15 15 15 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 1 1 3 3 9 9 12 12 9 9 11 11 10 10 27 27 10 10 28 28 11 11 29 29 12 12 30 30 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 13 14 31 32 33 5 23 24 5 23 24 6 25 26 6 25 26 1 10 1 10 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 3 23 24 3 23 24 3 23 24 3 25 26 3 25 26 3 25 26 11 12 11 12 13 27 13 27 14 28 14 28 15 29 15 29 15 30 15 30 2 14 2 14 2 13 2 13 179.9986 -0.0757 -63.1823 -179.9633 63.2723 -56.7269 -178.3748 64.6025 125.7646 4.1167 -112.906 56.4032 -63.0321 179.4109 -125.9266 114.6381 -2.9189 -0.0002 179.4492 -177.395 2.0545 -53.3021 67.3622 -175.2676 67.6537 -171.682 -54.3117 -175.0572 -54.3929 62.9774 53.0291 174.951 -67.7963 -67.9153 54.0066 171.2593 174.7823 -63.2958 53.9569 53.9444 174.9816 -65.398 -66.5179 54.5194 174.1397 175.921 -63.0418 56.5786 -53.4436 64.1411 179.7885 -175.2615 -57.6769 57.9705 67.2357 -175.1797 -59.5323 -90.5029 89.5121 89.9955 -89.9894 -179.9823 -0.0533 0.0026 179.9315 179.9867 0.0169 0.0018 -179.9679 -0.0097 179.959 -179.9395 0.0291 0.0009 -179.9745 179.971 -0.0044 179.9381 0.0124 -0.0303 -179.956 -179.9337 -0.008 0.0397 179.9654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 190 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43165 LenC2= 7703 LenP2D= 25520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.16D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00581 0.00638 0.00679 0.01251 0.01334 0.01887 0.02027 0.02145 0.02154 0.02157 0.02163 0.02165 0.02181 0.02207 0.02211 0.02313 0.02600 0.02793 0.03914 0.04147 0.04387 0.04494 0.04934 0.05032 0.05556 0.05915 0.06113 0.06905 0.07990 0.08041 0.08106 0.08296 0.09143 0.09282 0.09451 0.09932 0.10709 0.12031 0.12327 0.14436 0.15400 0.15809 0.16002 0.16011 0.16037 0.16048 0.16101 0.16519 0.21696 0.21927 0.22516 0.22570 0.22887 0.23657 0.24279 0.25372 0.28315 0.28691 0.28886 0.29576 0.30011 0.32610 0.33804 0.33957 0.33978 0.33999 0.34039 0.34152 0.34159 0.34177 0.34192 0.34211 0.34221 0.34287 0.34797 0.35075 0.35156 0.35209 0.35218 0.35513 0.35748 0.38342 0.41317 0.42262 0.43707 0.46054 0.46293 0.46616 0.46952 0.49933 0.55297 0.87427 RFO step: Lambda=-3.40674634D-07. 1 2 3 0.00223512 0.00000461 0.00000000 0.00001328 0.00001318 0.00001318 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.41353 2.64817 2.77005 2.79964 2.79840 2.63948 2.92519 2.92534 2.09781 2.09039 2.91996 2.09294 2.09155 2.92010 2.09180 2.09444 2.08151 2.10130 2.10397 2.07826 2.84631 2.68798 2.67544 2.65536 2.07080 2.66483 2.06911 2.68014 2.06755 2.68095 2.06714 2.09214 2.07818 2.09239 2.05359 1.98622 2.07580 2.19543 1.93358 1.90509 1.92841 1.90334 1.92714 1.86473 1.94139 1.91502 1.92791 1.89932 1.90483 1.87389 1.92961 1.92951 1.91385 1.90813 1.90654 1.87527 1.92183 1.87799 1.90858 1.95975 1.91661 1.87779 1.93603 1.88959 1.91725 1.89885 1.94732 1.87271 2.11668 2.09360 2.07235 2.14996 2.05966 2.06792 2.11015 2.09205 2.08029 2.11808 2.06568 2.09928 2.09161 2.12076 2.07076 2.08213 2.08616 2.11482 2.01176 2.17553 2.09583 1.94247 1.83388 1.94240 1.91494 1.91367 1.91500 3.12670 -0.00308 -1.06874 -3.14018 1.07151 -1.00716 3.13496 1.10024 2.36215 0.22109 -1.81363 1.01237 -1.06990 -3.10977 -2.37527 1.82565 -0.21422 0.11783 -2.98821 -2.76629 0.41086 -0.93951 1.16300 -3.05762 1.15659 -3.02409 -0.96152 -3.08096 -0.97845 1.08412 0.93040 3.04586 -1.17281 -1.16675 0.94871 3.01323 3.07258 -1.09515 0.96937 0.95747 3.04967 -1.14511 -1.15427 0.93793 3.02634 3.08901 -1.10197 0.98644 -0.95353 1.12318 -3.09728 -3.08161 -1.00490 1.05783 1.15405 -3.05243 -0.98970 -2.36699 0.65873 0.73953 -2.51793 3.04706 -0.05427 0.02186 -3.07947 -3.06937 0.05375 -0.03809 3.08503 0.00753 -3.12272 3.10912 -0.02113 0.02450 -3.13030 -3.09826 0.03012 3.13125 -0.02158 -0.02137 3.10899 3.13504 0.00579 0.00688 -3.12237 -0.00018 -0.00002 -0.00003 -0.00003 0.00005 0.00014 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00009 0.00014 -0.00014 -0.00004 -0.00002 0.00009 0.00000 0.00005 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00007 0.00006 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00006 0.00004 0.00002 -0.00010 0.00011 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00005 -0.00006 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00003 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00013 0.00002 -0.00001 -0.00002 0.00006 0.00016 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00011 0.00002 -0.00002 0.00004 -0.00004 -0.00006 0.00003 0.00026 0.00008 -0.00016 0.00001 -0.00005 0.00013 0.00002 0.00003 0.00000 -0.00007 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00018 -0.00004 0.00004 0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00003 -0.00003 0.00008 -0.00003 0.00000 0.00003 -0.00005 0.00008 0.00001 -0.00002 0.00004 -0.00006 -0.00005 0.00007 0.00007 0.00001 -0.00004 -0.00004 -0.00007 0.00014 -0.00015 -0.00010 0.00006 -0.00002 0.00007 0.00001 0.00002 -0.00001 -0.00064 0.00058 0.00003 0.00001 0.00003 -0.00002 -0.00005 0.00034 -0.00029 -0.00002 -0.00003 0.00006 0.00005 -0.00014 0.00008 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00006 -0.00006 -0.00020 -0.00026 0.00037 0.00040 0.00046 0.00032 0.00028 0.00033 -0.00153 -0.00157 -0.00153 -0.00057 -0.00063 -0.00057 0.00148 0.00143 0.00149 -0.00011 -0.00114 -0.00230 -0.00332 -0.00016 -0.00012 -0.00016 -0.00018 -0.00014 -0.00018 -0.00020 -0.00017 -0.00020 -0.00006 0.00005 -0.00001 -0.00006 0.00005 -0.00002 -0.00002 0.00008 0.00002 0.00002 0.00014 -0.00001 -0.00006 0.00006 -0.00009 -0.00002 0.00009 -0.00005 0.00043 0.00036 0.00047 0.00034 0.00027 0.00038 0.00042 0.00035 0.00045 0.00405 0.00374 0.00506 0.00475 -0.00044 -0.00077 -0.00017 -0.00049 0.00058 0.00068 0.00023 0.00034 -0.00005 -0.00001 0.00027 0.00032 -0.00007 0.00004 -0.00019 -0.00007 0.00015 0.00021 0.00011 0.00017 -0.00008 -0.00015 -0.00020 -0.00027 -0.00016 -0.00002 -0.00008 -0.00010 0.00007 0.00013 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00018 0.00000 -0.00001 -0.00002 0.00008 -0.00003 0.00000 0.00008 0.00021 -0.00029 -0.00009 0.00002 0.00016 -0.00003 0.00010 -0.00001 -0.00011 -0.00002 0.00001 -0.00003 0.00004 0.00004 0.00015 -0.00014 0.00012 0.00000 -0.00014 0.00004 0.00009 0.00001 -0.00001 -0.00009 -0.00012 0.00010 0.00009 0.00000 0.00002 0.00005 0.00009 0.00005 -0.00027 0.00005 0.00003 0.00006 0.00001 -0.00011 -0.00012 0.00007 0.00008 -0.00024 0.00023 0.00006 -0.00005 0.00000 0.00002 -0.00002 0.00026 -0.00026 -0.00040 0.00039 0.00001 -0.00002 -0.00003 0.00005 0.00001 0.00029 -0.00030 0.00001 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-0.00014 -0.00004 -0.00011 -0.00017 -0.00008 -0.00014 0.00025 0.00028 0.00037 0.00019 0.00022 0.00032 0.00035 0.00038 0.00048 0.00483 0.00451 0.00485 0.00453 -0.00048 -0.00085 -0.00021 -0.00059 0.00047 0.00084 0.00009 0.00045 0.00002 0.00009 0.00039 0.00047 0.00023 0.00039 -0.00016 0.00001 0.00026 0.00031 0.00019 0.00023 -0.00037 -0.00042 -0.00054 -0.00059 2.41323 2.64817 2.76997 2.79951 2.79853 2.63977 2.92523 2.92533 2.09781 2.09040 2.91996 2.09295 2.09156 2.92003 2.09182 2.09442 2.08153 2.10134 2.10389 2.07829 2.84665 2.68828 2.67499 2.65528 2.07077 2.66511 2.06911 2.68027 2.06754 2.68078 2.06714 2.09215 2.07817 2.09243 2.05361 1.98659 2.07574 2.19568 1.93358 1.90496 1.92846 1.90341 1.92718 1.86469 1.94128 1.91497 1.92799 1.89942 1.90485 1.87387 1.92973 1.92961 1.91388 1.90789 1.90653 1.87526 1.92194 1.87809 1.90848 1.95960 1.91666 1.87780 1.93591 1.88967 1.91722 1.89885 1.94731 1.87279 2.11668 2.09388 2.07208 2.14891 2.06063 2.06797 2.11013 2.09205 2.08032 2.11805 2.06631 2.09869 2.09160 2.12073 2.07080 2.08222 2.08599 2.11491 2.01171 2.17564 2.09578 1.94253 1.83391 1.94241 1.91495 1.91359 1.91497 3.12579 -0.00404 -1.06735 -3.13886 1.07285 -1.00677 3.13541 1.10069 2.36011 0.21911 -1.81561 1.01185 -1.07041 -3.11041 -2.37321 1.82772 -0.21228 0.11779 -2.98828 -2.76909 0.40803 -0.93964 1.16288 -3.05775 1.15647 -3.02419 -0.96164 -3.08117 -0.97865 1.08391 0.93065 3.04596 -1.17264 -1.16638 0.94893 3.01351 3.07292 -1.09495 0.96963 0.95726 3.04956 -1.14528 -1.15441 0.93789 3.02623 3.08884 -1.10205 0.98630 -0.95328 1.12346 -3.09690 -3.08141 -1.00468 1.05815 1.15440 -3.05205 -0.98922 -2.36216 0.66324 0.74439 -2.51340 3.04658 -0.05512 0.02165 -3.08006 -3.06890 0.05458 -0.03800 3.08548 0.00754 -3.12263 3.10951 -0.02066 0.02473 -3.12991 -3.09842 0.03013 3.13150 -0.02127 -0.02118 3.10923 3.13467 0.00537 0.00634 -3.12296 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000031 0.009889 0.002234 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.967791e-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 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 16 16 16 9 15 16 7 8 9 5 6 17 18 7 19 20 8 21 22 23 24 25 26 10 11 12 13 27 14 28 15 29 15 30 31 32 33 1.2772 1.4014 1.4658 1.4815 1.4809 1.3968 1.5479 1.548 1.1101 1.1062 1.5452 1.1075 1.1068 1.5453 1.1069 1.1083 1.1015 1.112 1.1134 1.0998 1.5062 1.4224 1.4158 1.4052 1.0958 1.4102 1.0949 1.4183 1.0941 1.4187 1.0939 1.1071 1.0997 1.1072 -DE/DX = -0.0002|-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 = 0.0|-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 = -0.0001|-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 = -0.0001|-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 15 7 7 8 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 3 3 3 5 5 23 3 3 3 6 6 25 1 1 3 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 2 2 13 2 2 2 31 31 32 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 8 9 9 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 3 10 10 11 12 12 13 27 27 14 28 28 15 29 29 15 30 30 13 14 14 31 32 33 32 33 33 117.6622 113.8023 118.9347 125.789 110.7859 109.1535 110.4897 109.0533 110.417 106.841 111.2335 109.7224 110.4613 108.8231 109.1387 107.3663 110.5586 110.5526 109.6558 109.3277 109.2368 107.4453 110.1126 107.6008 109.3538 112.2856 109.8138 107.5897 110.9262 108.2658 109.8503 108.7959 111.5731 107.2984 121.2771 119.9544 118.7372 123.1834 118.0098 118.4833 120.9026 119.8657 119.1921 121.3572 118.3546 120.2797 119.8405 121.5108 118.6455 119.2973 119.5282 121.1701 115.2651 124.6489 120.0825 111.2951 105.0735 111.2914 109.7179 109.6453 109.7217 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 16 16 15 15 15 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 1 1 3 3 9 9 12 12 9 9 11 11 10 10 27 27 10 10 28 28 11 11 29 29 12 12 30 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 15 15 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 13 14 31 32 33 5 23 24 5 23 24 6 25 26 6 25 26 1 10 1 10 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 3 23 24 3 23 24 3 23 24 3 25 26 3 25 26 3 25 26 11 12 11 12 13 27 13 27 14 28 14 28 15 29 15 29 15 30 15 30 2 14 2 14 2 13 2 179.1466 -0.1764 -61.234 -179.9191 61.3931 -57.7063 179.62 63.0393 135.3414 12.6676 -103.9131 58.0046 -61.3007 -178.1767 -136.0929 104.6018 -12.2742 6.7511 -171.2117 -158.4965 23.5407 -53.83 66.6347 -175.1887 66.2676 -173.2676 -55.091 -176.5259 -56.0612 62.1154 53.3078 174.5147 -67.1973 -66.8496 54.3572 172.6452 176.0459 -62.7472 55.5408 54.8592 174.7333 -65.6097 -66.1346 53.7395 173.3965 176.9875 -63.1384 56.5186 -54.633 64.3537 -177.4609 -176.5631 -57.5764 60.6091 66.1221 -174.8913 -56.7058 -135.6183 37.7426 42.3722 -144.267 174.5835 -3.1097 1.2523 -176.4409 -175.8619 3.0794 -2.1822 176.7591 0.4312 -178.9188 178.1397 -1.2104 1.4037 -179.353 -177.5174 1.7258 179.4072 -1.2364 -1.2242 178.1322 179.6245 0.332 0.3941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:16,4,5,6,11,12,13,14,7,8,10,15,9,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.1/rA:33O1ONCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s3;s9;s10;s10;s11;s12;s2s13s14;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.255802 0.000000 2.338127 6.392484 0.000000 5.030919 8.312685 2.886891 0.000000 4.129157 8.559707 2.461348 1.528982 0.000000 4.639979 6.876360 2.459057 1.528755 2.521716 0.000000 2.976187 7.859163 1.469060 2.519633 1.526217 2.923832 0.000000 3.634129 6.022548 1.463255 2.523178 2.925907 1.526647 2.468519 0.000000 1.230018 5.614457 1.396607 4.204200 3.628552 3.577400 2.549425 2.472528 0.000000 2.294103 4.146147 2.457808 5.004026 4.774834 3.966433 3.855766 2.813419 1.468310 0.000000 3.164264 3.658463 3.305673 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AuxInfo=1/0/N:16,4,5,6,11,12,13,14,7,8,10,15,9,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.1/rA:33O1ONCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s3;s9;s10;s10;s11;s12;s2s13s14;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.429323 0.000000 2.331190 6.577042 0.000000 5.065724 8.704954 2.923342 0.000000 4.104797 8.723070 2.481286 1.547945 0.000000 4.789275 7.334627 2.493053 1.548022 2.548186 0.000000 2.787690 8.013684 1.481506 2.552687 1.545176 2.961040 0.000000 3.692552 6.513112 1.480851 2.542480 2.941944 1.545252 2.481654 0.000000 1.277183 5.742492 1.396754 4.287963 3.653947 3.720674 2.479534 2.561841 0.000000 2.412653 4.239505 2.498510 5.161646 4.821305 4.183556 3.855176 3.033163 1.506204 0.000000 3.614596 3.681721 3.082597 5.132932 5.049932 3.917904 4.479786 3.179240 2.576264 1.422417 0.000000 2.913540 3.757477 3.691639 6.476841 6.093559 5.502577 4.951239 4.215481 2.505193 1.415782 2.438958 0.000000 4.778472 2.381558 4.461984 6.398725 6.423203 5.067925 5.879502 4.395687 3.857536 2.459825 1.405156 2.819662 0.000000 4.279612 2.497425 4.909684 7.528976 7.283427 6.381308 6.253913 5.199094 3.817695 2.463908 2.828710 1.410166 2.457905 0.000000 5.050000 1.401350 5.217431 7.491518 7.421373 6.193110 6.642633 5.268678 4.343794 2.841426 2.443199 2.441152 1.418268 1.418698 0.000000 7.125120 1.465849 7.580016 9.906983 9.854182 8.569484 8.993121 7.598614 6.609772 5.147597 4.895196 4.300509 3.725827 2.891458 2.453532 0.000000 5.465369 9.286596 3.350680 1.110113 2.180848 2.179612 2.840439 2.831628 4.743128 5.682028 5.809627 6.893246 7.066369 7.987178 8.058990 10.419164 0.000000 6.004956 9.359545 3.922404 1.106185 2.195115 2.194256 3.514447 3.506296 5.237556 6.032497 5.821166 7.394629 7.017247 8.379932 8.211516 10.631966 1.779758 0.000000 4.130047 8.438135 2.769790 2.186289 1.107534 2.844437 2.172214 3.367472 3.699170 4.726746 4.776596 6.050956 6.104719 7.160607 7.180702 9.622631 3.095739 2.507072 0.000000 4.762606 9.792297 3.431933 2.195216 1.106801 3.511718 2.175771 3.936775 4.530907 5.808908 6.124573 7.021157 7.506639 8.265244 8.474301 10.895414 2.493224 2.556544 1.784210 0.000000 5.748234 7.596981 3.441626 2.196547 3.512104 1.106933 3.951926 2.178381 4.618089 4.886404 4.486534 6.124178 5.449308 6.867303 6.570268 8.840774 2.488632 2.561066 3.866334 4.359340 0.000000 4.857187 6.907641 2.790472 2.186092 2.848622 1.108332 3.393345 2.178244 3.779110 4.043388 3.484233 5.428778 4.567518 6.192528 5.828147 8.226849 3.094499 2.502125 2.698100 3.866218 1.785863 0.000000 2.301010 8.193158 2.096431 3.523838 2.211721 3.952059 1.101486 3.406155 2.508793 3.988107 4.772705 4.942460 6.151924 6.293484 6.805936 9.093355 3.863921 4.374429 2.501461 2.564803 4.989607 4.203188 0.000000 3.323793 8.595950 2.126780 2.844898 2.188338 3.378077 1.111958 2.763783 3.096965 4.451707 5.201418 5.392404 6.564756 6.720873 7.222972 9.495874 2.682079 3.859081 3.093204 2.490359 4.180811 4.077041 1.786055 0.000000 4.132685 7.184902 2.113300 2.807142 3.329758 2.176248 2.733605 1.113374 3.163891 3.745307 4.102862 4.714452 5.242026 5.733286 5.954351 8.159707 2.640635 3.826158 4.029281 4.134402 2.485124 3.090653 3.713222 2.545753 0.000000 3.932462 5.534339 2.123307 3.510681 3.947571 2.201590 3.423970 1.099767 2.682940 2.562625 2.488993 3.644537 3.516646 4.413554 4.355217 6.629417 3.840073 4.363169 4.200119 4.985313 2.540133 2.514813 4.211677 3.744605 1.782489 0.000000 3.913770 4.543683 2.871615 4.367520 4.384050 3.162604 4.134374 2.835846 2.810291 2.185514 1.095819 3.434986 2.162711 3.923941 3.432050 5.853059 5.165130 4.927211 4.011948 5.474678 3.769490 2.527547 4.537808 4.951703 3.898030 2.352683 0.000000 2.653417 4.665357 3.924350 6.821912 6.294546 6.027630 4.975431 4.635175 2.669083 2.162347 3.425032 1.094927 3.913850 2.178187 3.437912 4.969892 7.130561 7.807140 6.354368 7.113690 6.700010 6.084456 4.825549 5.276874 4.957262 4.242964 4.331887 0.000000 5.723939 2.559477 5.182025 6.726309 6.890162 5.341627 6.559750 4.949781 4.756614 3.459306 2.185994 3.913267 1.094100 3.439227 2.167096 4.022246 7.458259 7.201142 6.486728 7.984067 5.599182 4.700593 6.896023 7.290659 5.844007 4.067321 2.511664 5.007199 0.000000 4.949879 2.790054 5.827107 8.522314 8.238126 7.402172 7.115609 6.150016 4.673729 3.447261 3.922474 2.169252 3.456327 1.093883 2.194480 2.589749 8.922782 9.407192 8.151826 9.184642 7.867952 7.263222 7.088147 7.504692 6.581111 5.375632 5.017608 2.501545 4.349620 0.000000 6.913085 2.133812 7.696272 10.186325 9.965154 8.942704 9.038076 7.922724 6.585252 5.202020 5.124918 4.224626 4.091554 2.878384 2.777622 1.107110 10.728064 10.936454 9.688949 10.966461 9.334249 8.576974 9.003437 9.574708 8.510974 7.037897 6.116625 4.755802 4.509904 2.383549 0.000000 8.166687 2.048550 8.525332 10.722019 10.739205 9.335513 9.955838 8.460785 7.609566 6.125226 5.714559 5.365813 4.429705 3.963253 3.328028 1.099727 11.260028 11.389888 10.467615 11.799135 9.537408 8.937834 10.086663 10.482168 9.043512 7.456353 6.592038 6.065657 4.484672 3.683777 1.804619 0.000000 7.136426 2.133872 7.550079 9.917010 9.920054 8.579299 8.964915 7.492292 6.612811 5.199310 5.128944 4.228862 4.100722 2.878285 2.778754 1.107247 10.318826 10.706862 9.811197 10.947581 8.794004 8.375585 9.114023 9.345283 7.913333 6.510200 6.133563 4.774626 4.531165 2.386059 1.809956 1.804773 0.000000 1.3325116 0.2400159 0.2130551 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= 191 191 191 191 191 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43165 LenC2= 7604 LenP2D= 25115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.68D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -709.512489587469 -709.465406267146 0.047083320323 -709.696168113740 -0.230761846594 -709.619842701920 0.076325411820 -709.796563434629 -0.176720732709 -709.830237621673 -0.033674187044 -709.831042596260 -0.000804974587 -709.831528732032 -0.000486135772 -709.831589143917 -0.000060411885 -709.831594403714 -0.000005259797 -709.831663123845 -0.000068720131 -709.831662902689 0.000000221156 -709.831663472284 -0.000000569595 -709.831663524236 -0.000000051953 -709.831663581254 -0.000000057018 -709.831663582900 -0.000000001646 -709.831663582927 -0.000000000027 -709.831663582954 -0.000000000028 -709.831663583 18 7.073728981673e+02 -3.836982599427e+03 1.328582542456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.65720374e-02 -1.55337548e+00 1.02154364e+00 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024683679 0.060697984 -0.013129124 0.019170723 -0.016144581 -0.025571235 0.021877742 0.001678749 -0.006613899 -0.002685737 -0.002767605 -0.001683510 -0.002670016 -0.002318748 -0.001606710 -0.003752680 -0.003739278 -0.000801777 0.006443781 0.007739610 -0.004615205 -0.008857453 -0.010147606 0.005477311 -0.011191342 -0.029758414 0.010754752 -0.004918312 -0.012023275 0.006650454 0.005068451 -0.004223073 -0.008753180 0.002383331 0.001934888 0.004233757 0.001232506 -0.005133059 -0.017051824 -0.008803779 0.010284879 0.017597917 -0.004558351 0.005708278 0.011803583 0.018740993 -0.005386044 0.004588596 -0.002546778 -0.001562385 0.007703772 -0.004520062 -0.004731582 -0.003008631 0.001368392 0.002591300 -0.006020044 -0.006736263 0.002984318 0.001242422 0.002660898 -0.006682967 0.002370759 0.003306936 0.000619839 -0.006479803 0.003185949 0.006198223 -0.001049706 -0.004964397 -0.000673117 0.008781872 -0.002856172 -0.005027695 0.010034940 0.007118826 0.007544700 -0.002613166 -0.003783456 -0.000031858 -0.004050190 -0.003111319 0.002376702 0.004382934 0.004538886 -0.002581562 -0.003462230 0.006461737 -0.001509472 0.001786529 -0.001744733 0.006999057 0.005776821 0.003162661 -0.002873313 -0.005005346 -0.004337284 -0.000042893 0.008329163 0.060697984 0.010377664 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -709.854342220386 -709.854644187882 -0.000301967497 -709.854643010016 0.000001177867 -709.854645049473 -0.000002039458 -709.854773646119 -0.000128596646 -709.854773092858 0.000000553261 -709.854773973784 -0.000000880926 -709.854774031549 -0.000000057765 -709.854774093735 -0.000000062186 -709.854774097645 -0.000000003909 -709.854774097697 -0.000000000052 -709.854774097727 -0.000000000030 -709.854774097717 0.000000000010 -709.854774098 13 7.063020841808e+02 -3.791890459999e+03 1.306761995400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.797732 -18.717449 -14.021327 -9.987323 -9.970222 -9.954764 -9.932811 -9.920848 -9.913539 -9.912241 -9.910246 -9.909684 -9.907250 -9.901565 -9.898712 -9.896437 -0.973219 -0.930317 -0.847052 -0.780209 -0.725460 -0.698306 -0.688404 -0.681679 -0.643604 -0.611347 -0.573246 -0.556873 -0.548623 -0.522936 -0.490708 -0.482052 -0.462369 -0.432236 -0.421018 -0.416750 -0.409252 -0.404230 -0.395017 -0.381800 -0.380452 -0.372812 -0.371947 -0.360890 -0.351114 -0.339603 -0.327649 -0.322707 -0.313324 -0.306933 -0.293751 -0.286420 -0.282802 -0.281712 -0.274060 -0.231723 -0.204194 -0.194057 -0.183569 -0.053511 -0.041658 0.010496 0.039726 0.077961 0.087789 0.089670 0.093732 0.099513 0.101622 0.108286 0.115751 0.121958 0.136627 0.143815 0.149794 0.155545 0.162623 0.164049 0.165015 0.167895 0.172319 0.184516 0.188367 0.192133 0.195767 0.206682 0.213948 0.214874 0.219877 0.226547 0.227797 0.244584 0.248642 0.271107 0.273026 0.283082 0.290280 0.293139 0.297242 0.302230 0.306943 0.311094 0.315713 0.339064 0.345385 0.351722 0.357511 0.365314 0.371267 0.383221 0.390520 0.395887 0.399626 0.406258 0.420643 0.424877 0.428071 0.440042 0.444318 0.448506 0.465087 0.470101 0.476770 0.488766 0.509364 0.512681 0.526175 0.553028 0.568133 0.573024 0.602591 0.621255 0.641280 0.664723 0.688898 0.711653 0.734875 0.751466 0.774826 0.786839 0.791502 0.815995 0.841958 0.855927 0.863402 0.889209 0.906901 0.919076 0.934123 0.957557 0.961178 0.987614 1.003356 1.019146 1.024885 1.042015 1.047250 1.060050 1.069577 1.089520 1.098208 1.106017 1.124836 1.141323 1.154495 1.168684 1.202239 1.210600 1.236576 1.249016 1.301254 1.332775 1.384676 1.455595 1.469072 1.506103 1.701150 1.782657 22.285459 22.477123 22.506292 22.510831 22.565553 22.576600 22.584158 22.600552 22.653254 22.661460 22.666255 22.718260 22.783137 31.518665 41.552187 41.579000 29.116471 29.117775 22.046446 15.956921 15.957177 15.958317 15.958196 15.957987 15.954478 15.953855 15.954543 15.954441 15.954397 15.957902 15.958513 15.957911 2.541717 2.392752 2.022923 1.550060 1.485128 1.604954 1.538997 1.614680 1.652683 1.646734 1.458112 1.451908 1.648531 1.419230 1.194258 1.332557 1.557564 1.348683 1.172305 1.165025 1.145509 1.254486 1.185163 1.226368 1.257666 1.261736 1.357251 1.690702 1.171017 1.213934 1.578237 1.739858 1.398294 1.399969 1.278250 1.277847 1.922289 1.427439 1.621697 1.147493 1.985342 1.843170 2.253193 1.813178 1.392287 1.984661 1.895066 1.172971 1.183770 1.556433 1.103461 1.258653 1.375859 1.336348 1.273667 1.287662 0.969480 1.401667 1.354239 1.364081 1.573692 1.525341 1.196958 1.590264 1.512525 1.413272 1.504162 1.368494 1.307849 1.167850 1.489890 1.219286 1.184015 1.310468 1.113726 1.586134 1.364784 1.840855 1.351717 1.488091 1.443941 2.213850 1.400370 1.386771 1.745791 1.852246 1.397828 1.435434 1.228622 1.666134 1.691202 2.150649 1.731836 1.879649 2.223533 1.703191 1.785109 1.402659 2.169810 1.597629 2.228106 2.056755 2.465944 2.352337 2.285964 2.428158 2.116008 2.225570 1.883129 2.208588 2.217485 2.472083 1.918636 2.076302 2.150588 3.204559 2.535921 2.155634 1.995326 2.287591 2.061314 2.478713 2.581258 2.477722 2.455584 2.541873 2.869574 2.641893 2.896140 2.730556 2.743976 2.785984 2.980279 2.993027 2.970820 2.810228 3.031807 2.952303 2.873539 2.555830 2.938968 2.894305 2.788287 2.709491 2.788281 2.684152 2.648944 2.782236 2.742242 2.761679 2.831866 2.769497 2.645418 2.745474 2.756112 2.767483 2.805980 2.851414 3.274996 3.527451 5.204795 5.373232 57.409225 57.415337 57.400175 57.400931 57.407015 57.408881 57.404183 57.397010 57.386195 57.385730 57.376162 57.398212 57.382629 80.073299 105.841851 105.844124 7.063020841808D+02 PT3318.800S 2017-06-30T00:17:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.240262 -0.237830 -0.095133 -0.418510 -0.384362 -0.381551 -0.388655 -0.398335 0.050764 0.313977 -0.362411 -0.403870 -0.355192 -0.375924 0.343453 -0.565303 0.197524 0.226231 0.216901 0.208724 0.205095 0.208775 0.257971 0.212402 0.206718 0.261330 0.249143 0.244916 0.253787 0.251645 0.225777 0.251108 0.221097 0.00000 -9.95476 -9.93281 -9.92085 -9.91354 -9.91224 -9.91025 -9.90968 -9.90725 -9.90157 -9.89871 -9.89644 -0.97322 -0.93032 -0.84705 -0.78021 -0.72546 -0.69831 -0.68840 -0.68168 -0.64360 -0.61135 -0.57325 -0.55687 -0.54862 -0.52294 -0.49071 -0.48205 -0.46237 -0.43224 -0.42102 -0.41675 -0.40925 -0.40423 -0.39502 -0.38180 -0.38045 -0.37281 -0.37195 -0.36089 -0.35111 -0.33960 -0.32765 -0.32271 -0.31332 -0.30693 -0.29375 -0.28642 -0.28280 -0.28171 -0.27406 -0.23172 -0.20419 -0.19406 -0.18357 -0.05351 -0.04166 0.01050 0.03973 0.07796 0.08779 0.08967 0.09373 0.09951 0.10162 0.10829 0.11575 0.12196 0.13663 0.14381 0.14979 0.15554 0.16262 0.16405 0.16502 0.16789 0.17232 0.18452 0.18837 0.19213 0.19577 0.20668 0.21395 0.21487 0.21988 0.22655 0.22780 0.24458 0.24864 0.27111 0.27303 0.28308 0.29028 0.29314 0.29724 0.30223 0.30694 0.31109 0.31571 0.33906 0.34538 0.35172 0.35751 0.36531 0.37127 0.38322 0.39052 0.39589 0.39963 0.40626 0.42064 0.42488 0.42807 0.44004 0.44432 0.44851 0.46509 0.47010 0.47677 0.48877 0.50936 0.51268 0.52618 0.55303 0.56813 0.57302 0.60259 0.62126 0.64128 0.66472 0.68890 0.71165 0.73487 0.75147 0.77483 0.78684 0.79150 0.81600 0.84196 0.85593 0.86340 0.88921 0.90690 0.91908 0.93412 0.95756 0.96118 0.98761 1.00336 1.01915 1.02489 1.04201 1.04725 1.06005 1.06958 1.08952 1.09821 1.10602 1.12484 1.14132 1.15449 1.16868 1.20224 1.21060 1.23658 1.24902 1.30125 1.33277 1.38468 1.45560 1.46907 1.50610 1.70115 1.78266 22.28546 22.47712 22.50629 22.51083 22.56555 22.57660 22.58416 22.60055 22.65325 22.66146 22.66625 22.71826 22.78314 31.51867 41.55219 41.57900 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 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0.23622 0.51532 0.24226 0.51149 0.26381 0.51293 0.24097 0.51163 0.26604 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 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.290547 -0.264658 -0.128808 -0.404091 -0.375648 -0.373414 -0.387718 -0.415955 0.127827 0.266468 -0.318553 -0.379141 -0.369934 -0.351806 0.330505 -0.537598 0.192559 0.221254 0.208955 0.202223 0.202059 0.200074 0.266757 0.203831 0.218803 0.256049 0.249066 0.263691 0.252207 0.242414 0.224702 0.246106 0.222321 0.00000 2.33689567e-01 -1.29393121e+00 2.52264558e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5940 -3.2888 0.6412 3.4030 -69.7773 -104.5233 -93.6486 8.5303 7.0989 -0.2180 19.5391 -15.2069 -4.3322 8.5303 7.0989 -0.2180 95.8051 4.8985 -43.0457 6.7229 22.4607 20.8924 5.0607 8.5821 -20.2420 7.4676 -4604.9159 -914.7705 -384.3227 -46.0070 67.8447 -34.7927 -131.4658 -76.5295 -106.9931 -1072.9916 -968.5053 -199.8375 -41.9795 -15.1976 -15.2539 0 -709.8547741 3.648E-9 6.396E-5 14.5268306,-11.3059532,-3.2208774,6.3420405,5.2778563,-0.1620533 C01 [X(C13H17N1O2)] 0.2336896 -1.2939312 0.2522646 @ -0.000018746 -0.000174787 -0.000050697 -0.000001632 -0.000014759 0.000045921 -0.000131525 -0.000071045 0.000039412 0.000019243 -0.000018827 -0.000007891 -0.000009668 0.000027309 0.000000557 -0.000009124 0.000040516 0.000002543 0.000061237 0.000001823 -0.000025018 -0.000005794 -0.000074237 0.000009251 0.000010380 0.000284992 -0.000028744 0.000183648 0.000156261 0.000236348 0.000020230 -0.000086244 -0.000134329 -0.000224541 -0.000057332 -0.000102062 -0.000072782 -0.000014133 -0.000017888 0.000091958 -0.000058982 -0.000056707 0.000068635 0.000072213 0.000059710 -0.000021944 -0.000010950 -0.000066959 -0.000004793 0.000011580 0.000003266 -0.000006627 -0.000006282 0.000006516 -0.000003029 -0.000008202 -0.000008081 0.000000590 0.000005708 -0.000001959 0.000011808 -0.000006520 0.000017960 -0.000002801 -0.000003989 0.000007570 -0.000014683 0.000005737 -0.000006757 -0.000005624 0.000004610 0.000019243 0.000003226 -0.000000728 -0.000015407 0.000001001 -0.000003991 0.000016354 0.000020287 -0.000002319 0.000006677 0.000051300 -0.000003791 0.000013628 -0.000003944 -0.000002120 0.000000849 -0.000009255 -0.000002181 0.000012204 -0.000000479 0.000005861 0.000012558 -0.000000114 0.000005111 -0.000000781 0.000003566 -0.000000303 0.000012711 202.1445999999999 AuxInfo=1/0/N:16,4,5,6,11,12,13,14,7,8,10,15,9,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.1/rA:33O1ONCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s3;s9;s10;s10;s11;s12;s2s13s14;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000093775 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:16,4,5,6,11,12,13,14,7,8,10,15,9,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.1/rA:33O1ONCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s3;s9;s10;s10;s11;s12;s2s13s14;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18857.inp" -scrdir="/scratch/" chk=000093775-Freq.chk nprocshared=4 mem=7GB #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 000093775 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000336 0.000080 0.029249 0.011060 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.073115e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1068.9715991404 194 452 194 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:16,4,5,6,11,12,13,14,7,8,10,15,9,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.1/rA:33O1ONCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s3;s9;s10;s10;s11;s12;s2s13s14;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.429323 0.000000 2.331191 6.577043 0.000000 5.065724 8.704954 2.923341 0.000000 4.104797 8.723069 2.481285 1.547944 0.000000 4.789275 7.334627 2.493053 1.548023 2.548186 0.000000 2.787690 8.013684 1.481506 2.552687 1.545176 2.961041 0.000000 3.692552 6.513113 1.480851 2.542480 2.941944 1.545251 2.481654 0.000000 1.277183 5.742492 1.396754 4.287963 3.653947 3.720675 2.479534 2.561841 0.000000 2.412653 4.239506 2.498510 5.161646 4.821304 4.183556 3.855176 3.033163 1.506204 0.000000 3.614596 3.681721 3.082598 5.132932 5.049931 3.917904 4.479786 3.179240 2.576264 1.422417 0.000000 2.913541 3.757477 3.691640 6.476841 6.093560 5.502577 4.951240 4.215481 2.505194 1.415783 2.438958 0.000000 4.778472 2.381558 4.461985 6.398725 6.423203 5.067925 5.879503 4.395687 3.857536 2.459825 1.405156 2.819661 0.000000 4.279612 2.497425 4.909684 7.528975 7.283427 6.381307 6.253913 5.199093 3.817695 2.463908 2.828709 1.410166 2.457904 0.000000 5.050000 1.401350 5.217432 7.491518 7.421373 6.193110 6.642634 5.268678 4.343795 2.841426 2.443199 2.441152 1.418268 1.418697 0.000000 7.125120 1.465849 7.580017 9.906983 9.854181 8.569483 8.993121 7.598614 6.609772 5.147597 4.895196 4.300508 3.725827 2.891458 2.453532 0.000000 5.465369 9.286597 3.350680 1.110113 2.180848 2.179612 2.840439 2.831628 4.743129 5.682028 5.809627 6.893246 7.066369 7.987177 8.058990 10.419165 0.000000 6.004956 9.359545 3.922403 1.106185 2.195115 2.194257 3.514447 3.506296 5.237556 6.032496 5.821166 7.394629 7.017247 8.379931 8.211516 10.631967 1.779758 0.000000 4.130047 8.438135 2.769790 2.186289 1.107533 2.844437 2.172213 3.367471 3.699170 4.726746 4.776596 6.050957 6.104719 7.160606 7.180702 9.622632 3.095739 2.507072 0.000000 4.762605 9.792297 3.431932 2.195215 1.106802 3.511719 2.175770 3.936774 4.530907 5.808908 6.124573 7.021156 7.506639 8.265243 8.474300 10.895414 2.493224 2.556544 1.784209 0.000000 5.748234 7.596981 3.441626 2.196547 3.512103 1.106932 3.951926 2.178381 4.618090 4.886404 4.486535 6.124178 5.449309 6.867302 6.570268 8.840775 2.488632 2.561066 3.866334 4.359339 0.000000 4.857187 6.907642 2.790472 2.186092 2.848622 1.108332 3.393345 2.178244 3.779111 4.043388 3.484234 5.428779 4.567518 6.192528 5.828148 8.226850 3.094499 2.502125 2.698100 3.866218 1.785863 0.000000 2.301010 8.193158 2.096431 3.523838 2.211721 3.952059 1.101486 3.406155 2.508793 3.988106 4.772705 4.942460 6.151924 6.293484 6.805936 9.093355 3.863921 4.374429 2.501461 2.564802 4.989607 4.203189 0.000000 3.323793 8.595950 2.126780 2.844899 2.188338 3.378077 1.111958 2.763783 3.096965 4.451707 5.201418 5.392404 6.564756 6.720872 7.222971 9.495874 2.682080 3.859081 3.093203 2.490358 4.180811 4.077041 1.786055 0.000000 4.132685 7.184902 2.113300 2.807142 3.329758 2.176247 2.733606 1.113374 3.163892 3.745307 4.102862 4.714452 5.242026 5.733285 5.954351 8.159707 2.640635 3.826158 4.029281 4.134401 2.485123 3.090653 3.713222 2.545754 0.000000 3.932462 5.534340 2.123307 3.510682 3.947571 2.201590 3.423971 1.099768 2.682940 2.562625 2.488994 3.644537 3.516646 4.413553 4.355217 6.629418 3.840073 4.363170 4.200119 4.985312 2.540133 2.514814 4.211678 3.744605 1.782488 0.000000 3.913770 4.543683 2.871616 4.367520 4.384050 3.162604 4.134375 2.835846 2.810292 2.185513 1.095818 3.434986 2.162710 3.923940 3.432049 5.853059 5.165130 4.927212 4.011948 5.474678 3.769490 2.527548 4.537808 4.951703 3.898030 2.352683 0.000000 2.653417 4.665358 3.924351 6.821912 6.294546 6.027630 4.975431 4.635175 2.669083 2.162348 3.425032 1.094927 3.913850 2.178187 3.437913 4.969892 7.130561 7.807140 6.354368 7.113690 6.700011 6.084457 4.825549 5.276873 4.957262 4.242964 4.331887 0.000000 5.723939 2.559477 5.182025 6.726309 6.890162 5.341627 6.559751 4.949781 4.756615 3.459306 2.185994 3.913267 1.094100 3.439226 2.167095 4.022246 7.458259 7.201142 6.486729 7.984067 5.599183 4.700594 6.896024 7.290659 5.844006 4.067321 2.511664 5.007200 0.000000 4.949880 2.790053 5.827108 8.522314 8.238126 7.402171 7.115610 6.150017 4.673729 3.447261 3.922473 2.169252 3.456326 1.093884 2.194480 2.589748 8.922782 9.407192 8.151826 9.184642 7.867953 7.263223 7.088147 7.504692 6.581111 5.375632 5.017608 2.501545 4.349619 0.000000 6.913085 2.133812 7.696273 10.186325 9.965153 8.942704 9.038077 7.922724 6.585252 5.202020 5.124918 4.224625 4.091554 2.878385 2.777622 1.107110 10.728065 10.936454 9.688949 10.966461 9.334249 8.576975 9.003437 9.574708 8.510973 7.037897 6.116625 4.755802 4.509904 2.383549 0.000000 8.166687 2.048549 8.525332 10.722018 10.739204 9.335512 9.955838 8.460784 7.609566 6.125226 5.714559 5.365813 4.429704 3.963253 3.328027 1.099726 11.260027 11.389888 10.467615 11.799135 9.537408 8.937834 10.086662 10.482167 9.043511 7.456352 6.592037 6.065657 4.484672 3.683776 1.804619 0.000000 7.136427 2.133872 7.550080 9.917011 9.920054 8.579298 8.964916 7.492292 6.612812 5.199311 5.128944 4.228862 4.100722 2.878286 2.778754 1.107248 10.318827 10.706863 9.811198 10.947581 8.794005 8.375586 9.114024 9.345283 7.913333 6.510200 6.133563 4.774627 4.531164 2.386059 1.809956 1.804772 0.000000 C13H17NO2 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 0 202.1445999999999 AuxInfo=1/0/N:16,4,5,6,11,12,13,14,7,8,10,15,9,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.1/rA:33O1ONCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s3;s9;s10;s10;s11;s12;s2s13s14;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3325116 0.2400158 0.2130551 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= 8515 NPrTT= 43165 LenC2= 7604 LenP2D= 25115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.68D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -709.555228209415 -709.455617161478 0.099611047938 -709.696162483228 -0.240545321750 -709.798388731162 -0.102226247934 -709.848400976685 -0.050012245523 -709.854102930579 -0.005701953894 -709.854612205798 -0.000509275219 -709.854687330559 -0.000075124761 -709.854701379458 -0.000014048899 -709.854720226290 -0.000018846832 -709.854719434635 0.000000791655 -709.854720640683 -0.000001206048 -709.854720662400 -0.000000021717 -709.854720739548 -0.000000077149 -709.854720744618 -0.000000005069 -709.854720744744 -0.000000000126 -709.854720744788 -0.000000000044 -709.854720744779 0.000000000010 -709.854720745 18 7.063023008469e+02 -3.791890712375e+03 1.306762091643e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 939524096 MDV= 760491851 LenX= 760491851 LenY= 760453774 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615137. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.97D-15 1.00D-09 XBig12= 3.73D+02 1.08D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.97D-15 1.00D-09 XBig12= 1.27D+02 2.25D+00. 99 vectors produced by pass 2 Test12= 7.97D-15 1.00D-09 XBig12= 3.88D-01 7.49D-02. 99 vectors produced by pass 3 Test12= 7.97D-15 1.00D-09 XBig12= 1.92D-04 1.34D-03. 56 vectors produced by pass 4 Test12= 7.97D-15 1.00D-09 XBig12= 1.79D-08 1.51D-05. 5 vectors produced by pass 5 Test12= 7.97D-15 1.00D-09 XBig12= 2.62D-12 1.25D-07. 2 vectors produced by pass 6 Test12= 7.97D-15 1.00D-09 XBig12= 9.66D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 459 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.742 -3.173 144.332 3.185 7.409 98.555 354.586 -15.858 299.941 3.519 23.232 170.278 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1923.700S 2017-06-30T00:25:35.000+02:00 -18.79773 -18.71745 -14.02131 -9.98732 -9.97022 -9.95477 -9.93280 -9.92085 -9.91354 -9.91224 -9.91025 -9.90969 -9.90725 -9.90156 -9.89871 -9.89643 -0.97322 -0.93031 -0.84705 -0.78022 -0.72546 -0.69831 -0.68840 -0.68168 -0.64360 -0.61135 -0.57324 -0.55687 -0.54862 -0.52293 -0.49071 -0.48205 -0.46237 -0.43224 -0.42101 -0.41675 -0.40925 -0.40423 -0.39502 -0.38180 -0.38045 -0.37281 -0.37195 -0.36089 -0.35112 -0.33960 -0.32765 -0.32271 -0.31332 -0.30693 -0.29375 -0.28642 -0.28280 -0.28171 -0.27406 -0.23172 -0.20419 -0.19405 -0.18357 -0.05351 -0.04166 0.01050 0.03972 0.07796 0.08779 0.08967 0.09373 0.09952 0.10162 0.10828 0.11575 0.12196 0.13664 0.14381 0.14979 0.15554 0.16263 0.16405 0.16501 0.16789 0.17232 0.18452 0.18837 0.19214 0.19578 0.20668 0.21394 0.21486 0.21987 0.22652 0.22780 0.24459 0.24863 0.27109 0.27301 0.28308 0.29029 0.29314 0.29722 0.30221 0.30694 0.31111 0.31572 0.33906 0.34540 0.35173 0.35753 0.36532 0.37125 0.38323 0.39051 0.39589 0.39963 0.40629 0.42065 0.42495 0.42806 0.44003 0.44430 0.44852 0.46512 0.47010 0.47677 0.48877 0.50937 0.51268 0.52620 0.55302 0.56814 0.57303 0.60259 0.62127 0.64129 0.66471 0.68889 0.71166 0.73487 0.75148 0.77485 0.78685 0.79153 0.81601 0.84198 0.85594 0.86342 0.88922 0.90691 0.91908 0.93412 0.95755 0.96116 0.98761 1.00337 1.01916 1.02488 1.04202 1.04724 1.06005 1.06959 1.08952 1.09822 1.10602 1.12485 1.14132 1.15449 1.16869 1.20224 1.21058 1.23656 1.24902 1.30124 1.33278 1.38467 1.45559 1.46908 1.50611 1.70115 1.78266 22.28546 22.47713 22.50629 22.51083 22.56555 22.57660 22.58416 22.60056 22.65325 22.66147 22.66626 22.71826 22.78313 31.51868 41.55219 41.57900 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 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.290556 -0.264684 -0.128720 -0.404155 -0.375427 -0.373360 -0.387921 -0.415857 0.127792 0.266627 -0.318753 -0.379091 -0.369866 -0.351970 0.330597 -0.537626 0.192533 0.221244 0.208895 0.202189 0.202053 0.200041 0.266765 0.203879 0.218756 0.256033 0.249104 0.263687 0.252179 0.242460 0.224715 0.246105 0.222331 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C C C C C C C C C C -0.290556 -0.264684 -0.128720 0.009621 0.035657 0.028734 0.082723 0.058932 0.127792 0.266627 -0.069649 -0.115404 -0.117687 -0.109509 0.330597 0.155525 0.00000 2.08376150e-01 -1.10394503e+00 7.28563347e-01 2.29741604e+02 -3.17323857e+00 1.44331949e+02 3.18484308e+00 7.40945826e+00 9.85554520e+01 -10.5641 -6.5643 -0.0007 -0.0007 -0.0005 3.2399 38.3568 51.7028 60.2413 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.3541 51.6445 60.1881 83.3496 103.0888 157.9786 179.1322 218.7496 232.0624 256.8011 276.6002 296.2214 325.8444 366.3151 399.3242 422.1903 436.7211 457.8800 477.4870 514.8993 560.5502 577.6480 627.0927 664.8245 691.7015 754.0740 771.2767 805.7549 821.2050 823.3945 839.8708 847.5108 877.9141 914.5177 949.3309 957.0626 971.9512 985.3822 994.9172 1007.7850 1040.1904 1087.3489 1104.6355 1112.2882 1112.3593 1124.7099 1153.4246 1156.8984 1163.9436 1176.9819 1230.1998 1234.3097 1252.0864 1262.5937 1268.7307 1300.4975 1325.3117 1336.0978 1342.2982 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