Gaussian 09 GINC-KIMIK2023 CBGUSER 000191594 EM64L-G09RevD.01 20-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 214.1106999999999 0 1 AuxInfo=1/0/N:11,12,14,15,10,16,9,8,7,13,6,5,2,1,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,16.1/rA:29OOOO1ONCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s6s7;s8;s10;s10;s3s4s9;s11;s12;s5s14s15;s7;s8;s9;s11;s12;s6;s6;s1;s2;s14;s15;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30917.inp" -scrdir="/scratch/" chk=000191594.chk nprocshared=4 mem=7GB #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 000191594 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 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 (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 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 7 24 8 25 13 28 13 16 29 9 22 23 8 9 17 10 18 13 19 11 12 14 20 15 21 16 26 16 27 1.42 0.999 1.4347 0.9867 1.3776 0.9952 1.2041 1.3723 0.9892 1.4743 1.0222 1.0191 1.5555 1.5592 1.1184 1.5076 1.1215 1.5303 1.1297 1.4053 1.4042 1.3918 1.0945 1.3947 1.0942 1.4058 1.0882 1.4028 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 13 16 9 9 22 1 1 1 8 8 9 2 2 2 7 7 10 6 6 6 7 7 13 8 8 11 10 10 14 10 10 15 3 3 4 11 11 16 12 12 16 5 5 14 1 2 3 5 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 14 14 14 15 15 15 16 16 16 24 25 28 29 22 23 23 8 9 17 9 17 17 7 10 18 10 18 18 7 13 19 13 19 19 11 12 12 14 20 20 15 21 21 4 9 9 16 26 26 16 27 27 14 15 15 110.6356 110.5934 113.0308 112.2721 110.5778 111.0827 107.2584 109.5285 110.5453 102.9512 110.5648 112.5912 110.4245 106.5922 111.3702 101.4811 114.2766 111.3925 110.9084 110.3926 112.8894 107.9844 109.7675 109.0942 106.5665 122.3426 117.9303 119.702 120.5967 120.78 118.6227 120.8983 119.2515 119.85 120.6075 109.5579 129.7913 118.4804 121.8214 119.6981 118.1383 120.6132 121.2481 115.1848 122.6325 122.1828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 25 25 25 28 28 29 29 22 22 22 23 23 23 1 1 1 9 9 9 17 17 17 1 1 1 8 8 8 17 17 17 2 2 7 7 18 18 6 6 7 7 19 19 8 8 12 12 8 8 11 11 10 10 20 20 10 10 21 21 11 11 26 26 12 12 27 27 1 1 1 2 2 2 3 3 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 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 7 7 7 8 8 8 13 13 16 16 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 8 9 17 7 10 18 4 9 14 15 7 13 19 7 13 19 2 10 18 2 10 18 2 10 18 6 13 19 6 13 19 6 13 19 11 12 11 12 11 12 3 4 3 4 3 4 14 20 14 20 15 21 15 21 16 26 16 26 16 27 16 27 5 15 5 15 5 14 5 14 30.6049 -91.4649 150.592 64.4888 -60.7702 -178.8385 -2.2533 179.9153 179.8575 -0.1292 -53.9755 69.2962 -173.1584 -172.9469 -49.6752 67.8702 17.241 140.711 -92.6229 139.2991 -97.2309 29.4353 -96.6587 26.8112 153.4774 38.365 -86.7026 156.8723 -83.094 151.8383 35.4132 151.6288 26.5612 -89.864 147.1593 -34.6678 26.3039 -155.5232 -100.6127 77.5602 179.6691 2.0984 -56.7132 125.716 61.293 -116.2777 178.3481 -1.9152 0.2066 179.9432 -178.6692 1.4652 -0.4463 179.6881 0.0647 179.9975 -179.6776 0.2553 0.3997 -179.8073 -179.7355 0.0575 179.9056 -0.1077 -0.0287 179.958 179.8632 -0.1226 0.0716 -179.9141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 174 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6793 LenP2D= 22759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.98D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00257 0.00361 0.00398 0.00486 0.00678 0.01291 0.01653 0.01978 0.01987 0.02043 0.02046 0.02092 0.02101 0.02115 0.02121 0.02147 0.02203 0.03405 0.03729 0.04479 0.04617 0.05460 0.05710 0.05911 0.06356 0.06782 0.07384 0.08667 0.14542 0.14834 0.15718 0.15885 0.16006 0.16012 0.16047 0.16165 0.16222 0.16757 0.17201 0.17558 0.18758 0.20201 0.21251 0.22114 0.22495 0.22757 0.23984 0.24547 0.24812 0.25141 0.26657 0.28302 0.30552 0.30757 0.31516 0.31928 0.32705 0.33500 0.34353 0.34881 0.35021 0.35383 0.36203 0.39972 0.41750 0.41999 0.43955 0.44536 0.44778 0.45259 0.45418 0.46176 0.47634 0.48086 0.48432 0.48913 0.49678 0.50254 0.50839 0.94051 RFO step: Lambda=-6.32342945D-08. 1 2 0.00106031 0.00000061 0.00000048 0.00000018 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 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 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 2.77348 1.87930 2.81185 1.86901 2.64880 1.88120 2.35847 2.65591 1.86965 2.77176 1.94415 1.93916 2.92701 2.91830 2.09297 2.86683 2.09256 2.91951 2.09417 2.68482 2.67592 2.65986 2.07008 2.66752 2.07211 2.67424 2.06740 2.67605 2.07473 1.85169 1.90591 1.91033 1.93646 1.92185 1.96864 1.93220 1.90834 1.85383 1.92729 1.95998 1.90362 1.91055 1.78462 1.96071 1.92234 1.98122 1.88453 1.92485 1.91924 1.97686 1.91735 1.92524 1.86991 1.85118 2.11270 2.09677 2.07360 2.11035 2.08060 2.09215 2.11004 2.08210 2.09096 2.13575 1.94777 2.19848 2.08605 2.12291 2.07423 2.08462 2.09706 2.10149 2.03661 2.14487 2.10169 -0.76478 -2.88344 1.32983 -3.09659 1.05642 -1.09672 -0.03535 -3.12739 3.13522 -0.01031 -0.90809 1.25486 -2.96197 -3.07612 -0.91318 1.15318 0.92357 3.03967 -1.10384 2.97668 -1.19040 0.94927 -1.18551 0.93060 3.07027 1.04216 -1.15050 3.12525 -1.04308 3.04745 1.04002 3.12307 0.93041 -1.07702 0.69828 -2.45996 -1.31592 1.80903 2.85002 -0.30822 -3.08919 0.10411 -0.92953 2.26377 1.08969 -2.00020 3.12558 -0.03042 0.00042 3.12760 -3.12094 0.00667 0.00437 3.13198 -0.00399 3.13824 -3.13108 0.01115 -0.00549 3.14117 -3.13304 0.01362 3.14061 0.00285 -0.00160 -3.13936 -3.13568 0.00184 0.00084 3.13835 -0.00006 0.00001 -0.00001 0.00000 -0.00009 0.00000 0.00006 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00006 -0.00001 -0.00002 -0.00004 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00010 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00002 0.00002 -0.00007 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00011 0.00009 -0.00006 0.00000 -0.00001 0.00000 -0.00002 0.00007 0.00001 0.00009 -0.00004 -0.00013 0.00000 -0.00001 0.00006 0.00016 -0.00024 0.00003 0.00002 0.00003 0.00000 0.00003 0.00002 0.00000 -0.00008 -0.00007 0.00006 0.00001 -0.00001 -0.00010 0.00010 0.00000 0.00005 -0.00005 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00016 -0.00016 -0.00022 0.00148 0.00174 0.00157 -0.00001 0.00014 -0.00005 -0.00005 0.00039 0.00043 0.00035 0.00042 0.00047 0.00039 -0.00005 -0.00011 -0.00023 -0.00001 -0.00008 -0.00019 -0.00013 -0.00019 -0.00031 0.00014 0.00010 0.00019 0.00006 0.00003 0.00011 0.00026 0.00022 0.00030 -0.00069 -0.00076 -0.00056 -0.00062 -0.00044 -0.00050 0.00005 0.00020 0.00010 0.00025 0.00006 0.00022 -0.00010 -0.00014 -0.00004 -0.00008 0.00012 0.00023 0.00006 0.00017 -0.00003 0.00002 0.00002 0.00007 -0.00001 -0.00001 -0.00012 -0.00012 0.00007 0.00007 0.00003 0.00002 -0.00005 -0.00005 -0.00006 -0.00006 -0.00019 0.00002 -0.00003 -0.00003 -0.00024 -0.00001 0.00004 -0.00007 -0.00002 0.00003 -0.00002 -0.00002 0.00011 0.00009 0.00003 0.00005 -0.00001 0.00005 -0.00003 -0.00002 -0.00005 -0.00005 0.00001 0.00004 0.00000 0.00004 0.00000 -0.00003 0.00000 -0.00005 0.00005 0.00013 0.00003 0.00008 0.00001 0.00003 -0.00003 -0.00019 0.00012 0.00008 0.00001 0.00000 0.00019 -0.00005 -0.00006 0.00000 -0.00011 0.00004 -0.00008 -0.00005 -0.00001 0.00000 0.00005 0.00010 0.00008 -0.00010 0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00009 -0.00008 0.00004 0.00009 -0.00012 0.00002 0.00003 -0.00004 0.00000 -0.00003 0.00003 -0.00003 0.00005 -0.00002 -0.00010 -0.00008 -0.00003 0.00045 0.00036 0.00040 0.00008 0.00002 0.00016 0.00008 0.00018 0.00008 0.00017 0.00007 -0.00003 0.00006 -0.00017 -0.00011 -0.00014 -0.00036 -0.00030 -0.00034 -0.00030 -0.00024 -0.00028 0.00045 0.00057 0.00042 0.00055 0.00067 0.00052 0.00048 0.00060 0.00046 -0.00019 -0.00031 -0.00040 -0.00052 -0.00028 -0.00040 0.00100 0.00094 0.00086 0.00079 0.00097 0.00091 -0.00030 -0.00035 -0.00017 -0.00023 0.00029 0.00027 0.00017 0.00015 0.00007 -0.00005 0.00013 0.00001 -0.00007 -0.00002 -0.00005 0.00000 -0.00005 0.00003 0.00007 0.00015 0.00006 -0.00003 0.00000 -0.00009 -0.00019 0.00000 -0.00014 -0.00002 -0.00022 0.00000 0.00006 -0.00005 -0.00001 0.00006 -0.00001 -0.00001 0.00012 0.00005 0.00006 0.00003 0.00001 -0.00001 -0.00001 -0.00003 -0.00008 -0.00006 0.00002 0.00006 0.00001 0.00005 0.00000 -0.00004 -0.00001 0.00005 0.00014 0.00007 0.00003 0.00007 0.00001 0.00001 0.00005 -0.00017 0.00021 0.00004 -0.00012 0.00000 0.00018 0.00000 0.00009 -0.00024 -0.00009 0.00006 -0.00005 -0.00005 0.00002 0.00002 0.00005 0.00002 0.00001 -0.00005 0.00004 -0.00002 -0.00012 0.00014 -0.00001 0.00014 -0.00013 0.00001 0.00010 -0.00011 0.00002 0.00003 -0.00005 -0.00001 -0.00003 0.00005 -0.00004 0.00006 -0.00002 -0.00026 -0.00024 -0.00025 0.00193 0.00211 0.00196 0.00007 0.00016 0.00011 0.00002 0.00057 0.00051 0.00052 0.00050 0.00044 0.00045 -0.00022 -0.00022 -0.00037 -0.00037 -0.00038 -0.00053 -0.00043 -0.00044 -0.00059 0.00059 0.00067 0.00061 0.00061 0.00070 0.00064 0.00074 0.00082 0.00076 -0.00088 -0.00107 -0.00095 -0.00114 -0.00071 -0.00090 0.00105 0.00113 0.00096 0.00104 0.00104 0.00113 -0.00040 -0.00050 -0.00022 -0.00031 0.00042 0.00050 0.00024 0.00032 0.00005 -0.00003 0.00015 0.00007 -0.00009 -0.00003 -0.00018 -0.00011 0.00002 0.00010 0.00010 0.00018 0.00000 -0.00008 -0.00006 -0.00015 2.77329 1.87930 2.81171 1.86900 2.64858 1.88120 2.35853 2.65585 1.86964 2.77182 1.94414 1.93915 2.92713 2.91835 2.09303 2.86686 2.09257 2.91949 2.09416 2.68479 2.67585 2.65980 2.07009 2.66758 2.07212 2.67429 2.06740 2.67601 2.07473 1.85175 1.90604 1.91040 1.93649 1.92192 1.96865 1.93220 1.90839 1.85366 1.92750 1.96002 1.90350 1.91054 1.78479 1.96072 1.92244 1.98098 1.88445 1.92490 1.91919 1.97682 1.91737 1.92526 1.86996 1.85120 2.11271 2.09672 2.07364 2.11033 2.08048 2.09229 2.11003 2.08225 2.09082 2.13576 1.94787 2.19836 2.08607 2.12294 2.07418 2.08461 2.09703 2.10154 2.03658 2.14493 2.10168 -0.76504 -2.88368 1.32958 -3.09465 1.05853 -1.09476 -0.03527 -3.12723 3.13533 -0.01028 -0.90752 1.25537 -2.96145 -3.07562 -0.91273 1.15363 0.92335 3.03945 -1.10421 2.97630 -1.19078 0.94874 -1.18594 0.93016 3.06968 1.04274 -1.14983 3.12586 -1.04246 3.04815 1.04066 3.12381 0.93124 -1.07626 0.69740 -2.46103 -1.31687 1.80789 2.84931 -0.30912 -3.08814 0.10525 -0.92857 2.26482 1.09072 -1.99907 3.12518 -0.03092 0.00020 3.12729 -3.12053 0.00717 0.00460 3.13230 -0.00394 3.13822 -3.13093 0.01122 -0.00558 3.14114 -3.13321 0.01351 3.14063 0.00295 -0.00151 -3.13919 -3.13567 0.00176 0.00078 3.13821 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000015 0.003403 0.001060 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.188875e-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 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 7 24 8 25 13 28 13 16 29 9 22 23 8 9 17 10 18 13 19 11 12 14 20 15 21 16 26 16 27 1.4677 0.9945 1.488 0.989 1.4017 0.9955 1.248 1.4054 0.9894 1.4668 1.0288 1.0262 1.5489 1.5443 1.1076 1.5171 1.1073 1.5449 1.1082 1.4207 1.416 1.4075 1.0954 1.4116 1.0965 1.4151 1.094 1.4161 1.0979 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 7 8 13 16 9 9 22 1 1 1 8 8 9 2 2 2 7 7 10 6 6 6 7 7 13 8 8 11 10 10 14 10 10 15 3 3 4 11 11 16 12 12 16 5 5 14 1 2 3 5 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 14 14 14 15 15 15 16 16 16 24 25 28 29 22 23 23 8 9 17 9 17 17 7 10 18 10 18 18 7 13 19 13 19 19 11 12 12 14 20 20 15 21 21 4 9 9 16 26 26 16 27 27 14 15 15 106.0942 109.2004 109.4541 110.9512 110.1141 112.795 110.7067 109.3398 106.2167 110.4253 112.2987 109.0692 109.4663 102.2509 112.3407 110.1422 113.5154 107.9758 110.2857 109.9645 113.266 109.8559 110.3084 107.1378 106.0647 121.0488 120.136 118.8085 120.9141 119.2097 119.8711 120.8964 119.2958 119.803 122.3693 111.599 125.9634 119.5219 121.6337 118.8444 119.4399 120.1528 120.4067 116.6894 122.892 120.4182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 24 24 24 25 25 25 28 28 29 29 22 22 22 23 23 23 1 1 1 9 9 9 17 17 17 1 1 1 8 8 8 17 17 17 2 2 7 7 18 18 6 6 7 7 19 19 8 8 12 12 8 8 11 11 10 10 20 20 10 10 21 21 11 11 26 26 12 12 27 1 1 1 2 2 2 3 3 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 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 7 7 7 8 8 8 13 13 16 16 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 8 9 17 7 10 18 4 9 14 15 7 13 19 7 13 19 2 10 18 2 10 18 2 10 18 6 13 19 6 13 19 6 13 19 11 12 11 12 11 12 3 4 3 4 3 4 14 20 14 20 15 21 15 21 16 26 16 26 16 27 16 27 5 15 5 15 5 14 5 -43.8186 -165.209 76.1934 -177.4213 60.5285 -62.8376 -2.0251 -179.1862 179.6349 -0.5906 -52.0295 71.898 -169.7083 -176.2487 -52.3212 66.0725 52.9164 174.1604 -63.2455 170.551 -68.2051 54.3891 -67.9245 53.3195 175.9136 59.7111 -65.9189 179.0638 -59.7639 174.6061 59.5888 178.9389 53.3088 -61.7085 40.0084 -140.9456 -75.3965 103.6495 163.2942 -17.6598 -176.9974 5.9651 -53.258 129.7045 62.4345 -114.603 179.0824 -1.7431 0.024 179.1985 -178.8169 0.3822 0.2503 179.4495 -0.2286 179.8081 -179.3978 0.639 -0.3147 179.9755 -179.5098 0.7804 179.9438 0.1635 -0.0919 -179.8723 -179.6611 0.1052 0.048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1106999999999 AuxInfo=1/0/N:11,12,14,15,10,16,9,8,7,13,6,5,2,1,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,16.1/rA:29OOOO1ONCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s6s7;s8;s10;s10;s3s4s9;s11;s12;s5s14s15;s7;s8;s9;s11;s12;s6;s6;s1;s2;s14;s15;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.473824 0.000000 3.771333 5.151987 0.000000 3.892093 5.875120 2.244317 0.000000 7.642727 6.318770 6.766966 8.811310 0.000000 2.721722 3.989663 3.692491 2.907060 8.305054 0.000000 1.420040 2.398443 2.844594 3.548703 6.475939 2.491300 0.000000 2.431654 1.434684 4.019737 4.924117 5.654872 3.226076 1.555525 0.000000 2.449853 3.657846 2.377193 2.479987 7.102274 1.474262 1.559218 2.560224 0.000000 3.680944 2.430492 4.197703 5.661090 4.147805 4.444149 2.573064 1.507551 3.455391 0.000000 4.280718 3.687873 3.469770 5.310062 3.621882 4.784819 2.967398 2.552310 3.505579 1.405283 0.000000 4.710703 2.797026 5.577304 7.053610 3.678846 5.615612 3.823486 2.495519 4.785440 1.404206 2.429429 0.000000 3.202043 4.901183 1.377612 1.204136 7.645378 2.504043 2.527231 3.843729 1.530291 4.474183 4.113613 5.872626 0.000000 5.618346 4.809485 4.448403 6.465989 2.345503 6.134245 4.342351 3.825635 4.841618 2.429585 1.391778 2.809544 5.301206 0.000000 5.959295 4.161483 6.254254 7.979576 2.434570 6.814391 4.977454 3.792489 5.850578 2.434839 2.816836 1.394716 6.776687 2.458573 0.000000 6.315734 4.973895 5.758807 7.702009 1.372322 7.009135 5.158973 4.284028 5.846989 2.777538 2.404009 2.399641 6.511243 1.405784 1.402755 0.000000 1.994772 3.003518 2.362055 3.612768 6.102803 3.409398 1.118365 2.237628 2.213360 2.684715 2.691623 3.949004 2.560982 3.942510 4.900797 4.871389 0.000000 2.993268 1.989126 4.514848 5.097409 6.126120 2.891740 2.224880 1.121507 2.622589 2.176522 3.168403 2.942563 4.104411 4.380162 4.223648 4.780798 3.133436 0.000000 3.377809 3.947748 2.619132 3.129839 6.473565 2.116151 2.204488 2.617815 1.129689 3.150837 3.037504 4.439499 2.145651 4.264578 5.371038 5.272730 2.758751 2.462851 0.000000 3.999959 4.063341 2.409676 4.329082 4.487511 4.257162 2.633242 2.792115 2.846921 2.178761 1.094511 3.427477 3.158087 2.143469 3.911298 3.393217 2.244133 3.371354 2.436243 0.000000 4.760862 2.461205 6.295947 7.543019 4.584011 5.765240 4.137265 2.671948 5.176982 2.161186 3.417060 1.094219 6.408147 3.903663 2.159107 3.397534 4.447188 2.954797 4.942828 4.327970 0.000000 2.338269 4.048023 4.033403 2.994868 8.917857 1.022216 2.656333 3.587318 2.068270 4.932976 5.360665 6.074069 2.801476 6.743365 7.334033 7.596021 3.517295 3.426955 2.979085 4.836087 6.133105 0.000000 3.670043 4.985156 3.943505 2.738916 8.904362 1.019078 3.388603 4.137906 2.071916 5.237432 5.416655 6.432574 2.662902 6.706848 7.565401 7.658788 4.195371 3.711441 2.466464 4.783533 6.635083 1.643643 0.000000 0.999047 2.099886 4.621557 4.587060 7.946224 2.776937 2.003637 2.432625 2.907740 3.855688 4.714096 4.694382 3.935940 6.048088 6.035943 6.587051 2.815864 2.739438 3.717216 4.590834 4.527685 2.364867 3.764074 0.000000 2.542490 0.986691 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6.132438 7.811545 4.650786 4.369397 3.897247 8.461265 3.207275 2.517756 1.972521 6.789725 6.563341 7.194059 5.317301 4.634283 9.536584 9.580739 8.411494 6.533093 3.525423 2.375413 8.245088 0.000000 0.9250646 0.2913410 0.2368803 -13.98503 -10.03821 -9.97025 -9.96111 -9.95935 -9.95614 -9.91027 -9.90925 -9.90791 -9.90627 -9.90339 -1.04386 -0.98666 -0.97196 -0.95759 -0.93266 -0.82276 -0.78838 -0.71568 -0.69027 -0.68241 -0.63802 -0.59177 -0.56821 -0.55269 -0.54837 -0.50376 -0.48523 -0.47661 -0.46526 -0.45013 -0.43446 -0.41797 -0.41204 -0.40847 -0.39725 -0.39541 -0.38537 -0.36759 -0.36373 -0.35899 -0.35057 -0.34654 -0.32600 -0.30131 -0.29657 -0.29144 -0.28935 -0.27007 -0.25063 -0.23795 -0.23700 -0.22923 -0.20213 -0.19451 -0.04994 -0.04224 -0.03182 0.02528 0.02746 0.03269 0.05645 0.08883 0.09185 0.09672 0.10720 0.11509 0.13037 0.13190 0.14325 0.14951 0.15632 0.16514 0.17154 0.17747 0.18562 0.20251 0.20543 0.20996 0.22229 0.23676 0.24477 0.25839 0.26889 0.27563 0.29356 0.30699 0.31902 0.32740 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13227 0.85952 0.93773 0.91055 1.20828 1.01617 1.24266 0.44356 0.23044 0.47572 1.13229 0.85951 0.94141 0.90115 1.34671 1.12648 0.99027 0.55193 0.39830 0.20247 1.13229 0.85947 0.94624 0.87639 1.21043 1.02536 1.23628 0.43674 0.23877 0.47582 1.13246 0.85921 0.97597 0.82277 1.08481 1.26952 1.05687 0.20858 0.41650 0.36057 1.13226 0.85948 0.94642 0.88857 0.99555 1.18031 1.29821 0.20573 0.40816 0.51014 1.15936 0.83104 0.83898 0.78971 1.03930 1.06153 0.96875 0.29902 0.38639 0.18641 1.17442 0.81399 0.74399 0.56876 0.81964 0.87759 0.86061 0.05654 0.10617 0.14327 1.17438 0.81394 0.73928 0.59627 0.90527 0.80964 0.86008 0.06275 0.12389 0.16414 1.17435 0.81405 0.73109 0.59718 0.88535 0.81993 0.89575 0.09593 0.05871 0.13343 1.17431 0.81396 0.75122 0.39739 0.90149 0.91368 0.80692 -0.14369 -0.20863 0.20480 1.17435 0.81395 0.75054 0.56664 0.94471 0.92311 0.76408 0.16278 0.06045 0.23914 1.17436 0.81403 0.75181 0.53877 0.90857 0.95236 0.76440 0.00878 0.20737 0.22547 1.17463 0.81378 0.81291 0.22303 0.85335 0.87018 0.72929 0.10675 0.12756 0.16060 1.17431 0.81407 0.74855 0.53911 0.90458 0.94383 0.79749 0.06011 0.18223 0.23543 1.17428 0.81411 0.74331 0.53078 0.93436 0.90261 0.82092 0.18609 0.04126 0.27120 1.17444 0.81401 0.78007 0.29264 0.82150 0.90966 0.81433 -0.02818 -0.05690 0.17432 0.51037 0.21622 0.50771 0.21932 0.50221 0.23858 0.51430 0.19683 0.51306 0.21344 0.49897 0.22047 0.50506 0.21192 0.46912 0.15786 0.48508 0.16482 0.51367 0.22938 0.51833 0.25165 0.46892 0.14589 0.48389 0.16100 2.5699 -0.4449 0.6740 2.6938 -89.3217 -92.2550 -92.8758 5.5554 4.7915 1.8001 2.1625 -0.7709 -1.3916 5.5554 4.7915 1.8001 159.9638 -33.4366 9.7771 -31.5855 45.2534 33.0826 0.1541 5.8566 12.2419 12.7413 -3468.4088 -1087.0444 -449.6673 38.6899 -250.5261 190.3966 -57.5122 -360.1396 -57.3364 -857.1118 -732.1133 -282.4187 -75.7226 -162.9273 31.4220 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 0 214.1106999999999 AuxInfo=1/0/N:11,12,14,15,10,16,9,8,7,13,6,5,2,1,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,16.1/rA:29OOOO1ONCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s6s7;s8;s10;s10;s3s4s9;s11;s12;s5s14s15;s7;s8;s9;s11;s12;s6;s6;s1;s2;s14;s15;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.670108 0.000000 3.441219 5.063294 0.000000 3.642822 5.903035 2.322819 0.000000 7.929579 6.470064 7.419260 8.707498 0.000000 2.820239 4.217566 3.740681 2.879649 7.274878 0.000000 1.467662 2.364584 2.877787 3.592359 6.514557 2.466375 0.000000 2.461468 1.487967 4.299211 4.942276 5.755760 2.982656 1.548908 0.000000 2.409320 3.776263 2.438411 2.491817 6.611000 1.466755 1.544296 2.568883 0.000000 3.828403 2.496319 4.674241 5.627321 4.238884 3.752977 2.564313 1.517062 3.163730 0.000000 4.560700 2.955696 4.923274 6.367898 3.695991 4.960430 3.294168 2.557993 4.071900 1.420746 0.000000 4.781801 3.716943 5.358996 5.973923 3.749728 3.821645 3.526687 2.542376 3.575896 1.416037 2.441847 0.000000 2.936159 4.894600 1.401686 1.248049 7.630860 2.515627 2.535311 3.925146 1.544938 4.514405 5.155862 4.996366 0.000000 5.907834 4.321500 5.777246 7.297640 2.400952 5.958228 4.565788 3.853503 5.080950 2.460578 1.407539 2.826433 6.100673 0.000000 6.083143 4.880882 6.153067 6.952976 2.478362 5.044117 4.738428 3.845898 4.689893 2.459783 2.825711 1.411590 5.964296 2.457088 0.000000 6.554799 5.117779 6.335777 7.556031 1.405445 5.988646 5.158277 4.351725 5.336146 2.834805 2.438611 2.441918 6.454570 1.415147 1.416106 0.000000 2.124916 2.650145 2.477513 3.900929 6.302035 3.420242 1.107552 2.178698 2.179794 2.760744 2.989053 3.899695 2.717026 4.208850 4.902000 5.022697 0.000000 2.713413 2.138925 4.885245 5.028890 6.237352 2.566821 2.164246 1.107336 2.744432 2.166221 3.452358 2.641309 4.205573 4.616352 4.045464 4.847002 3.078698 0.000000 3.360589 4.122564 2.674589 3.119298 5.669827 2.117459 2.149771 2.771863 1.108188 2.785923 3.603596 2.951159 2.135990 4.373315 3.848213 4.470839 2.486159 3.050522 0.000000 4.335777 2.671487 4.829468 6.471607 4.571231 5.345607 3.263515 2.759461 4.335647 2.176582 1.095437 3.432733 5.238683 2.171866 3.921096 3.432620 2.719568 3.801013 4.075204 0.000000 4.737316 4.027632 5.578050 5.750402 4.647268 3.278391 3.664520 2.737451 3.460156 2.174176 3.435115 1.096516 4.941669 3.922918 2.175669 3.436471 4.298991 2.388617 2.985631 4.337216 0.000000 2.392502 4.154913 4.069110 3.011730 8.101181 1.028798 2.612843 3.199764 2.060983 4.291543 5.481636 4.548167 2.829209 6.612718 5.858663 6.768411 3.634207 2.700256 2.971144 5.715867 3.999227 0.000000 3.734651 5.230556 4.039448 2.730743 7.651230 1.026159 3.385546 3.944202 2.090609 4.524868 5.716409 4.360676 2.718732 6.579416 5.434951 6.454263 4.235209 3.500616 2.490456 6.180683 3.720062 1.690560 0.000000 0.994485 2.109692 4.216313 4.627570 8.052808 3.620105 1.988031 2.474807 3.252800 3.900016 4.509850 4.993936 3.881781 5.910102 6.292321 6.672547 2.460340 2.797763 4.087159 4.139785 5.032101 3.159207 4.589561 0.000000 3.574154 0.989039 5.987722 6.780344 6.361387 4.834166 3.252064 2.039662 4.551096 2.695051 3.116422 3.750786 5.782032 4.340257 4.823506 5.058698 3.564404 2.425420 4.789801 2.947485 4.065546 4.795520 5.826730 2.966901 0.000000 6.640613 5.002920 6.298046 8.034268 2.591323 6.928854 5.344955 4.745290 5.940548 3.460491 2.189367 3.920216 6.814365 1.094019 3.438790 2.166407 4.812544 5.591966 5.247493 2.527009 5.016702 7.557442 7.555369 6.584034 5.013381 0.000000 6.899507 5.829554 6.889802 7.462253 2.744956 5.483862 5.591592 4.721993 5.329865 3.452816 3.923611 2.180577 6.586241 3.453094 1.097902 2.187365 5.848382 4.732061 4.452858 5.018987 2.508099 6.347187 5.711850 7.167586 5.729624 4.344001 0.000000 4.146094 5.960348 0.995488 2.404440 8.250685 4.476712 3.799651 5.264617 3.307538 5.667222 5.863065 6.330295 1.971085 6.666441 7.081085 7.230299 3.384994 5.821483 3.573370 5.713853 6.523905 4.725571 4.642721 4.924571 6.906378 7.116572 7.783759 0.000000 8.413019 7.051405 7.896723 8.982667 0.989376 7.444090 6.998459 6.212121 6.929055 4.714479 4.420748 3.941413 7.982420 3.244072 2.542132 1.987099 6.901903 6.548392 5.948281 5.379050 4.669309 8.316388 7.718817 8.593267 6.916880 3.564135 2.386101 8.722828 0.000000 0.8374999 0.2842245 0.2562455 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6808 LenP2D= 22764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.70D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 182 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -818.370498347050 -818.371428546163 -0.000930199114 -818.625522378658 -0.254093832495 -818.509027689425 0.116494689233 -818.696645631253 -0.187617941828 -818.709098949025 -0.012453317772 -818.709462356857 -0.000363407832 -818.709524534242 -0.000062177385 -818.709526766845 -0.000002232603 -818.709685304160 -0.000158537315 -818.709685222874 0.000000081285 -818.709685552977 -0.000000330102 -818.709685609435 -0.000000056458 -818.709685625793 -0.000000016358 -818.709685627439 -0.000000001645 -818.709685627478 -0.000000000040 -818.709685627493 -0.000000000015 -818.709685627 17 8.157315853008e+02 -4.167619285792e+03 1.408392168869e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01106737e+00 -1.75056358e-01 2.65154381e-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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028353694 0.014929378 0.009940735 0.007598833 0.031097014 0.011354193 0.021654430 -0.017864954 0.013260217 -0.068476578 -0.003624659 -0.020518516 0.024733179 -0.013482200 0.003206517 0.004748644 -0.003232832 0.004544522 0.007972284 -0.012796645 -0.004821249 -0.001663656 -0.003068084 -0.011164929 0.001104444 -0.000492105 -0.014074472 -0.003834624 0.003438460 -0.003215673 -0.010171515 -0.005910775 -0.003378939 0.000576699 0.011135246 0.001261741 0.047962651 0.008919426 0.008624390 0.001846071 -0.000367930 0.000144695 -0.001706100 -0.001338771 -0.000509970 -0.003587244 -0.002794203 -0.001124945 0.004550306 0.005695652 -0.010517455 -0.004096989 -0.008139875 0.005591263 -0.008551484 0.001398347 0.009477599 -0.000256959 -0.000207743 0.000577738 -0.000972906 0.000318670 -0.000346322 -0.002199533 0.002869094 0.007487354 0.000345955 -0.001113060 -0.010472255 0.003383171 -0.005595054 0.001554870 0.000760541 -0.002124912 0.003407177 0.001487444 -0.003233945 -0.000083704 0.007470175 0.003185013 0.002075858 -0.001846321 0.002824763 -0.002109538 -0.000477222 -0.000423316 -0.000170903 0.068476578 0.012407839 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -818.734867804353 -818.734903894663 -0.000036090309 -818.734903027863 0.000000866800 -818.734936460885 -0.000033433022 -818.734936257820 0.000000203066 -818.734936687020 -0.000000429201 -818.734936818639 -0.000000131619 -818.734936846853 -0.000000028214 -818.734936847734 -0.000000000881 -818.734936847813 -0.000000000079 -818.734936847798 0.000000000014 -818.734936848 11 8.149808966764e+02 -4.149122249593e+03 1.399809703325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 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 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 -18.809717 -18.801055 -18.776817 -18.766773 -18.756236 -13.977501 -10.032894 -9.977756 -9.960340 -9.957867 -9.951413 -9.919134 -9.917736 -9.917431 -9.915178 -9.912160 -1.015382 -0.978679 -0.949546 -0.936172 -0.920088 -0.814320 -0.786788 -0.714698 -0.688755 -0.677927 -0.637565 -0.580991 -0.566300 -0.546007 -0.528308 -0.501869 -0.488766 -0.469860 -0.456604 -0.433785 -0.423928 -0.415103 -0.414531 -0.402712 -0.391511 -0.385986 -0.383039 -0.367574 -0.361031 -0.348038 -0.337022 -0.335441 -0.327979 -0.305968 -0.302466 -0.298499 -0.281964 -0.275251 -0.244586 -0.236932 -0.234023 -0.222397 -0.201742 -0.190456 -0.051474 -0.046861 -0.042079 0.024892 0.032353 0.037993 0.060789 0.080325 0.083568 0.098740 0.116324 0.124152 0.126971 0.134630 0.136124 0.144783 0.149010 0.159005 0.161899 0.166177 0.176424 0.186121 0.195851 0.199286 0.211157 0.230303 0.240929 0.254702 0.270206 0.282419 0.291496 0.304800 0.310017 0.322618 0.326956 0.338324 0.340610 0.343570 0.360085 0.362539 0.373413 0.377213 0.390966 0.399750 0.400475 0.412446 0.418570 0.428888 0.435816 0.452121 0.468882 0.478671 0.483651 0.495528 0.499412 0.518337 0.520926 0.541960 0.575229 0.581904 0.602828 0.611562 0.617165 0.619940 0.638678 0.647283 0.681307 0.694005 0.698138 0.705767 0.715487 0.741540 0.758299 0.761553 0.790871 0.800860 0.830564 0.835616 0.851660 0.861205 0.876891 0.894215 0.906202 0.934551 0.953984 0.965756 0.973226 0.981849 1.001390 1.014951 1.032847 1.043623 1.066066 1.097267 1.119465 1.127441 1.167811 1.173013 1.193534 1.258584 1.316431 1.339205 1.366189 1.466010 1.492053 1.579802 1.675859 1.708549 1.719837 1.760320 22.282851 22.407576 22.507178 22.560138 22.570815 22.619850 22.643639 22.660500 22.703109 22.771305 31.485823 41.450811 41.508018 41.514321 41.524669 41.533893 29.116182 29.116915 29.118378 29.117184 29.118223 22.049126 15.956838 15.957487 15.957993 15.958422 15.957341 15.954785 15.954637 15.954650 15.954796 15.954614 2.511015 2.582813 2.413417 2.852278 2.618197 1.829407 1.559752 1.721526 1.607894 1.752106 1.765155 1.665792 1.685239 1.742997 1.650097 1.450064 1.290198 1.519955 1.456058 1.458312 1.580274 2.355807 1.644617 1.334309 1.614048 1.205757 1.730803 1.383350 1.523543 1.553479 2.167651 1.972154 1.681004 1.922074 1.669089 1.912861 2.024375 2.395307 1.983220 1.421681 2.354864 2.176506 1.780303 1.773530 1.760994 1.924899 1.706293 1.472148 1.642793 1.560990 1.485242 1.589298 1.621990 1.729420 1.689995 1.479578 1.436737 1.701619 1.454819 2.215793 1.387462 2.292943 1.678323 1.745341 1.769888 1.517282 1.765757 1.807925 1.031880 1.734828 1.595029 1.659127 2.094364 1.462670 1.474991 1.435041 1.644987 1.594642 1.414341 1.688944 1.759848 1.923574 1.789530 1.858691 1.921186 1.600409 2.029647 1.712860 1.889625 2.146687 1.772985 2.141535 1.918135 2.257496 2.278070 2.075279 2.228641 2.669952 2.246953 2.023993 2.092598 2.406377 2.158449 2.283303 2.685341 2.429418 2.630584 2.920583 2.655785 1.988911 2.540457 2.574099 2.366529 2.494882 2.324805 2.530150 2.606248 2.349808 2.684418 2.671842 3.036145 2.861606 2.827001 2.832390 2.900771 2.814959 2.852009 2.880435 2.894193 2.908082 3.044075 3.072943 2.809954 2.859314 2.679821 3.084246 2.809608 2.918250 3.019528 2.847442 2.676477 2.550534 2.845703 2.943292 3.088622 3.045910 2.809632 3.053843 3.369294 4.863513 5.125050 5.079316 5.015464 4.717988 57.408581 57.407028 57.410739 57.407660 57.406773 57.399048 57.377308 57.394006 57.397964 57.383505 80.073182 105.854507 105.846473 105.846642 105.845744 105.845893 8.149808966764D+02 PT6079.800S 2017-10-20T02:41:03.000+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 O O O O O N C C C C C C C C C C H H H H H H H H H H H H H -0.456899 -0.450515 -0.437783 -0.187253 -0.424823 -0.560488 -0.164995 -0.249642 -0.205780 0.388541 -0.399757 -0.345913 0.127915 -0.399715 -0.418931 0.304107 0.273417 0.272965 0.259211 0.288877 0.273506 0.280551 0.283015 0.373022 0.350102 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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 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 -18.80972 -18.80106 -18.77682 -18.76677 -18.75624 -13.97750 -10.03289 -9.97776 -9.96034 -9.95787 -9.95141 -9.91913 -9.91774 -9.91743 -9.91518 -9.91216 -1.01538 -0.97868 -0.94955 -0.93617 -0.92009 -0.81432 -0.78679 -0.71470 -0.68875 -0.67793 -0.63756 -0.58099 -0.56630 -0.54601 -0.52831 -0.50187 -0.48877 -0.46986 -0.45660 -0.43378 -0.42393 -0.41510 -0.41453 -0.40271 -0.39151 -0.38599 -0.38304 -0.36757 -0.36103 -0.34804 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6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13233 0.85950 0.94098 0.92480 1.09507 1.24509 1.10379 0.39379 0.45283 0.32881 1.13233 0.85950 0.93850 0.92939 1.18428 1.24354 1.01310 0.43179 0.45005 0.30704 1.13237 0.85938 0.95330 0.88909 1.18643 1.03272 1.22640 0.42000 0.25993 0.46238 1.13255 0.85915 0.97863 0.84612 1.07349 1.25916 1.04176 0.29474 0.44395 0.29698 1.13231 0.85944 0.94898 0.89880 1.04931 1.23348 1.17080 0.29340 0.46583 0.37763 1.15932 0.83113 0.83327 0.79059 1.15052 0.96892 0.95750 0.44884 0.27078 0.17699 1.17446 0.81397 0.74589 0.56660 0.75197 0.90777 0.88206 0.01690 0.12582 0.11571 1.17442 0.81390 0.73580 0.65036 0.89584 0.94110 0.71791 0.12660 0.24078 0.00000 1.17432 0.81404 0.73139 0.59610 0.91397 0.82329 0.87494 0.15437 0.03640 0.06957 1.17435 0.81401 0.74974 0.40912 0.87678 0.85186 0.87524 -0.07920 -0.06765 -0.02876 1.17439 0.81402 0.75134 0.55449 0.89628 0.83182 0.88093 0.13084 0.12399 0.20651 1.17440 0.81404 0.75241 0.55600 0.88249 0.85505 0.87203 0.09414 0.23008 0.17337 1.17474 0.81381 0.81349 0.24658 0.83248 0.80319 0.76757 0.13380 0.12284 0.13017 1.17434 0.81412 0.74932 0.54545 0.89056 0.86988 0.86825 0.06998 0.20593 0.15051 1.17432 0.81415 0.74373 0.53586 0.90371 0.85423 0.87661 0.16646 0.13717 0.17728 1.17449 0.81405 0.77709 0.32288 0.77272 0.84176 0.90624 0.01695 0.07249 0.02127 0.51334 0.22338 0.51176 0.22666 0.50910 0.22046 0.51296 0.22126 0.51317 0.22697 0.49202 0.20827 0.50078 0.21566 0.47283 0.15513 0.48396 0.15970 0.51094 0.23662 0.51304 0.26551 0.47246 0.14542 0.48454 0.16033 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 O O O O O N C C C C C C C C C C H H H H H H H H H H H H H -0.476980 -0.489510 -0.421993 -0.226530 -0.429969 -0.587863 -0.101179 -0.296710 -0.188387 0.424506 -0.364618 -0.404003 0.161331 -0.338334 -0.383531 0.280053 0.263277 0.261580 0.270441 0.265783 0.259854 0.299706 0.283553 0.372034 0.356345 0.252438 0.221448 0.382123 0.355136 0.00000 1.28524632e+00 2.81380832e-01 -2.89544023e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2668 0.7152 -0.0736 3.3450 -97.1510 -87.4866 -90.4345 7.4494 -12.2744 2.7248 -5.4603 4.2041 1.2562 7.4494 -12.2744 2.7248 96.8299 0.5937 35.3513 -33.5999 -5.4945 -13.7199 31.0516 11.6760 9.5352 1.9049 -3512.2457 -697.7992 -1035.3080 244.2123 -733.9554 220.1872 -12.6739 -410.3141 -72.9590 -674.2123 -834.9071 -247.1618 9.8114 -80.1357 8.6223 0 -818.7349368 6.562E-9 2.739E-5 -4.0595884,3.1256237,0.9339647,5.5384714,-9.1256796,2.0258184 C01 [X(C10H13N1O5)] 1.2852463 0.2813808 -0.0289544 @ 0.000049227 -0.000033921 -0.000042120 0.000051447 0.000007748 -0.000010397 -0.000014310 0.000072228 -0.000041908 -0.000037874 0.000014712 -0.000040213 -0.000016393 0.000014866 -0.000011356 -0.000026867 0.000007594 0.000007315 -0.000065868 0.000029504 -0.000005790 -0.000017552 0.000000528 0.000045232 -0.000000813 -0.000019886 -0.000015919 0.000031269 -0.000029925 -0.000001945 0.000025697 -0.000004079 -0.000011909 -0.000060769 0.000011917 0.000023837 0.000044616 -0.000094264 0.000103128 -0.000029786 0.000009056 -0.000002476 0.000018618 -0.000018979 -0.000005195 0.000030463 0.000011951 -0.000035874 0.000027114 -0.000024466 0.000006316 -0.000016507 -0.000000045 0.000006088 -0.000008124 0.000001374 0.000001377 -0.000000049 0.000005615 0.000003233 0.000011417 0.000010630 -0.000003397 0.000006070 0.000007612 0.000013376 -0.000004587 0.000004269 0.000012898 0.000000269 -0.000006415 0.000023844 -0.000010974 0.000004303 0.000010291 0.000012848 0.000001101 -0.000012166 -0.000007362 0.000013116 -0.000007478 0.000006444 -0.000005601 0.000002916 0.000002338 0.000009456 -0.000011709 214.1106999999999 AuxInfo=1/0/N:11,12,14,15,10,16,9,8,7,13,6,5,2,1,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,16.1/rA:29OOOO1ONCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s6s7;s8;s10;s10;s3s4s9;s11;s12;s5s14s15;s7;s8;s9;s11;s12;s6;s6;s1;s2;s14;s15;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000191594 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H13NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1106999999999 0 1 AuxInfo=1/0/N:11,12,14,15,10,16,9,8,7,13,6,5,2,1,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,16.1/rA:29OOOO1ONCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s6s7;s8;s10;s10;s3s4s9;s11;s12;s5s14s15;s7;s8;s9;s11;s12;s6;s6;s1;s2;s14;s15;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32275.inp" -scrdir="/scratch/" chk=000191594-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 000191594 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 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 (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| 0.000147 0.000053 0.076334 0.031972 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.064590e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1115.5967312055 186 436 186 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 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 0 214.1106999999999 AuxInfo=1/0/N:11,12,14,15,10,16,9,8,7,13,6,5,2,1,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,16.1/rA:29OOOO1ONCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s6s7;s8;s10;s10;s3s4s9;s11;s12;s5s14s15;s7;s8;s9;s11;s12;s6;s6;s1;s2;s14;s15;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.670108 0.000000 3.441219 5.063295 0.000000 3.642822 5.903035 2.322819 0.000000 7.929579 6.470064 7.419260 8.707498 0.000000 2.820238 4.217566 3.740680 2.879650 7.274879 0.000000 1.467662 2.364583 2.877787 3.592360 6.514558 2.466375 0.000000 2.461468 1.487967 4.299211 4.942276 5.755761 2.982655 1.548908 0.000000 2.409320 3.776263 2.438411 2.491817 6.611000 1.466755 1.544296 2.568883 0.000000 3.828402 2.496318 4.674241 5.627322 4.238885 3.752977 2.564313 1.517061 3.163730 0.000000 4.560700 2.955696 4.923274 6.367899 3.695992 4.960431 3.294168 2.557994 4.071901 1.420747 0.000000 4.781801 3.716943 5.358996 5.973924 3.749728 3.821645 3.526687 2.542376 3.575897 1.416037 2.441847 0.000000 2.936159 4.894600 1.401687 1.248050 7.630860 2.515626 2.535311 3.925145 1.544937 4.514405 5.155862 4.996366 0.000000 5.907834 4.321500 5.777246 7.297640 2.400953 5.958228 4.565788 3.853503 5.080950 2.460579 1.407538 2.826433 6.100673 0.000000 6.083142 4.880882 6.153067 6.952976 2.478362 5.044117 4.738429 3.845898 4.689893 2.459784 2.825711 1.411590 5.964295 2.457088 0.000000 6.554798 5.117779 6.335777 7.556031 1.405445 5.988646 5.158278 4.351726 5.336147 2.834805 2.438610 2.441918 6.454570 1.415147 1.416106 0.000000 2.124916 2.650145 2.477513 3.900930 6.302035 3.420242 1.107553 2.178698 2.179794 2.760744 2.989053 3.899695 2.717026 4.208849 4.901999 5.022696 0.000000 2.713413 2.138925 4.885245 5.028891 6.237352 2.566821 2.164246 1.107336 2.744432 2.166220 3.452359 2.641308 4.205573 4.616351 4.045464 4.847001 3.078698 0.000000 3.360589 4.122564 2.674589 3.119298 5.669827 2.117458 2.149772 2.771864 1.108188 2.785924 3.603597 2.951159 2.135990 4.373315 3.848213 4.470839 2.486159 3.050522 0.000000 4.335777 2.671487 4.829468 6.471607 4.571230 5.345607 3.263515 2.759461 4.335647 2.176582 1.095436 3.432732 5.238683 2.171866 3.921096 3.432620 2.719568 3.801013 4.075205 0.000000 4.737316 4.027632 5.578050 5.750402 4.647268 3.278391 3.664521 2.737451 3.460157 2.174177 3.435116 1.096516 4.941669 3.922918 2.175669 3.436471 4.298992 2.388617 2.985631 4.337216 0.000000 2.392502 4.154913 4.069110 3.011730 8.101181 1.028798 2.612843 3.199764 2.060983 4.291543 5.481636 4.548167 2.829208 6.612718 5.858663 6.768411 3.634207 2.700256 2.971143 5.715867 3.999227 0.000000 3.734651 5.230556 4.039448 2.730744 7.651230 1.026159 3.385546 3.944202 2.090609 4.524868 5.716409 4.360676 2.718732 6.579416 5.434950 6.454263 4.235210 3.500616 2.490455 6.180683 3.720063 1.690560 0.000000 0.994485 2.109692 4.216313 4.627570 8.052808 3.620105 1.988031 2.474807 3.252800 3.900016 4.509850 4.993935 3.881781 5.910102 6.292320 6.672547 2.460340 2.797763 4.087159 4.139785 5.032100 3.159206 4.589561 0.000000 3.574154 0.989039 5.987722 6.780344 6.361387 4.834165 3.252063 2.039662 4.551096 2.695050 3.116422 3.750786 5.782031 4.340256 4.823506 5.058697 3.564404 2.425420 4.789801 2.947485 4.065545 4.795519 5.826730 2.966901 0.000000 6.640613 5.002920 6.298046 8.034268 2.591323 6.928854 5.344956 4.745290 5.940549 3.460491 2.189367 3.920215 6.814365 1.094018 3.438790 2.166407 4.812544 5.591966 5.247493 2.527008 5.016702 7.557442 7.555369 6.584035 5.013380 0.000000 6.899507 5.829554 6.889803 7.462254 2.744956 5.483862 5.591593 4.721994 5.329866 3.452817 3.923611 2.180577 6.586241 3.453094 1.097902 2.187364 5.848382 4.732060 4.452859 5.018986 2.508099 6.347188 5.711850 7.167586 5.729623 4.344000 0.000000 4.146093 5.960348 0.995488 2.404439 8.250685 4.476711 3.799651 5.264617 3.307537 5.667222 5.863066 6.330295 1.971085 6.666441 7.081085 7.230299 3.384994 5.821483 3.573370 5.713853 6.523905 4.725570 4.642720 4.924571 6.906378 7.116573 7.783759 0.000000 8.413019 7.051405 7.896724 8.982667 0.989376 7.444091 6.998459 6.212122 6.929055 4.714480 4.420748 3.941414 7.982420 3.244073 2.542133 1.987099 6.901903 6.548392 5.948281 5.379049 4.669309 8.316388 7.718817 8.593267 6.916880 3.564134 2.386101 8.722828 0.000000 C10H13NO5 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 0 214.1106999999999 AuxInfo=1/0/N:11,12,14,15,10,16,9,8,7,13,6,5,2,1,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,16.1/rA:29OOOO1ONCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s6s7;s8;s10;s10;s3s4s9;s11;s12;s5s14s15;s7;s8;s9;s11;s12;s6;s6;s1;s2;s14;s15;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8375000 0.2842245 0.2562455 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= 7503 NPrTT= 38601 LenC2= 6808 LenP2D= 22764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.70D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -818.402350417538 -818.369527553902 0.032822863636 -818.627547766125 -0.258020212224 -818.410165110593 0.217382655533 -818.700805989851 -0.290640879258 -818.733302972005 -0.032496982154 -818.734810809658 -0.001507837653 -818.734942004549 -0.000131194891 -818.734948088154 -0.000006083605 -818.734871454731 0.000076633422 -818.734871004810 0.000000449921 -818.734871836648 -0.000000831837 -818.734871878186 -0.000000041538 -818.734871901784 -0.000000023599 -818.734871905602 -0.000000003817 -818.734871905723 -0.000000000121 -818.734871905741 -0.000000000018 -818.734871906 17 8.149811973076e+02 -4.149122688563e+03 1.399809888144e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510289. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.40D-15 1.11D-09 XBig12= 2.56D+02 1.01D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.40D-15 1.11D-09 XBig12= 8.97D+01 1.99D+00. 87 vectors produced by pass 2 Test12= 8.40D-15 1.11D-09 XBig12= 2.29D-01 5.06D-02. 87 vectors produced by pass 3 Test12= 8.40D-15 1.11D-09 XBig12= 8.80D-05 6.85D-04. 64 vectors produced by pass 4 Test12= 8.40D-15 1.11D-09 XBig12= 1.36D-08 1.17D-05. 5 vectors produced by pass 5 Test12= 8.40D-15 1.11D-09 XBig12= 1.38D-12 1.24D-07. 3 vectors produced by pass 6 Test12= 8.40D-15 1.11D-09 XBig12= 8.09D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 420 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.739 19.127 110.220 6.757 -8.541 121.784 272.360 53.295 187.197 30.696 -28.264 244.970 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1620.300S 2017-10-20T02:47:56.000+02:00 -18.80972 -18.80106 -18.77682 -18.76676 -18.75623 -13.97750 -10.03289 -9.97776 -9.96034 -9.95786 -9.95140 -9.91913 -9.91773 -9.91743 -9.91517 -9.91215 -1.01538 -0.97868 -0.94954 -0.93617 -0.92008 -0.81432 -0.78677 -0.71470 -0.68876 -0.67793 -0.63756 -0.58099 -0.56630 -0.54601 -0.52831 -0.50186 -0.48876 -0.46986 -0.45660 -0.43379 -0.42393 -0.41510 -0.41453 -0.40272 -0.39151 -0.38599 -0.38304 -0.36757 -0.36103 -0.34804 -0.33702 -0.33544 -0.32798 -0.30597 -0.30247 -0.29850 -0.28197 -0.27525 -0.24458 -0.23693 -0.23402 -0.22240 -0.20174 -0.19046 -0.05147 -0.04686 -0.04208 0.02490 0.03235 0.03799 0.06079 0.08034 0.08358 0.09874 0.11633 0.12416 0.12697 0.13463 0.13612 0.14478 0.14902 0.15900 0.16190 0.16618 0.17642 0.18612 0.19585 0.19929 0.21117 0.23030 0.24094 0.25471 0.27022 0.28242 0.29151 0.30481 0.31004 0.32262 0.32694 0.33832 0.34062 0.34357 0.36010 0.36254 0.37342 0.37721 0.39098 0.39978 0.40047 0.41248 0.41861 0.42888 0.43583 0.45212 0.46887 0.47867 0.48366 0.49555 0.49943 0.51836 0.52095 0.54197 0.57524 0.58191 0.60283 0.61156 0.61717 0.61995 0.63870 0.64729 0.68130 0.69400 0.69814 0.70577 0.71548 0.74154 0.75831 0.76156 0.79087 0.80087 0.83057 0.83562 0.85166 0.86121 0.87690 0.89423 0.90620 0.93454 0.95398 0.96576 0.97323 0.98186 1.00140 1.01495 1.03285 1.04364 1.06607 1.09726 1.11947 1.12745 1.16784 1.17301 1.19354 1.25859 1.31644 1.33920 1.36620 1.46602 1.49206 1.57981 1.67585 1.70854 1.71983 1.76032 22.28286 22.40758 22.50718 22.56014 22.57082 22.61985 22.64364 22.66050 22.70312 22.77131 31.48582 41.45081 41.50802 41.51432 41.52467 41.53390 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 O O O O O N C C C C C C C C C C H H H H H H H H H H H H H -0.477000 -0.489511 -0.422011 -0.226557 -0.429973 -0.587884 -0.101199 -0.296751 -0.188275 0.424488 -0.364423 -0.404133 0.161381 -0.338330 -0.383507 0.280031 0.263292 0.261589 0.270405 0.265758 0.259849 0.299689 0.283557 0.372039 0.356344 0.252435 0.221430 0.382124 0.355144 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 O O O N C C C C C C C C C C -0.104961 -0.133167 -0.039887 -0.226557 -0.074830 -0.004638 0.162094 -0.035162 0.082129 0.424488 -0.098664 -0.144283 0.161381 -0.085895 -0.162077 0.280031 0.00000 -1.21822075e+00 -4.45403418e-02 4.95934462e-01 1.60738812e+02 1.91274447e+01 1.10220383e+02 6.75696314e+00 -8.54107270e+00 1.21784456e+02 -14.7545 -9.0411 -0.0005 0.0003 0.0005 4.0668 29.7874 37.2860 38.8619 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.4476 37.2497 38.8381 61.3202 90.0399 129.1478 150.5681 180.6384 238.4351 257.3728 282.8558 290.4083 308.4176 319.4921 335.0126 366.8406 385.0922 408.5112 418.2822 452.5581 464.4168 522.4165 531.1586 542.4276 557.5872 599.7301 627.7616 633.5121 723.6200 730.9652 778.9025 788.5736 809.6724 832.9670 837.8034 867.3880 908.3848 938.7488 965.3975 967.5289 995.5344 1004.1548 1011.7387 1039.8252 1100.7392 1141.6371 1145.2302 1151.4411 1177.1856 1193.2978 1217.1192 1247.1960 1249.1795 1268.9583 1283.9378 1295.2765 1306.7480 1336.3159 1345.9072 1356.2504 1378.8508 1398.3529 1428.8511 1502.6530 1594.8945 1625.0541 1639.4165 1663.8791 2998.8321 3005.5083 3019.7343 3113.0372 3140.3082 3143.1734 3171.8127 3434.8227 3511.5665 3512.8769 3554.0997 3581.8175 3588.4659 4.1815 8.3063 5.1416 7.0351 6.5377 5.6984 5.9606 5.4373 3.2031 4.7698 2.2660 2.1584 2.1865 4.5489 1.4120 1.1141 4.1407 3.2328 4.1804 4.6195 2.7410 1.3337 3.0421 2.5643 5.0556 3.4446 1.7038 5.8253 3.9288 3.6560 4.2612 2.0360 1.3850 4.5281 1.5252 3.7133 3.0779 1.4111 5.5085 1.3528 2.8184 2.7593 2.6094 2.3604 1.4121 1.4680 1.3670 1.5509 1.1128 1.5718 1.7046 1.3848 2.8721 1.4771 1.4998 1.6551 1.3565 1.3137 1.3752 1.3659 1.7491 5.2311 2.6535 2.7677 6.4727 6.3432 1.1083 8.0123 1.0820 1.0839 1.0867 1.0883 1.0954 1.0895 1.0961 1.0461 1.0642 1.0647 1.0949 1.0660 1.0664 0.0021 0.0068 0.0046 0.0156 0.0312 0.0560 0.0796 0.1045 0.1073 0.1862 0.1068 0.1072 0.1225 0.2736 0.0934 0.0883 0.3618 0.3179 0.4309 0.5574 0.3483 0.2145 0.5057 0.4445 0.9261 0.7300 0.3956 1.3775 1.2121 1.1509 1.5232 0.7459 0.5350 1.8511 0.6307 1.6460 1.4964 0.7327 3.0248 0.7461 1.6458 1.6393 1.5737 1.5037 1.0081 1.1273 1.0564 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