Gaussian 09 GINC-KIMIK2023 CBGUSER 000211254 EM64L-G09RevD.01 19-Nov-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 272.19309999999984 0 1 AuxInfo=1/0/N:19,18,15,17,10,9,13,11,16,14,12,8,7,4,5,6,3,2,1/E:(15,16)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:35SOOOO1O1N2NCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s1;s7s9;;s7s8s11;s11;s2s13;s11;s3s14;s15s16;s2;s3;s9;s9;s10;s10;s13;s15;s17;s8;s8;s4;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10384.inp" -scrdir="/scratch/" chk=000211254.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 000211254 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 32 16 16 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 3 3 4 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 14 15 15 16 17 18 18 18 19 19 19 4 5 6 9 14 18 16 19 29 10 12 12 27 28 10 20 21 22 23 12 13 15 14 24 16 17 25 17 26 30 31 32 33 34 35 1.7156 1.4335 1.4466 1.76 1.3858 1.4558 1.3705 1.4521 0.9583 1.4692 1.304 1.418 1.0074 1.0102 1.5318 1.1105 1.1105 1.1102 1.1164 1.49 1.4035 1.4015 1.3932 1.1042 1.4212 1.3947 1.09 1.4061 1.0895 1.1008 1.0935 1.0938 1.0963 1.0942 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|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 4 4 4 5 5 6 14 16 1 10 12 12 27 1 1 1 10 10 20 7 7 7 9 9 22 12 12 13 7 7 8 11 11 14 2 2 13 11 11 17 3 3 14 15 15 16 2 2 2 30 30 31 3 3 3 33 33 34 1 1 1 1 1 1 2 3 4 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 6 9 6 9 9 18 19 29 12 27 28 28 10 20 21 20 21 21 9 22 23 22 23 23 13 15 15 8 11 11 14 24 24 13 16 16 17 25 25 14 17 17 16 26 26 30 31 32 31 32 32 33 34 35 34 35 35 102.5441 101.9206 92.4404 121.1676 115.6661 115.7361 115.7101 117.9859 117.1649 126.0983 118.5539 117.8179 113.0777 109.2172 110.3859 110.8513 111.0715 111.2827 103.9618 103.3478 115.1439 109.9143 110.6453 110.8876 106.9381 118.1283 121.6722 120.191 125.916 118.1986 115.8401 120.1908 120.1241 119.6658 122.8698 117.3065 119.7819 120.0471 120.5797 119.3639 127.613 112.8792 119.5007 120.2576 121.0395 118.6956 111.6569 109.0349 101.9791 110.3276 111.4284 112.1533 110.0027 110.0075 101.7725 110.7926 111.9214 111.9984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 9 4 4 4 5 5 5 6 6 6 18 18 14 14 14 19 19 16 16 16 12 12 12 10 10 27 27 28 28 1 1 1 20 20 20 21 21 21 13 13 15 15 12 12 15 15 12 12 13 13 11 11 24 24 2 2 13 13 11 11 25 25 3 3 14 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 9 9 9 9 9 9 9 9 9 14 14 18 18 18 16 16 19 19 19 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 29 29 29 10 20 21 10 20 21 10 20 21 13 16 30 31 32 14 17 33 34 35 9 22 23 8 11 7 11 7 11 7 22 23 7 22 23 7 22 23 7 8 7 8 14 24 14 24 17 25 17 25 2 16 2 16 3 17 3 17 16 26 16 26 15 26 15 26 -57.2091 68.8668 -174.1842 171.4241 -66.1828 48.4612 66.2553 -171.3517 -56.7077 -84.0952 38.2979 152.9419 -31.5265 150.8343 52.0806 -70.0862 171.1643 -5.2923 175.6894 61.0735 -61.2423 179.8702 153.7852 33.01 -87.81 5.9235 -176.6334 -19.8601 162.6437 -162.2045 20.2993 20.9472 144.7307 -96.7787 -101.0336 22.7499 141.2405 143.6526 -92.5638 25.9267 39.6496 -142.6511 -139.2918 38.4075 -179.3907 -0.9935 -0.4331 177.9642 -179.4239 1.6962 1.6561 -177.2237 -178.7117 -1.1287 2.8837 -179.5333 0.2308 179.1916 -177.4846 1.4762 -1.2974 179.6966 177.5961 -1.4099 178.8441 -2.1269 -0.2625 178.7666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57062 LenC2= 9962 LenP2D= 31492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.30D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00102 0.00261 0.00357 0.00612 0.00914 0.00970 0.01107 0.01251 0.01353 0.01742 0.01809 0.01952 0.01982 0.02048 0.02087 0.02098 0.02105 0.02232 0.02347 0.03213 0.03944 0.04661 0.05321 0.05826 0.06140 0.07070 0.07521 0.09636 0.10005 0.10076 0.10528 0.10626 0.10654 0.11147 0.12341 0.13324 0.15369 0.15683 0.15845 0.15940 0.15964 0.16027 0.16046 0.16085 0.16154 0.16178 0.16302 0.16606 0.16837 0.20693 0.22432 0.22726 0.23591 0.24064 0.24671 0.24743 0.24939 0.25032 0.25348 0.26120 0.26698 0.30689 0.31215 0.31985 0.32242 0.32587 0.32667 0.33014 0.33370 0.33658 0.33770 0.34201 0.34274 0.34348 0.34424 0.34772 0.34872 0.35005 0.35524 0.37476 0.39079 0.39651 0.41641 0.42922 0.44197 0.45011 0.45378 0.46034 0.46366 0.46930 0.49028 0.52443 0.54362 0.58037 0.64827 0.66453 0.82235 0.95334 RFO step: Lambda=-2.76089036D-08. 1 2 3 0.00086866 0.00000122 0.00000000 0.00000116 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 3.55485 3.04862 3.06327 3.68457 2.65010 2.78542 2.64411 2.79425 1.88821 2.76673 2.49113 2.63185 1.92082 1.92007 2.88180 2.07879 2.07865 2.11331 2.09927 2.82295 2.68081 2.67820 2.66013 2.06778 2.71182 2.66258 2.07136 2.66994 2.06764 2.08934 2.08725 2.07862 2.07911 2.09089 2.08029 1.88791 1.83963 1.56662 2.09658 1.94610 2.03714 2.04430 2.08947 1.87348 2.14910 2.11070 2.11425 2.05812 1.85361 1.77928 1.80298 1.98667 2.03769 1.96829 1.85136 2.00685 1.94357 1.86841 1.91364 1.87747 2.05372 2.15180 2.07766 2.17373 2.05598 2.05345 2.11790 2.04744 2.11784 2.15187 2.04519 2.08599 2.09214 2.12787 2.06201 2.19202 2.01745 2.07209 2.12046 2.11680 2.04582 1.93527 1.94904 1.82822 1.89903 1.92296 1.92889 1.94012 1.92719 1.82175 1.91374 1.94036 1.91919 -1.36273 0.90040 2.95509 2.75675 -1.44183 0.60314 0.84593 2.93053 -1.30768 -1.65591 0.42869 2.47366 -0.00455 -3.12814 1.09379 -1.02724 -3.11543 -0.72195 2.48187 1.18371 -0.94435 -3.00614 2.77524 0.71408 -1.42697 0.01706 -3.11593 0.12674 -3.02344 -2.99806 0.13495 0.82984 2.98079 -1.27068 -1.11347 1.03748 3.06919 2.82839 -1.30385 0.72786 0.17839 -2.95521 -2.96027 0.18932 3.14092 -0.00456 -0.00347 3.13423 3.13400 0.04530 -0.00463 -3.09333 -3.10829 0.01490 0.03735 -3.12265 0.02866 3.10625 -3.09563 -0.01804 0.00110 -3.12480 3.09177 -0.03413 3.09414 -0.06253 0.01025 3.13676 -0.00003 0.00009 -0.00009 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00006 -0.00004 0.00011 0.00003 -0.00001 -0.00003 -0.00002 0.00001 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00003 -0.00009 0.00010 0.00004 0.00016 -0.00001 0.00002 -0.00003 0.00005 -0.00002 -0.00005 0.00000 -0.00002 0.00005 -0.00003 0.00004 0.00005 0.00002 0.00005 -0.00004 -0.00003 -0.00005 0.00000 0.00003 -0.00003 -0.00004 -0.00001 0.00004 0.00003 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00004 -0.00004 0.00015 -0.00012 -0.00003 0.00002 0.00000 -0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00005 0.00003 -0.00004 -0.00005 0.00003 -0.00001 -0.00010 -0.00011 0.00000 0.00010 0.00014 0.00017 0.00009 0.00013 0.00016 0.00014 0.00017 0.00021 0.00007 0.00008 -0.00016 -0.00016 -0.00015 0.00097 0.00094 0.00071 0.00072 0.00074 0.00061 0.00061 0.00063 -0.00020 -0.00023 -0.00041 -0.00038 -0.00007 -0.00005 0.00004 0.00007 -0.00003 0.00004 0.00008 -0.00003 -0.00004 -0.00001 -0.00011 -0.00038 -0.00041 -0.00038 -0.00040 0.00000 0.00005 -0.00001 0.00004 -0.00001 -0.00004 0.00000 -0.00004 0.00002 0.00001 -0.00003 -0.00004 -0.00004 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00005 0.00003 0.00002 0.00003 -0.00001 0.00000 -0.00012 0.00007 -0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00005 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00006 0.00002 0.00004 0.00005 -0.00006 -0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00003 0.00004 -0.00003 -0.00003 0.00002 -0.00003 0.00004 0.00000 0.00001 -0.00003 0.00003 -0.00004 0.00001 -0.00001 0.00003 -0.00003 -0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00005 0.00005 -0.00005 0.00005 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00006 0.00008 0.00004 -0.00007 0.00000 0.00001 -0.00059 -0.00059 -0.00065 0.00010 0.00013 0.00010 0.00009 0.00013 0.00009 0.00003 0.00006 0.00003 -0.00002 -0.00004 0.00020 0.00021 0.00020 -0.00002 -0.00004 0.00151 0.00158 0.00150 0.00009 0.00009 0.00013 -0.00002 -0.00009 0.00005 0.00011 0.00000 0.00007 -0.00006 -0.00008 -0.00011 -0.00004 -0.00006 -0.00010 -0.00001 -0.00004 -0.00007 0.00010 0.00004 0.00011 0.00005 0.00004 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00005 -0.00002 -0.00002 0.00002 -0.00006 -0.00002 0.00005 0.00001 0.00003 -0.00001 -0.00009 0.00013 -0.00006 0.00014 0.00001 -0.00002 -0.00006 -0.00002 0.00000 -0.00010 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00003 -0.00006 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00005 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00005 0.00002 0.00001 -0.00004 0.00004 0.00000 0.00015 -0.00001 0.00003 -0.00004 0.00004 0.00000 -0.00002 -0.00004 0.00001 0.00009 -0.00006 0.00001 0.00007 0.00000 0.00009 -0.00004 -0.00003 -0.00009 0.00003 -0.00001 -0.00001 -0.00004 0.00003 0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00010 -0.00007 -0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00005 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00011 -0.00001 -0.00011 0.00003 0.00000 -0.00069 -0.00070 -0.00066 0.00020 0.00027 0.00027 0.00019 0.00026 0.00026 0.00017 0.00024 0.00023 0.00005 0.00004 0.00003 0.00005 0.00005 0.00095 0.00089 0.00222 0.00229 0.00224 0.00070 0.00071 0.00076 -0.00022 -0.00031 -0.00036 -0.00027 -0.00007 0.00002 -0.00002 -0.00001 -0.00015 0.00000 0.00001 -0.00013 -0.00005 -0.00004 -0.00018 -0.00029 -0.00038 -0.00027 -0.00035 0.00004 0.00005 0.00002 0.00003 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00007 -0.00001 -0.00007 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00008 0.00005 0.00002 -0.00001 3.55476 3.04875 3.06321 3.68470 2.65011 2.78540 2.64406 2.79423 1.88821 2.76663 2.49115 2.63184 1.92082 1.92008 2.88180 2.07878 2.07865 2.11334 2.09929 2.82290 2.68080 2.67822 2.66015 2.06778 2.71180 2.66255 2.07136 2.66999 2.06765 2.08935 2.08726 2.07862 2.07910 2.09088 2.08030 1.88792 1.83958 1.56663 2.09659 1.94606 2.03718 2.04430 2.08962 1.87347 2.14913 2.11066 2.11429 2.05812 1.85359 1.77924 1.80299 1.98676 2.03764 1.96830 1.85142 2.00685 1.94366 1.86837 1.91362 1.87738 2.05375 2.15179 2.07765 2.17368 2.05601 2.05346 2.11792 2.04746 2.11781 2.15186 2.04519 2.08599 2.09214 2.12786 2.06202 2.19212 2.01738 2.07207 2.12048 2.11682 2.04579 1.93525 1.94909 1.82823 1.89900 1.92297 1.92887 1.94011 1.92730 1.82174 1.91363 1.94039 1.91919 -1.36341 0.89970 2.95443 2.75695 -1.44156 0.60341 0.84612 2.93079 -1.30742 -1.65575 0.42893 2.47390 -0.00451 -3.12810 1.09382 -1.02719 -3.11539 -0.72100 2.48276 1.18592 -0.94206 -3.00390 2.77594 0.71478 -1.42621 0.01684 -3.11625 0.12638 -3.02370 -2.99813 0.13497 0.82983 2.98079 -1.27083 -1.11347 1.03749 3.06906 2.82833 -1.30389 0.72768 0.17810 -2.95558 -2.96054 0.18896 3.14096 -0.00451 -0.00346 3.13426 3.13396 0.04527 -0.00464 -3.09333 -3.10829 0.01490 0.03733 -3.12267 0.02860 3.10624 -3.09571 -0.01806 0.00109 -3.12478 3.09176 -0.03411 3.09422 -0.06248 0.01027 3.13675 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000011 0.004608 0.000869 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.658122e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 3 3 4 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 14 15 15 16 17 18 18 18 19 19 19 4 5 6 9 14 18 16 19 29 10 12 12 27 28 10 20 21 22 23 12 13 15 14 24 16 17 25 17 26 30 31 32 33 34 35 1.8811 1.6133 1.621 1.9498 1.4024 1.474 1.3992 1.4787 0.9992 1.4641 1.3182 1.3927 1.0165 1.0161 1.525 1.1 1.1 1.1183 1.1109 1.4938 1.4186 1.4172 1.4077 1.0942 1.435 1.409 1.0961 1.4129 1.0942 1.1056 1.1045 1.1 1.1002 1.1064 1.1008 -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 = 0.0|-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 4 4 4 5 5 6 14 16 1 10 12 12 27 1 1 1 10 10 20 7 7 7 9 9 22 12 12 13 7 7 8 11 11 14 2 2 13 11 11 17 3 3 14 15 15 16 2 2 2 30 30 31 3 3 3 33 33 34 1 1 1 1 1 1 2 3 4 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 6 9 6 9 9 18 19 29 12 27 28 28 10 20 21 20 21 21 9 22 23 22 23 23 13 15 15 8 11 11 14 24 24 13 16 16 17 25 25 14 17 17 16 26 26 30 31 32 31 32 32 33 34 35 34 35 35 108.1692 105.403 89.7605 120.1254 111.5031 116.7197 117.13 119.7175 107.3427 123.1341 120.9342 121.1376 117.9215 106.2038 101.9451 103.3029 113.828 116.7513 112.7748 106.0749 114.9843 111.3585 107.0519 109.6438 107.571 117.6696 123.2891 119.0411 124.5455 117.799 117.6538 121.3468 117.3097 121.3432 123.2932 117.1806 119.5182 119.8707 121.9179 118.1445 125.5935 115.5916 118.7221 121.4936 121.2838 117.2168 110.8831 111.6718 104.7494 108.8062 110.1774 110.5175 111.1608 110.42 104.3786 109.6495 111.1746 109.9613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 9 4 4 4 5 5 5 6 6 6 18 18 14 14 14 19 19 16 16 16 12 12 12 10 10 27 27 28 28 1 1 1 20 20 20 21 21 21 13 13 15 15 12 12 15 15 12 12 13 13 11 11 24 24 2 2 13 13 11 11 25 25 3 3 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 4 9 9 9 9 9 9 9 9 9 14 14 18 18 18 16 16 19 19 19 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 29 29 29 10 20 21 10 20 21 10 20 21 13 16 30 31 32 14 17 33 34 35 9 22 23 8 11 7 11 7 11 7 22 23 7 22 23 7 22 23 7 8 7 8 14 24 14 24 17 25 17 25 2 16 2 16 3 17 3 17 16 26 16 26 15 26 15 -78.0784 51.5889 169.3139 157.9502 -82.611 34.5575 48.4683 167.9072 -74.9243 -94.8768 24.5621 141.7305 -0.2608 -179.2292 62.6695 -58.8566 -178.5012 -41.3647 142.2008 67.8214 -54.1075 -172.2391 159.0095 40.9136 -81.7591 0.9774 -178.5299 7.2618 -173.2302 -171.776 7.732 47.5465 170.7869 -72.8048 -63.797 59.4433 175.8516 162.0546 -74.7051 41.7032 10.2211 -169.3208 -169.6111 10.8471 179.9615 -0.2611 -0.1989 179.5784 179.5647 2.5953 -0.2653 -177.2347 -178.0918 0.8537 2.1399 -178.9147 1.6424 177.9753 -177.3667 -1.0338 0.0628 -179.038 177.1455 -1.9553 177.2813 -3.5828 0.5873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.19309999999984 AuxInfo=1/0/N:19,18,15,17,10,9,13,11,16,14,12,8,7,4,5,6,3,2,1/E:(15,16)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:35SOOOO1O1N2NCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s1;s7s9;;s7s8s11;s11;s2s13;s11;s3s14;s15s16;s2;s3;s9;s9;s10;s10;s13;s15;s17;s8;s8;s4;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.364292 0.000000 7.367315 2.897096 0.000000 1.715559 6.501008 8.791757 0.000000 1.433530 5.635808 7.300330 2.463011 0.000000 1.446622 4.189257 6.502357 2.461930 2.508836 0.000000 2.524264 5.177962 6.389949 4.149370 2.953827 2.819460 0.000000 4.931551 6.042510 6.390458 6.504396 5.303242 4.976635 2.424967 0.000000 1.760037 6.572511 8.376726 2.509583 2.708938 2.720592 2.354554 4.383818 0.000000 2.686791 6.526869 7.856192 3.923735 3.252765 3.430502 1.469178 3.004071 1.531779 0.000000 4.263151 3.711968 4.167554 5.938728 4.461035 3.848590 2.399291 2.464243 4.652642 3.808373 0.000000 3.724510 4.922905 5.657382 5.377847 4.071187 3.686455 1.303999 1.418001 3.586481 2.473132 1.489971 0.000000 3.922340 2.440710 3.736895 5.448325 4.265670 3.097145 2.885004 3.652900 4.708916 4.300809 1.403536 2.482284 0.000000 5.002654 1.385800 2.505161 6.408913 5.191821 4.041767 4.241193 4.821054 6.006341 5.673301 2.424359 3.770686 1.393181 0.000000 5.536275 4.193503 3.614719 7.231889 5.511484 5.179678 3.591460 2.958616 5.923791 4.925453 1.401483 2.525270 2.431552 2.808949 0.000000 6.149112 2.397367 1.370525 7.649209 6.147842 5.346471 5.029000 5.092045 7.057420 6.492758 2.805094 4.294661 2.434706 1.421225 2.428728 0.000000 6.361042 3.686032 2.313881 7.995052 6.273440 5.805325 4.756337 4.311989 7.008577 6.166263 2.422130 3.799185 2.805860 2.442391 1.394686 1.406130 0.000000 4.536026 1.455842 4.253819 5.400009 4.873244 3.301075 5.030516 6.423818 5.936098 6.218587 4.235728 5.145864 2.857518 2.406320 5.036884 3.651549 4.805571 0.000000 7.665021 2.582590 1.452112 8.899403 7.648708 6.648868 7.119857 7.451701 8.859603 8.569495 5.106434 6.566853 4.315448 2.925638 4.842349 2.419658 3.659038 3.817778 0.000000 2.385898 6.749937 8.740639 2.740140 3.615634 2.890209 2.972877 4.719627 1.110468 2.191486 5.080805 4.036848 5.009704 6.296367 6.416622 7.433483 7.471039 6.081443 9.151138 0.000000 2.392178 7.563784 9.348405 2.573203 2.996978 3.596078 3.266266 5.196052 1.110550 2.194215 5.626942 4.508338 5.739813 7.014296 6.833822 8.037438 7.945096 6.848854 9.829420 1.749730 0.000000 3.594951 7.059590 8.334128 4.674353 4.331841 4.130602 2.185679 2.836563 2.185902 1.110227 4.209560 2.771991 4.789415 6.181657 5.278094 6.964998 6.569275 6.846063 9.094398 2.358262 2.767339 0.000000 3.248816 7.245923 8.336419 4.401701 3.380045 4.243817 2.126505 3.346941 2.193614 1.116352 4.320421 2.996610 4.989035 6.311951 5.237914 6.990590 6.518165 6.965299 9.131961 3.044919 2.379016 1.789138 0.000000 3.121606 2.700081 4.657031 4.519083 3.747853 2.092424 2.639196 3.949713 3.977039 3.882161 2.178233 2.684319 1.104181 2.164007 3.432310 3.436315 3.909904 2.569277 5.002462 4.158336 5.028292 4.390277 4.710332 0.000000 6.079121 5.282812 4.464170 7.794119 5.976420 5.923937 3.891456 2.733633 6.237486 5.040904 2.169441 2.758278 3.422231 3.898336 1.089976 3.411819 2.150360 6.096374 5.782933 6.785333 7.062452 5.305660 5.175423 4.335784 0.000000 7.380413 4.548507 2.481495 9.025926 7.198878 6.877633 5.701953 5.003665 7.995702 7.070204 3.416702 4.689673 3.895155 3.423336 2.167728 2.152967 1.089465 5.745966 3.930095 8.491259 8.899814 7.445032 7.329388 4.999155 2.491083 0.000000 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2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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1.16233 0.98764 1.30398 0.36556 0.18798 0.47539 1.13228 0.85939 0.94398 0.88989 1.06622 1.09201 1.29332 0.26363 0.25104 0.45810 1.13231 0.85953 0.93425 0.92936 1.17620 1.00545 1.28670 0.49624 0.27884 0.54979 1.13253 0.85901 0.96026 1.01300 1.24278 1.21787 0.95455 0.44273 0.45643 0.25493 1.13249 0.85910 0.94913 1.02995 1.07301 1.19432 1.15593 0.32497 0.45834 0.40929 1.15961 0.83046 0.86752 0.71875 0.89879 1.09614 0.97239 -0.07150 0.34017 0.31472 1.15917 0.83121 0.82794 0.76046 0.99187 0.99313 1.14157 0.18527 0.24985 0.49027 1.17418 0.81406 0.72701 0.72228 0.92221 0.84795 0.95355 0.15677 0.05476 0.19597 1.17429 0.81429 0.73058 0.62759 0.81939 0.88070 0.94815 0.06065 0.11266 0.23051 1.17427 0.81391 0.75135 0.42824 0.88075 0.91446 0.84313 -0.09202 -0.17208 0.09983 1.17447 0.81398 0.77974 0.33796 0.94032 0.81977 0.77333 0.02694 0.06064 0.19543 1.17428 0.81386 0.74700 0.57910 0.92680 0.91175 0.81134 0.12799 0.16061 0.24205 1.17434 0.81392 0.76618 0.28529 0.94465 0.78376 0.84648 -0.02461 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55.6433 52.1653 -65.2985 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.19309999999984 AuxInfo=1/0/N:19,18,15,17,10,9,13,11,16,14,12,8,7,4,5,6,3,2,1/E:(15,16)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:35SOOOO1O1N2NCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s1;s7s9;;s7s8s11;s11;s2s13;s11;s3s14;s15s16;s2;s3;s9;s9;s10;s10;s13;s15;s17;s8;s8;s4;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.701850 0.000000 7.937186 2.892295 0.000000 1.881145 7.194730 9.645409 0.000000 1.613261 6.192519 8.139526 2.834423 0.000000 1.621012 4.405934 6.938803 2.790386 2.802733 0.000000 2.837587 5.073560 6.447421 4.518839 3.261093 3.241040 0.000000 5.188532 6.187392 6.519993 6.790330 5.301765 5.594877 2.399919 0.000000 1.949788 6.607059 8.525231 2.703649 2.951317 3.044923 2.388632 4.330669 0.000000 2.790468 6.454930 7.907542 4.049018 3.206847 3.773252 1.464088 2.909413 1.524981 0.000000 4.763409 3.765723 4.247230 6.576354 4.996744 4.477073 2.409597 2.470314 4.737687 3.796558 0.000000 4.109404 4.964685 5.740811 5.832546 4.346489 4.300117 1.318250 1.392713 3.630742 2.447704 1.493843 0.000000 4.336318 2.472944 3.773693 6.094414 4.758058 3.609454 2.777263 3.739109 4.752055 4.229647 1.418625 2.492442 0.000000 5.453600 1.402370 2.520797 7.143829 5.825747 4.458559 4.182098 4.926650 6.078799 5.633476 2.464098 3.803761 1.407681 0.000000 6.146332 4.240148 3.693985 7.977446 6.231414 5.840090 3.716570 2.927457 6.081875 5.001905 1.417242 2.562066 2.443983 2.839149 0.000000 6.709531 2.421678 1.399205 8.466615 6.923233 5.843011 5.061602 5.176858 7.190616 6.518575 2.853016 4.345558 2.455904 1.435033 2.461974 0.000000 6.975935 3.710634 2.379463 8.803708 7.074065 6.396771 4.849939 4.332705 7.163967 6.229298 2.445983 3.839328 2.807695 2.450352 1.408975 1.412873 0.000000 4.798778 1.473980 4.365270 6.062862 5.498634 3.309791 4.853869 6.468054 5.887233 6.065022 4.268648 5.125820 2.850441 2.454478 5.118253 3.761975 4.904441 0.000000 8.209463 2.859081 1.478653 9.829506 8.339493 7.086793 7.179864 7.600950 9.096727 8.636838 5.212123 6.669805 4.459294 3.093085 4.878694 2.489063 3.657899 4.224173 0.000000 2.428917 6.363664 8.382308 2.980498 3.773141 2.977726 2.716843 4.611314 1.100046 2.211584 4.803764 3.852246 4.676664 5.933777 6.158684 7.092719 7.159190 5.578212 8.979704 0.000000 2.449207 7.634625 9.597550 2.487152 3.220365 3.777720 3.384718 5.136382 1.099975 2.246243 5.777583 4.594702 5.824746 7.145537 7.095763 8.261828 8.212624 6.840238 10.134120 1.832176 0.000000 3.787659 7.117873 8.380849 4.821797 4.300511 4.681759 2.185701 2.764168 2.139247 1.118316 4.196337 2.759431 4.819849 6.217604 5.260155 6.991545 6.560953 6.804319 9.247407 2.517829 2.658403 0.000000 3.067239 7.049508 8.388665 4.261296 2.923266 4.309406 2.135959 3.207657 2.167632 1.110884 4.289764 2.943752 4.817814 6.192632 5.382734 7.002884 6.635409 6.701662 9.066329 3.113869 2.500795 1.798549 0.000000 3.362062 2.757189 4.694820 5.053806 4.004560 2.534580 2.372370 4.011160 3.926664 3.704617 2.152720 2.637782 1.094223 2.186623 3.419771 3.459726 3.901356 2.527595 5.192323 3.809810 4.984598 4.409908 4.361464 0.000000 6.747058 5.334618 4.534371 8.561417 6.724469 6.648669 4.121373 2.656991 6.465666 5.208931 2.202883 2.835031 3.452611 3.934087 1.096118 3.436413 2.154916 6.195790 5.770812 6.622102 7.412366 5.312510 5.477198 4.341415 0.000000 8.039152 4.566102 2.535155 9.877980 8.064442 7.485461 5.839813 5.016414 8.184568 7.173048 3.446905 4.743364 3.901400 3.428501 2.187109 2.146493 1.094150 5.861606 3.853545 8.195303 9.220108 7.439087 7.526557 4.995225 2.494587 0.000000 5.232803 7.054469 7.523738 6.671794 5.293901 5.900961 2.674172 1.016452 4.115643 2.633889 3.406878 2.104338 4.584067 5.844228 3.931539 6.170598 5.339504 7.203250 8.573572 4.513786 4.748355 2.259018 2.766173 4.689905 3.585404 6.001192 0.000000 6.125640 6.371277 6.258305 7.764691 6.219876 6.397467 3.303048 1.016059 5.314659 3.918829 2.654480 2.106059 4.040126 5.030234 2.596942 5.003471 3.953410 6.856172 7.458127 5.517467 6.136984 3.698856 4.204544 4.535536 2.021655 4.460272 1.741484 0.000000 2.378588 7.188284 9.766922 0.999196 3.138247 2.882630 5.181848 7.523236 3.616436 4.896290 7.047689 6.467807 6.403178 7.310563 8.436262 8.672280 9.142602 5.961411 9.801556 3.823274 3.480134 5.735333 5.077995 5.347103 9.097283 10.220327 7.482690 8.474400 0.000000 4.562195 2.134682 4.846438 5.724039 5.542517 3.058528 4.531122 6.177674 5.373510 5.651471 4.183403 4.869937 2.847933 2.780094 5.151420 4.117669 5.112096 1.105629 4.961720 4.890792 6.340788 6.275809 6.429689 2.352898 6.191050 6.108426 6.866186 6.598260 5.729940 0.000000 3.989578 2.143604 4.881793 5.303421 4.521693 2.589509 4.392250 6.217212 5.318918 5.528740 4.159301 4.833655 2.808344 2.764681 5.146508 4.119565 5.117291 1.104527 4.708500 5.184399 6.210989 6.393322 6.036816 2.273549 6.175850 6.117711 6.871388 6.717713 5.163579 1.797150 0.000000 5.578960 2.051357 4.790971 6.641872 6.276832 4.017739 5.922193 7.566675 6.788786 7.086101 5.339288 6.225659 3.922709 3.327514 6.105399 4.473007 5.738115 1.099956 4.356568 6.439133 7.687755 7.838887 7.712093 3.620763 7.195036 6.617040 8.301804 7.938342 6.398420 1.808669 1.811500 0.000000 7.854629 2.272494 2.138089 9.355666 8.135425 6.583725 7.110299 7.826067 8.824076 8.543341 5.368136 6.768115 4.372196 2.987126 5.295796 2.861831 4.215437 3.480124 1.100217 8.621241 9.851450 9.183688 9.048653 4.922031 6.285762 4.607373 8.774306 7.790088 9.264689 4.235643 4.102153 3.426504 0.000000 7.951629 3.125029 2.133608 9.597559 7.880010 6.942389 7.045919 7.528502 8.968478 8.475708 5.187973 6.583400 4.481215 3.257201 4.894763 2.760324 3.789887 4.368029 1.106450 8.979608 9.962557 9.171779 8.779996 5.177714 5.748644 4.015988 8.462363 7.442446 9.537968 5.238666 4.597876 4.548450 1.803719 0.000000 9.309228 3.879842 2.051025 10.922259 9.429415 8.171523 8.218502 8.488300 10.170838 9.680151 6.158468 7.638112 5.493697 4.125230 5.666023 3.341086 4.339530 5.222138 1.100842 10.033051 11.215819 10.253323 10.110021 6.260874 6.469356 4.286181 9.478192 8.256676 10.882427 5.929028 5.763473 5.241035 1.815847 1.807683 0.000000 0.5351833 0.1887599 0.1477174 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= 226 226 226 226 226 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57062 LenC2= 9791 LenP2D= 30692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.28D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 226 226 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1310.35753955230 -1310.42261102911 -0.065071476810 -1310.81481459488 -0.392203565772 -1310.84629126714 -0.031476672258 -1310.94939386881 -0.103102601666 -1310.95404975613 -0.004655887320 -1310.95538679420 -0.001337038077 -1310.95564190558 -0.000255111380 -1310.95566348500 -0.000021579419 -1310.95550648943 0.000156995572 -1310.95550548400 0.000001005430 -1310.95550704955 -0.000001565552 -1310.95550713325 -0.000000083701 -1310.95550719941 -0.000000066155 -1310.95550720646 -0.000000007050 -1310.95550720652 -0.000000000059 -1310.95550720660 -0.000000000076 -1310.95550720657 0.000000000023 -1310.95550721 18 1.307788831726e+03 -6.463580809628e+03 2.154496925545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.17126580e-01 -9.99920353e-01 -1.20094098e+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 34 35 16 8 8 8 8 8 7 7 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 0.086368438 -0.018672323 -0.060688887 -0.000519036 0.004396944 -0.005911777 -0.006386898 -0.000797221 0.002118896 0.057800068 0.006055464 -0.030580260 -0.014823890 -0.011779660 0.199912164 -0.143677338 0.046262237 -0.102896707 0.003287562 -0.001391829 -0.002357954 -0.001482914 0.017130522 0.000350360 0.056498371 -0.047922590 -0.033976762 -0.007009015 -0.007644535 0.008810026 0.014811937 -0.002430420 -0.003429015 -0.005915730 -0.015189695 0.002472913 0.009531857 0.007011016 -0.004428201 -0.006836964 -0.007251487 0.003110932 -0.001613839 -0.012409934 0.000251205 0.003475816 -0.014237023 0.002168419 0.003045792 -0.002959187 0.000899958 -0.002850620 0.002911801 -0.009317012 -0.015823494 0.000127828 0.001575317 -0.008880947 0.006410603 0.006083271 -0.008441394 0.006881496 0.003826675 0.001629617 0.000088317 -0.002392323 -0.002088394 0.002570234 -0.003407512 -0.002411447 -0.008091199 0.005065455 0.001688191 -0.003277657 0.001196370 -0.002934017 0.000180884 0.001395948 0.014605315 -0.004544243 0.000564978 -0.011010845 -0.002500178 0.000419466 -0.011758542 0.026187979 0.013140059 0.001459294 0.005491032 -0.000146416 0.005116696 0.003760146 0.006028580 0.004323754 0.008110395 -0.000724674 -0.002858610 0.004608791 -0.000704804 -0.001185748 0.006439030 0.001314615 -0.005133029 0.006474463 0.000256694 0.199912164 0.030923761 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1311.05365407545 -1311.05366990088 -0.000015825432 -1311.05366825245 0.000001648432 -1311.05367004214 -0.000001789695 -1311.05367005921 -0.000000017071 -1311.05367009228 -0.000000033062 -1311.05367009551 -0.000000003237 -1311.05367009586 -0.000000000347 -1311.05367009588 -0.000000000014 -1311.05367009588 -0.000000000008 -1311.05367010 10 1.305802993252e+03 -6.320139330865e+03 2.084270722688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.305329 -18.788830 -18.788692 -18.780586 -18.774493 -18.773996 -14.030306 -13.983618 -9.988865 -9.964109 -9.962795 -9.962419 -9.956812 -9.935878 -9.932673 -9.917677 -9.909880 -9.903816 -9.896892 -7.895117 -5.915020 -5.914025 -5.911912 -0.988921 -0.967521 -0.948067 -0.904627 -0.888665 -0.887895 -0.812653 -0.776011 -0.738054 -0.693717 -0.680290 -0.648418 -0.635324 -0.617618 -0.580386 -0.555494 -0.537995 -0.525108 -0.508895 -0.487336 -0.471228 -0.462026 -0.458695 -0.447749 -0.432607 -0.419103 -0.408192 -0.404981 -0.401515 -0.391284 -0.386920 -0.383382 -0.376495 -0.370914 -0.363357 -0.360438 -0.348819 -0.340287 -0.324819 -0.319259 -0.291182 -0.278113 -0.274713 -0.270918 -0.264095 -0.254439 -0.248296 -0.245269 -0.236319 -0.218955 -0.213589 -0.200722 -0.180169 -0.107428 -0.074644 -0.060014 -0.027385 -0.000223 0.018895 0.023988 0.031914 0.041902 0.055534 0.065760 0.076089 0.087636 0.109032 0.113285 0.116252 0.116751 0.125049 0.132174 0.147755 0.155247 0.167674 0.170508 0.181104 0.183101 0.185481 0.189518 0.193485 0.196618 0.202677 0.216748 0.224187 0.232516 0.235630 0.250218 0.258727 0.265239 0.268655 0.274360 0.280330 0.287422 0.297231 0.301217 0.310363 0.317566 0.320212 0.339022 0.344206 0.347685 0.353515 0.367549 0.375989 0.384501 0.389350 0.403239 0.411662 0.421993 0.425719 0.427824 0.438035 0.449240 0.451076 0.476125 0.478621 0.487022 0.492265 0.508060 0.518061 0.527839 0.551319 0.562605 0.592137 0.595794 0.612389 0.613012 0.623908 0.633558 0.649263 0.670071 0.671245 0.698450 0.718239 0.728597 0.738916 0.758445 0.773822 0.782376 0.785324 0.802605 0.805607 0.822919 0.838613 0.841451 0.856039 0.873171 0.886707 0.904301 0.924529 0.929200 0.945069 0.954450 0.970662 0.973806 1.001309 1.012832 1.038126 1.051738 1.060522 1.083964 1.097135 1.099892 1.113320 1.123418 1.144819 1.155328 1.175018 1.179346 1.196410 1.207765 1.244318 1.250125 1.263200 1.323516 1.366244 1.386525 1.412967 1.509491 1.536266 1.625296 1.752526 1.803920 5.060733 5.072559 5.111275 7.235686 22.272361 22.488620 22.518112 22.532983 22.534527 22.577276 22.595711 22.626558 22.680434 22.728240 22.803362 31.452088 31.579741 41.375019 41.410246 41.457803 41.559956 41.567529 191.447014 121.098619 29.119592 29.116591 29.117087 29.118807 29.118440 22.046406 22.045598 15.956845 15.954246 15.956263 15.955898 15.957874 15.958089 15.958553 15.953586 15.954826 15.954332 15.952169 18.408761 17.471121 17.476973 17.478598 2.587049 2.479581 2.613598 2.769625 2.726100 2.004586 1.914611 1.581342 1.741476 1.744036 1.703211 2.030061 1.677507 1.808722 2.033706 1.696554 1.631331 1.630513 1.307829 1.459298 1.700828 1.846924 1.417450 1.743216 1.471716 1.759900 1.908572 1.277601 1.627596 1.225554 1.422689 1.416961 1.344077 1.492941 1.434737 2.099928 1.237942 1.457739 1.271562 1.445841 2.007336 1.951915 2.178689 1.555594 2.282753 2.121572 2.301614 2.003543 2.460401 1.673996 1.951851 1.644395 1.894051 3.343389 2.719334 1.885489 1.547938 2.777579 2.184708 2.405189 1.673580 1.903146 1.468830 1.884752 1.348299 1.276961 1.476760 1.531340 1.663982 1.437513 1.427988 1.341930 1.238104 1.780912 1.777377 1.580270 1.359902 1.152235 1.392427 1.511991 1.232074 1.619455 1.474326 2.002783 1.419198 1.531627 1.582069 1.424732 1.818750 1.301955 1.620052 1.430241 1.288760 1.497640 1.558031 1.603476 1.686760 1.754760 1.888965 1.690464 1.475914 1.486987 1.671513 1.622577 2.117416 2.156960 2.413205 2.226240 1.843670 2.397555 2.109882 1.877446 2.087743 2.150641 2.186480 2.249936 2.455609 2.198132 2.263301 2.025150 2.370809 1.932912 2.314571 2.213025 2.773217 2.761463 2.585714 2.342293 2.648486 2.695064 2.341590 2.503361 2.446937 2.600116 2.628427 2.336278 2.690776 2.431273 2.650178 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5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74111 1.22728 0.97852 1.00511 1.17627 0.52650 1.79466 1.79732 1.79656 0.20973 0.21011 0.20853 0.66257 0.68999 0.69972 0.38792 0.50816 0.31081 1.13231 0.85939 0.94151 0.90790 1.15150 0.99210 1.28844 0.35487 0.20557 0.46389 1.13231 0.85942 0.94191 0.90256 1.04711 1.12014 1.26420 0.27361 0.29129 0.44878 1.13262 0.85925 0.96067 0.95844 1.06881 1.00954 1.26711 0.46731 0.30954 0.55660 1.13288 0.85886 0.98302 1.01828 1.21597 1.19646 0.84401 0.48634 0.48893 0.29058 1.13285 0.85893 0.97684 1.02273 0.95800 1.11888 1.18655 0.35174 0.45911 0.48007 1.15964 0.83043 0.86913 0.73877 0.89315 1.09897 0.96137 -0.06450 0.31403 0.31898 1.15906 0.83136 0.81587 0.74521 0.98799 0.95996 1.20414 0.23304 0.18840 0.55765 1.17447 0.81393 0.73803 0.75761 0.94179 0.77557 0.88337 0.22777 0.07341 0.17500 1.17428 0.81429 0.72980 0.64616 0.82785 0.88183 0.94648 0.04897 0.13145 0.22026 1.17431 0.81386 0.75070 0.47129 0.88398 0.91725 0.81648 -0.11772 -0.25880 0.19217 1.17446 0.81401 0.77968 0.29757 0.93829 0.83058 0.76757 -0.02122 0.08056 0.18645 1.17429 0.81389 0.74475 0.60727 0.93181 0.92575 0.78572 0.12867 0.13971 0.24907 1.17441 0.81392 0.76806 0.31708 0.94919 0.76613 0.83034 -0.04734 -0.03066 0.20773 1.17434 0.81407 0.74548 0.55096 0.91167 0.91965 0.79335 0.05944 0.14719 0.24704 1.17443 0.81398 0.77032 0.33417 0.77038 0.93578 0.82989 0.00080 -0.02004 0.20208 1.17435 0.81407 0.74992 0.54597 0.93373 0.90373 0.78806 0.11222 0.09259 0.24493 1.17436 0.81428 0.75000 0.69659 0.82570 0.84467 0.95995 0.11726 0.15497 0.19808 1.17438 0.81432 0.75036 0.68477 0.94410 0.76405 0.91783 0.18730 0.09964 0.17436 0.50418 0.20755 0.50273 0.20667 0.50607 0.28708 0.50630 0.23465 0.50293 0.17205 0.51866 0.28315 0.51159 0.23714 0.49467 0.17468 0.49267 0.18185 0.47640 0.15259 0.51117 0.25671 0.50866 0.23239 0.51395 0.25736 0.50933 0.22945 0.51262 0.27258 0.51437 0.25943 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O O O O N N 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 1.069140 -0.297492 -0.281327 -0.589886 -0.515331 -0.545694 -0.119964 -0.682678 -0.560944 -0.421381 0.356474 0.152046 -0.500927 0.251133 -0.363197 0.188206 -0.359583 -0.535843 -0.511100 0.288276 0.290597 0.206843 0.259041 0.325020 0.198185 0.251266 0.330651 0.325482 0.371011 0.232119 0.258953 0.228686 0.261216 0.214801 0.226197 0.00000 6.28503800e-01 -1.34102912e+00 -6.17991796e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5975 -3.4086 -1.5708 4.0789 -116.9812 -92.1924 -126.2612 -14.2133 -12.8208 0.0637 -5.1696 19.6192 -14.4496 -14.2133 -12.8208 0.0637 -17.8985 -42.1761 19.3795 17.4404 -2.5630 18.0268 -19.8268 0.4999 12.1773 4.9216 -6372.9159 -1786.1335 -393.3033 -525.0355 -73.8416 -176.5932 34.1854 87.9222 23.3010 -1239.0320 -1175.8976 -482.4700 48.9533 54.4509 -121.5343 0 -1311.0536701 4.237E-9 2.218E-5 -3.843499,14.5864216,-10.7429227,-10.5672335,-9.5319462,0.0473814 C01 [X(C11H16N2O5S1)] 0.6285038 -1.3410291 -0.6179918 @ -0.000069743 0.000098701 -0.000108709 0.000003263 -0.000000546 -0.000002026 0.000018863 0.000007823 -0.000023143 -0.000031304 -0.000013000 0.000011922 0.000007865 -0.000011896 0.000093424 0.000073198 -0.000045857 0.000030550 0.000021380 -0.000013419 -0.000007230 0.000002095 -0.000003626 0.000002257 0.000015641 -0.000025725 -0.000019313 -0.000027730 0.000021327 0.000012787 0.000015213 0.000009153 -0.000001491 -0.000016396 0.000009389 -0.000003739 0.000003283 -0.000007368 -0.000000461 -0.000003089 0.000001283 -0.000001164 -0.000017222 -0.000007178 0.000001914 -0.000016874 0.000006671 0.000008856 0.000009640 -0.000010623 -0.000002411 -0.000004063 -0.000003532 0.000001200 -0.000007058 -0.000008022 0.000001720 0.000001790 0.000004547 0.000002086 -0.000000688 -0.000002234 0.000002463 0.000002147 -0.000004186 0.000000565 0.000006104 -0.000004394 0.000003773 -0.000000795 0.000001365 0.000001351 0.000007476 0.000000851 -0.000000159 -0.000001505 0.000001060 -0.000002718 0.000003658 0.000000618 0.000001208 -0.000003615 -0.000002008 -0.000001437 0.000006295 -0.000001366 0.000004559 -0.000000013 -0.000001353 -0.000002261 0.000000709 0.000001084 0.000000509 0.000000977 0.000000968 -0.000000581 0.000000108 -0.000002204 -0.000001719 0.000002025 0.000006747 -0.000004518 -0.000001635 -0.000003049 0.000001937 272.19309999999984 AuxInfo=1/0/N:19,18,15,17,10,9,13,11,16,14,12,8,7,4,5,6,3,2,1/E:(15,16)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:35SOOOO1O1N2NCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s1;s7s9;;s7s8s11;s11;s2s13;s11;s3s14;s15s16;s2;s3;s9;s9;s10;s10;s13;s15;s17;s8;s8;s4;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000211254 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H16N2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.19309999999984 0 1 AuxInfo=1/0/N:19,18,15,17,10,9,13,11,16,14,12,8,7,4,5,6,3,2,1/E:(15,16)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:35SOOOO1O1N2NCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s1;s7s9;;s7s8s11;s11;s2s13;s11;s3s14;s15s16;s2;s3;s9;s9;s10;s10;s13;s15;s17;s8;s8;s4;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12116.inp" -scrdir="/scratch/" chk=000211254-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 000211254 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 32 16 16 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000048 0.090783 0.027726 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.644531e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1619.0119669601 230 532 230 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.19309999999984 AuxInfo=1/0/N:19,18,15,17,10,9,13,11,16,14,12,8,7,4,5,6,3,2,1/E:(15,16)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:35SOOOO1O1N2NCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s1;s7s9;;s7s8s11;s11;s2s13;s11;s3s14;s15s16;s2;s3;s9;s9;s10;s10;s13;s15;s17;s8;s8;s4;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.701850 0.000000 7.937186 2.892295 0.000000 1.881145 7.194730 9.645408 0.000000 1.613262 6.192518 8.139525 2.834424 0.000000 1.621012 4.405934 6.938802 2.790386 2.802733 0.000000 2.837587 5.073559 6.447420 4.518839 3.261094 3.241040 0.000000 5.188532 6.187391 6.519993 6.790330 5.301765 5.594877 2.399919 0.000000 1.949788 6.607058 8.525230 2.703648 2.951317 3.044922 2.388632 4.330668 0.000000 2.790468 6.454930 7.907542 4.049017 3.206847 3.773252 1.464089 2.909413 1.524980 0.000000 4.763409 3.765722 4.247229 6.576354 4.996744 4.477072 2.409597 2.470315 4.737687 3.796558 0.000000 4.109404 4.964685 5.740811 5.832546 4.346490 4.300117 1.318249 1.392713 3.630741 2.447704 1.493844 0.000000 4.336318 2.472944 3.773693 6.094413 4.758057 3.609453 2.777263 3.739109 4.752055 4.229647 1.418625 2.492442 0.000000 5.453600 1.402369 2.520797 7.143829 5.825747 4.458558 4.182097 4.926650 6.078798 5.633476 2.464097 3.803761 1.407681 0.000000 6.146333 4.240148 3.693985 7.977447 6.231415 5.840090 3.716570 2.927457 6.081875 5.001905 1.417242 2.562066 2.443983 2.839149 0.000000 6.709532 2.421678 1.399205 8.466615 6.923233 5.843011 5.061602 5.176858 7.190615 6.518575 2.853016 4.345558 2.455904 1.435034 2.461974 0.000000 6.975935 3.710634 2.379462 8.803708 7.074066 6.396771 4.849939 4.332705 7.163967 6.229299 2.445983 3.839328 2.807695 2.450353 1.408975 1.412872 0.000000 4.798778 1.473979 4.365269 6.062862 5.498634 3.309791 4.853868 6.468054 5.887233 6.065022 4.268648 5.125820 2.850440 2.454477 5.118253 3.761975 4.904441 0.000000 8.209463 2.859081 1.478653 9.829506 8.339493 7.086794 7.179864 7.600950 9.096727 8.636838 5.212123 6.669805 4.459295 3.093086 4.878694 2.489063 3.657899 4.224173 0.000000 2.428917 6.363663 8.382308 2.980498 3.773142 2.977726 2.716842 4.611313 1.100047 2.211584 4.803764 3.852245 4.676664 5.933777 6.158684 7.092719 7.159190 5.578212 8.979704 0.000000 2.449207 7.634624 9.597549 2.487152 3.220365 3.777720 3.384717 5.136382 1.099975 2.246242 5.777583 4.594701 5.824746 7.145537 7.095763 8.261827 8.212624 6.840238 10.134120 1.832176 0.000000 3.787659 7.117873 8.380849 4.821797 4.300511 4.681760 2.185702 2.764169 2.139247 1.118317 4.196337 2.759432 4.819849 6.217604 5.260155 6.991545 6.560953 6.804320 9.247408 2.517829 2.658402 0.000000 3.067239 7.049507 8.388665 4.261296 2.923267 4.309406 2.135960 3.207657 2.167632 1.110884 4.289764 2.943752 4.817814 6.192631 5.382734 7.002883 6.635409 6.701662 9.066329 3.113869 2.500794 1.798549 0.000000 3.362062 2.757189 4.694820 5.053806 4.004560 2.534579 2.372370 4.011160 3.926664 3.704617 2.152720 2.637782 1.094223 2.186623 3.419772 3.459726 3.901357 2.527595 5.192324 3.809809 4.984597 4.409908 4.361464 0.000000 6.747058 5.334617 4.534372 8.561417 6.724469 6.648669 4.121373 2.656991 6.465666 5.208931 2.202884 2.835031 3.452612 3.934087 1.096118 3.436413 2.154916 6.195790 5.770813 6.622102 7.412365 5.312510 5.477198 4.341416 0.000000 8.039152 4.566101 2.535155 9.877979 8.064442 7.485460 5.839813 5.016413 8.184568 7.173048 3.446904 4.743364 3.901400 3.428501 2.187108 2.146492 1.094149 5.861606 3.853545 8.195302 9.220107 7.439087 7.526557 4.995225 2.494587 0.000000 5.232803 7.054468 7.523738 6.671794 5.293901 5.900960 2.674172 1.016451 4.115643 2.633889 3.406878 2.104337 4.584067 5.844228 3.931539 6.170597 5.339504 7.203249 8.573571 4.513786 4.748355 2.259019 2.766173 4.689904 3.585403 6.001191 0.000000 6.125639 6.371276 6.258305 7.764690 6.219875 6.397466 3.303047 1.016059 5.314659 3.918828 2.654480 2.106058 4.040126 5.030234 2.596942 5.003471 3.953410 6.856171 7.458127 5.517466 6.136983 3.698856 4.204544 4.535536 2.021655 4.460272 1.741484 0.000000 2.378588 7.188284 9.766922 0.999196 3.138247 2.882631 5.181848 7.523236 3.616435 4.896290 7.047689 6.467807 6.403178 7.310563 8.436263 8.672281 9.142603 5.961411 9.801557 3.823275 3.480134 5.735333 5.077995 5.347104 9.097284 10.220327 7.482690 8.474400 0.000000 4.562195 2.134681 4.846438 5.724039 5.542517 3.058528 4.531122 6.177674 5.373510 5.651471 4.183402 4.869937 2.847933 2.780094 5.151420 4.117669 5.112097 1.105630 4.961720 4.890793 6.340788 6.275809 6.429690 2.352898 6.191050 6.108425 6.866186 6.598260 5.729940 0.000000 3.989578 2.143604 4.881792 5.303420 4.521692 2.589509 4.392249 6.217212 5.318917 5.528740 4.159300 4.833655 2.808343 2.764681 5.146508 4.119565 5.117291 1.104527 4.708500 5.184399 6.210989 6.393322 6.036816 2.273548 6.175850 6.117710 6.871387 6.717712 5.163579 1.797150 0.000000 5.578959 2.051357 4.790970 6.641872 6.276832 4.017739 5.922192 7.566675 6.788785 7.086101 5.339287 6.225659 3.922709 3.327514 6.105399 4.473007 5.738115 1.099956 4.356568 6.439133 7.687755 7.838887 7.712093 3.620762 7.195036 6.617039 8.301804 7.938341 6.398421 1.808668 1.811500 0.000000 7.854629 2.272494 2.138088 9.355666 8.135425 6.583725 7.110298 7.826066 8.824076 8.543341 5.368135 6.768115 4.372196 2.987126 5.295795 2.861831 4.215437 3.480123 1.100217 8.621241 9.851450 9.183688 9.048653 4.922031 6.285762 4.607373 8.774306 7.790087 9.264689 4.235643 4.102153 3.426504 0.000000 7.951629 3.125029 2.133608 9.597559 7.880010 6.942389 7.045919 7.528502 8.968478 8.475708 5.187972 6.583400 4.481215 3.257201 4.894763 2.760325 3.789887 4.368029 1.106450 8.979608 9.962557 9.171780 8.779996 5.177714 5.748644 4.015989 8.462363 7.442446 9.537968 5.238666 4.597876 4.548450 1.803719 0.000000 9.309228 3.879842 2.051025 10.922259 9.429414 8.171523 8.218502 8.488299 10.170838 9.680151 6.158467 7.638112 5.493697 4.125230 5.666022 3.341086 4.339529 5.222138 1.100842 10.033050 11.215819 10.253323 10.110020 6.260873 6.469356 4.286180 9.478192 8.256676 10.882428 5.929028 5.763473 5.241035 1.815847 1.807683 0.000000 C11H16N2O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.19309999999984 AuxInfo=1/0/N:19,18,15,17,10,9,13,11,16,14,12,8,7,4,5,6,3,2,1/E:(15,16)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:35SOOOO1O1N2NCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s1;s7s9;;s7s8s11;s11;s2s13;s11;s3s14;s15s16;s2;s3;s9;s9;s10;s10;s13;s15;s17;s8;s8;s4;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5351834 0.1887599 0.1477174 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57062 LenC2= 9791 LenP2D= 30692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.28D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 226 226 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1310.41146715795 -1310.22704838692 0.184418771031 -1310.37634962942 -0.149301242498 -1309.76269941452 0.613650214897 -1310.85538632157 -1.092686907046 -1310.89464542191 -0.039259100338 -1311.04141988548 -0.146774463575 -1311.04923454142 -0.007814655938 -1311.05297731038 -0.003742768962 -1311.05347211339 -0.000494803009 -1311.05354704551 -0.000074932120 -1311.05355523662 -0.000008191106 -1311.05370394520 -0.000148708581 -1311.05370371124 0.000000233962 -1311.05370410581 -0.000000394570 -1311.05370419867 -0.000000092859 -1311.05370436800 -0.000000169335 -1311.05370437574 -0.000000007737 -1311.05370437691 -0.000000001173 -1311.05370437712 -0.000000000209 -1311.05370437712 0.000000000003 -1311.05370437715 -0.000000000037 -1311.05370438 22 1.305802625502e+03 -6.320138462910e+03 2.084270166071e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036412. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 6.47D+02 1.45D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 3.42D+02 2.96D+00. 105 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 9.97D-01 1.08D-01. 105 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 5.57D-04 2.29D-03. 81 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 6.00D-08 2.10D-05. 12 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 5.45D-12 1.62D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 1.28D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 516 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.900 -7.730 210.013 10.272 3.869 109.440 496.205 -26.579 415.642 16.251 32.935 236.046 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2643.700S 2017-11-20T00:12:59.000+01:00 -88.30534 -18.78883 -18.78870 -18.78059 -18.77450 -18.77401 -14.03030 -13.98361 -9.98887 -9.96411 -9.96281 -9.96243 -9.95682 -9.93588 -9.93267 -9.91769 -9.90989 -9.90383 -9.89691 -7.89513 -5.91503 -5.91403 -5.91192 -0.98892 -0.96753 -0.94807 -0.90463 -0.88867 -0.88790 -0.81265 -0.77603 -0.73806 -0.69372 -0.68029 -0.64842 -0.63533 -0.61762 -0.58039 -0.55550 -0.53800 -0.52511 -0.50890 -0.48734 -0.47123 -0.46203 -0.45870 -0.44775 -0.43261 -0.41910 -0.40820 -0.40499 -0.40152 -0.39129 -0.38693 -0.38338 -0.37650 -0.37092 -0.36336 -0.36044 -0.34882 -0.34029 -0.32482 -0.31926 -0.29119 -0.27812 -0.27472 -0.27092 -0.26410 -0.25444 -0.24830 -0.24527 -0.23632 -0.21896 -0.21358 -0.20072 -0.18017 -0.10743 -0.07465 -0.06002 -0.02739 -0.00024 0.01889 0.02398 0.03190 0.04189 0.05553 0.06575 0.07609 0.08763 0.10902 0.11328 0.11624 0.11674 0.12505 0.13217 0.14775 0.15524 0.16768 0.17050 0.18110 0.18310 0.18548 0.18951 0.19349 0.19661 0.20268 0.21674 0.22418 0.23251 0.23565 0.25021 0.25872 0.26522 0.26863 0.27435 0.28029 0.28737 0.29721 0.30120 0.31035 0.31754 0.32020 0.33899 0.34418 0.34766 0.35349 0.36751 0.37599 0.38444 0.38933 0.40321 0.41164 0.42198 0.42565 0.42779 0.43798 0.44924 0.45102 0.47611 0.47861 0.48699 0.49225 0.50803 0.51805 0.52779 0.55127 0.56258 0.59213 0.59579 0.61238 0.61300 0.62390 0.63355 0.64925 0.67005 0.67124 0.69844 0.71824 0.72861 0.73892 0.75844 0.77385 0.78237 0.78532 0.80259 0.80559 0.82290 0.83861 0.84145 0.85604 0.87317 0.88671 0.90430 0.92452 0.92919 0.94506 0.95443 0.97066 0.97381 1.00130 1.01283 1.03811 1.05174 1.06052 1.08396 1.09713 1.09989 1.11333 1.12340 1.14481 1.15531 1.17500 1.17934 1.19639 1.20776 1.24432 1.25014 1.26321 1.32348 1.36626 1.38652 1.41295 1.50948 1.53628 1.62528 1.75253 1.80390 5.06072 5.07256 5.11125 7.23567 22.27235 22.48861 22.51811 22.53298 22.53452 22.57727 22.59571 22.62655 22.68042 22.72823 22.80335 31.45209 31.57975 41.37502 41.41024 41.45779 41.55995 41.56752 191.44700 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O O O O N N 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 1.068969 -0.297435 -0.281293 -0.589884 -0.515270 -0.545642 -0.119800 -0.682669 -0.560895 -0.421417 0.356521 0.151965 -0.501031 0.250976 -0.363152 0.188117 -0.359489 -0.535853 -0.511018 0.288273 0.290566 0.206866 0.259043 0.325011 0.198201 0.251251 0.330640 0.325482 0.371018 0.232125 0.258969 0.228685 0.261202 0.214788 0.226178 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O O O N N C C C C C C C C C C C 1.068969 -0.297435 -0.281293 -0.218865 -0.515270 -0.545642 -0.119800 -0.026548 0.017944 0.044492 0.356521 0.151965 -0.176020 0.250976 -0.164951 0.188117 -0.108238 0.183926 0.191151 0.00000 -4.84544273e-01 1.39520467e+00 -6.27474077e-01 2.62900233e+02 -7.73038242e+00 2.10012902e+02 1.02721341e+01 3.86861169e+00 1.09439781e+02 -5.5017 -0.0013 -0.0006 0.0011 5.4379 8.0097 16.9556 24.9432 29.6845 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3227 24.8606 29.6773 40.7135 51.8988 69.3422 96.8421 102.1124 117.4709 153.1480 166.5014 173.2638 181.9751 200.9099 211.9960 224.6863 259.3207 275.4121 282.3081 291.6993 299.6077 322.0181 338.2279 341.8619 379.4082 415.2339 432.3950 458.1344 471.6215 475.3449 503.4124 538.8073 542.4134 553.8824 585.2599 611.5818 695.3486 713.1454 728.6440 745.1391 805.7666 810.7289 834.7959 890.1512 924.6819 928.0881 934.2652 939.7458 960.2982 984.0161 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