Gaussian 09 GINC-KIMIK2101 CBGUSER 000140617 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 384.0880000000001 0 1 AuxInfo=1/0/N:23,24,25,26,15,16,17,18,19,20,21,22,1,7,2,8,3,9,4,10,5,11,6,12,13,14/E:(1,2)(3,4)(6,7,8,9,10,11)(13,14,15,16,17,18,19,20,21,22,23,24)(25,26)/CRV:13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1/rA:30O1O1O1O1O1O1O1O1O1O1O1O1O1O1NNNNNNNNCCCCHHHH/rB:;;;;;;;;;;;;;;s1s7;s2s8;s3s9;s4s10;s5s11;s6s12;s13s14s15;s15;s15;s16s17s18s23;s19s20s21s24;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13424.inp" -scrdir="/scratch/" chk=000140617.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000140617 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 16 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2 0 0 0 0 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 (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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 15 15 16 17 18 19 20 21 23 23 23 24 24 24 16 17 18 19 20 21 16 17 18 19 20 21 22 22 22 23 24 25 25 25 26 26 26 25 27 28 26 29 30 1.2404 1.239 1.2404 1.2404 1.2391 1.2405 1.2384 1.2398 1.2387 1.2385 1.2398 1.2386 1.2368 1.2369 1.3972 1.4659 1.4646 1.5273 1.5295 1.5314 1.5273 1.5293 1.5316 1.5403 1.0964 1.0989 1.5404 1.1008 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 23 1 1 7 2 2 8 3 3 9 4 4 10 5 5 11 6 6 12 13 13 14 15 15 15 25 25 27 15 15 15 26 26 29 16 16 16 17 17 18 19 19 19 20 20 21 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 24 7 25 25 8 25 25 9 25 25 10 26 26 11 26 26 12 26 26 14 15 15 25 27 28 27 28 28 26 29 30 29 30 30 17 18 23 18 23 23 20 21 24 21 24 24 115.7921 115.8908 110.9072 124.3781 117.8592 117.7359 124.5235 118.1762 117.2062 124.4917 117.8426 117.6459 124.3822 117.8647 117.7261 124.5214 118.1695 117.2147 124.4915 117.8439 117.6444 125.753 117.0711 117.1341 113.761 108.0803 110.9921 106.714 112.1039 104.5918 113.7427 109.9924 111.0608 108.6693 109.6202 103.2108 110.5387 104.8517 113.1694 108.5195 108.5674 111.0852 110.5507 104.8414 113.1726 108.5197 108.5736 111.0733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 24 24 22 22 22 24 24 24 22 22 22 23 23 23 1 1 1 7 7 7 2 2 2 8 8 8 3 3 3 9 9 9 4 4 4 10 10 10 5 5 5 11 11 11 6 6 6 12 12 12 15 15 15 27 27 27 28 28 28 15 15 15 29 29 29 30 30 30 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 13 14 13 14 25 27 28 25 27 28 26 29 30 26 29 30 17 18 23 17 18 23 16 18 23 16 18 23 16 17 23 16 17 23 20 21 24 20 21 24 19 21 24 19 21 24 19 20 24 19 20 24 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 -72.4676 109.7471 59.9955 -117.7898 -73.4104 168.2773 54.1275 151.8605 33.5482 -80.6016 107.1779 -14.9735 -128.5953 -118.1413 119.7073 6.0855 152.0294 -91.2103 30.01 -26.1707 90.5897 -148.1901 -34.6854 -149.1521 90.0004 148.681 34.2144 -86.6331 122.5717 -119.2892 -0.0101 -58.9715 59.1676 178.4467 152.0291 -91.2102 29.9905 -26.1637 90.597 -148.2023 -34.691 -149.1519 90.0112 148.6793 34.2184 -86.6185 122.575 -119.2773 0.0024 -58.986 59.1617 178.4414 79.9952 -43.1204 -162.3707 -160.9107 75.9737 -43.2766 -46.9654 -170.081 70.6687 60.0051 -63.1326 177.6201 -177.1153 59.747 -59.5003 -64.9955 171.8668 52.6195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 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 30 30 30 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= 13530 NPrTT= 72948 LenC2= 11524 LenP2D= 37081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.76D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00202 0.00320 0.00435 0.00504 0.00662 0.00874 0.00894 0.01120 0.01320 0.01465 0.02940 0.04326 0.04720 0.04932 0.05017 0.05317 0.05412 0.05502 0.05777 0.05829 0.06094 0.06306 0.06412 0.06900 0.07316 0.07987 0.08558 0.09697 0.09903 0.11526 0.13377 0.14219 0.14869 0.16054 0.16597 0.17595 0.18479 0.19161 0.22864 0.23304 0.24579 0.24802 0.24982 0.25183 0.25314 0.25509 0.25708 0.25909 0.26209 0.26628 0.27539 0.27702 0.28158 0.28672 0.28959 0.29511 0.29784 0.30145 0.30404 0.32411 0.33067 0.33554 0.33703 0.33957 0.34014 0.35313 0.37326 0.38286 0.47793 0.68042 0.74520 0.83335 0.84937 0.86164 0.86264 0.87054 0.87066 0.87267 0.87407 0.87861 0.87960 0.88375 0.88509 RFO step: Lambda=-6.16298638D-07. 1 2 3 0.00178620 0.00000195 0.00000000 0.00000148 0.00000011 0.00000011 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 A47 A48 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 2.41536 2.41633 2.41247 2.43273 2.39935 2.41996 2.39240 2.41204 2.40112 2.39797 2.40973 2.39955 2.41959 2.41727 2.73712 2.76765 2.77473 2.99843 2.92264 3.03045 2.94839 2.97731 3.00557 2.92679 2.08245 2.09469 2.91847 2.08968 2.08062 2.01418 2.02334 2.13481 2.23879 1.97829 2.06474 2.22345 2.00294 2.05679 2.22428 2.03452 2.02419 2.21981 2.01292 2.04998 2.24574 2.04222 1.99373 2.23001 2.02002 2.03308 2.22794 2.03751 2.01756 2.06112 1.87631 1.93623 1.84379 1.83569 1.90501 2.01688 1.91234 1.90974 1.85978 1.87492 1.88564 1.89568 1.80454 1.96003 1.86729 2.02107 1.90051 1.91886 1.83281 1.97802 1.86268 1.95464 1.90928 -2.92600 0.23411 -0.26015 2.89996 -1.34828 2.85338 0.77171 2.30240 0.22087 -1.86080 1.67519 -0.42528 -2.48968 -1.97794 2.20477 0.14037 3.06991 -1.23411 0.81174 -0.12325 1.85592 -2.38142 -1.21966 3.12612 1.00413 1.92148 -0.01593 -2.13791 2.57683 -1.70670 0.48962 -0.58442 1.41523 -2.67164 2.41042 -1.87486 0.20812 -0.76197 1.23594 -2.96427 -0.51802 -2.49679 1.69744 2.67706 0.69830 -1.39067 1.94276 -2.30364 -0.18561 -1.18657 0.85022 2.96825 1.68915 -0.50218 -2.60631 -2.49557 1.59629 -0.50785 -0.48151 -2.67283 1.50622 1.00457 -1.17860 3.04315 3.13340 0.95023 -1.11121 -1.13238 2.96764 0.90620 -0.00007 -0.00005 -0.00001 0.00004 0.00003 -0.00016 0.00000 -0.00011 0.00003 -0.00001 0.00002 -0.00003 -0.00002 -0.00002 0.00003 0.00008 -0.00005 -0.00002 0.00009 -0.00006 -0.00011 0.00000 0.00015 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00012 -0.00017 0.00005 0.00002 -0.00002 -0.00001 0.00002 0.00013 -0.00015 0.00002 -0.00010 0.00008 -0.00001 0.00000 0.00000 -0.00004 0.00003 0.00001 0.00004 0.00002 -0.00006 0.00007 -0.00005 -0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00007 0.00008 0.00003 -0.00008 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00007 -0.00002 -0.00003 -0.00003 0.00002 0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00004 0.00002 0.00003 0.00003 -0.00003 -0.00001 -0.00001 -0.00004 0.00001 0.00004 -0.00003 0.00002 0.00005 0.00003 0.00004 -0.00003 0.00002 0.00004 -0.00004 0.00003 0.00000 0.00004 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00009 0.00005 0.00005 0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00013 0.00006 -0.00005 -0.00009 0.00014 0.00006 -0.00006 0.00006 0.00008 0.00001 -0.00010 0.00008 -0.00002 0.00002 0.00022 0.00000 0.00003 -0.00009 -0.00022 0.00005 0.00025 -0.00004 -0.00040 0.00004 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00009 -0.00012 -0.00004 -0.00004 -0.00004 0.00007 -0.00003 0.00008 -0.00004 0.00003 0.00012 -0.00015 0.00007 0.00000 -0.00006 0.00002 -0.00020 0.00019 -0.00006 0.00003 0.00003 0.00009 -0.00005 -0.00004 -0.00015 0.00001 0.00010 -0.00002 0.00003 0.00002 -0.00011 -0.00012 0.00019 -0.00008 0.00011 0.00001 0.00030 -0.00008 -0.00002 0.00007 -0.00026 0.00001 -0.00003 -0.00011 -0.00003 0.00033 -0.00022 0.00009 0.00029 0.00036 -0.00021 -0.00014 -0.00026 -0.00015 -0.00024 0.00029 0.00040 0.00031 0.00025 0.00052 0.00047 -0.00029 -0.00002 -0.00007 -0.00005 0.00011 0.00007 -0.00028 -0.00011 -0.00016 0.00197 0.00189 0.00199 0.00209 0.00201 0.00211 -0.00207 -0.00175 -0.00201 -0.00197 -0.00165 -0.00191 -0.00170 -0.00139 -0.00136 -0.00142 -0.00111 -0.00107 0.00006 0.00002 -0.00017 -0.00013 -0.00016 -0.00036 -0.00005 0.00001 -0.00001 0.00013 0.00019 0.00017 0.00041 0.00024 0.00031 0.00031 0.00014 0.00021 0.00035 0.00017 0.00025 0.00119 0.00143 0.00110 0.00090 0.00115 0.00082 0.00093 0.00117 0.00084 -0.00033 -0.00034 0.00012 0.00022 -0.00031 -0.00029 0.00013 -0.00016 -0.00018 -0.00004 0.00025 -0.00023 -0.00008 -0.00019 0.00040 0.00026 -0.00010 0.00006 0.00089 -0.00009 -0.00074 -0.00011 0.00125 -0.00036 0.00007 0.00000 -0.00004 -0.00011 0.00005 0.00038 -0.00031 0.00009 0.00013 0.00009 -0.00018 0.00018 0.00029 -0.00047 -0.00008 -0.00026 0.00033 -0.00011 -0.00012 0.00020 -0.00010 0.00038 -0.00026 0.00027 -0.00003 -0.00024 0.00021 -0.00012 -0.00008 -0.00026 -0.00011 0.00009 0.00001 0.00037 -0.00010 -0.00016 -0.00011 0.00014 0.00003 0.00009 0.00003 -0.00013 0.00011 0.00024 -0.00022 -0.00027 0.00030 0.00020 0.00008 0.00028 -0.00069 0.00031 -0.00026 0.00014 -0.00003 0.00048 0.00031 0.00001 0.00026 0.00040 -0.00024 0.00000 0.00014 -0.00103 -0.00087 -0.00092 -0.00059 -0.00042 -0.00047 -0.00278 -0.00303 -0.00250 -0.00216 -0.00241 -0.00188 -0.00044 -0.00040 -0.00045 -0.00050 -0.00046 -0.00051 0.00031 0.00013 -0.00016 0.00023 0.00005 -0.00024 0.00032 -0.00035 -0.00046 -0.00025 -0.00092 -0.00104 0.00051 0.00068 0.00127 0.00012 0.00030 0.00088 0.00314 0.00308 0.00289 0.00245 0.00239 0.00220 0.00060 0.00080 0.00104 0.00030 0.00050 0.00074 0.00035 0.00055 0.00080 0.00060 -0.00014 0.00070 0.00037 -0.00037 0.00047 0.00046 -0.00028 0.00056 -0.00020 -0.00028 0.00007 0.00013 -0.00017 -0.00023 0.00007 -0.00010 -0.00010 -0.00002 0.00015 -0.00015 -0.00010 -0.00018 0.00062 0.00026 -0.00008 -0.00003 0.00067 -0.00004 -0.00049 -0.00015 0.00085 -0.00032 0.00005 0.00001 -0.00006 -0.00010 0.00005 0.00029 -0.00042 0.00005 0.00009 0.00005 -0.00011 0.00015 0.00036 -0.00051 -0.00005 -0.00014 0.00019 -0.00004 -0.00011 0.00014 -0.00008 0.00019 -0.00007 0.00021 0.00000 -0.00021 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2.92647 2.08251 2.09470 2.91841 2.08958 2.08066 2.01447 2.02292 2.13486 2.23887 1.97834 2.06462 2.22360 2.00331 2.05628 2.22423 2.03438 2.02438 2.21978 2.01280 2.05012 2.24566 2.04241 1.99366 2.23023 2.02002 2.03287 2.22824 2.03734 2.01743 2.06071 1.87621 1.93642 1.84378 1.83609 1.90493 2.01661 1.91211 1.91007 1.85973 1.87513 1.88567 1.89585 1.80457 1.96024 1.86714 2.02054 1.90082 1.91903 1.83278 1.97827 1.86232 1.95473 1.90911 -2.92558 0.23443 -0.25987 2.90014 -1.34853 2.85349 0.77186 2.30244 0.22127 -1.86035 1.67442 -0.42562 -2.49012 -1.97882 2.20432 0.13982 3.06708 -1.23703 0.80930 -0.12568 1.85339 -2.38346 -1.21814 3.12760 1.00567 1.92307 -0.01438 -2.13631 2.57507 -1.70833 0.48744 -0.58617 1.41363 -2.67379 2.40904 -1.87660 0.20630 -0.76364 1.23390 -2.96638 -0.51746 -2.49608 1.69853 2.67705 0.69843 -1.39014 1.94585 -2.30054 -0.18272 -1.18399 0.85280 2.97063 1.69016 -0.50114 -2.60496 -2.49496 1.59692 -0.50689 -0.48080 -2.67211 1.50726 1.00636 -1.17731 3.04495 3.13468 0.95101 -1.10992 -1.13098 2.96853 0.90760 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000046 0.009143 0.001786 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.487416e-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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 15 15 16 17 18 19 20 21 23 23 23 24 24 24 16 17 18 19 20 21 16 17 18 19 20 21 22 22 22 23 24 25 25 25 26 26 26 25 27 28 26 29 30 1.2782 1.2787 1.2766 1.2873 1.2697 1.2806 1.266 1.2764 1.2706 1.2689 1.2752 1.2698 1.2804 1.2792 1.4484 1.4646 1.4683 1.5867 1.5466 1.6036 1.5602 1.5755 1.5905 1.5488 1.102 1.1085 1.5444 1.1058 1.101 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 22 22 23 1 1 7 2 2 8 3 3 9 4 4 10 5 5 11 6 6 12 13 13 14 15 15 15 25 25 27 15 15 15 26 26 29 16 16 16 17 17 18 19 19 19 20 20 21 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 24 7 25 25 8 25 25 9 25 25 10 26 26 11 26 26 12 26 26 14 15 15 25 27 28 27 28 28 26 29 30 29 30 30 17 18 23 18 23 23 20 21 24 21 24 24 115.4041 115.9288 122.3158 128.2732 113.3476 118.3008 127.3943 114.7603 117.8455 127.4417 116.5694 115.9777 127.1859 115.3316 117.4551 128.6715 117.0106 114.2325 127.7704 115.7383 116.4869 127.6518 116.7407 115.5975 118.0934 107.5045 110.938 105.6413 105.1772 109.1488 115.5587 109.5692 109.4203 106.5575 107.4252 108.039 108.6143 103.3926 112.3012 106.988 115.7991 108.8909 109.9427 105.0124 113.3319 106.724 111.9928 109.3937 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 23 23 24 24 22 22 22 24 24 24 22 22 22 23 23 23 1 1 1 7 7 7 2 2 2 8 8 8 3 3 3 9 9 9 4 4 4 10 10 10 5 5 5 11 11 11 6 6 6 12 12 12 15 15 15 27 27 27 28 28 28 15 15 15 29 29 29 30 30 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 13 14 13 14 25 27 28 25 27 28 26 29 30 26 29 30 17 18 23 17 18 23 16 18 23 16 18 23 16 17 23 16 17 23 20 21 24 20 21 24 19 21 24 19 21 24 19 20 24 19 20 24 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 -167.6477 13.4133 -14.9053 166.1557 -77.2507 163.4866 44.2156 131.9176 12.6549 -106.6161 95.9815 -24.3667 -142.6479 -113.3279 126.3239 8.0427 175.893 -70.7093 46.509 -7.0616 106.3362 -136.4455 -69.8813 179.1133 57.5326 110.0927 -0.9127 -122.4933 147.6416 -97.7869 28.053 -33.485 81.0865 -153.0736 138.1067 -107.4218 11.9242 -43.6576 70.8139 -169.8402 -29.6806 -143.0554 97.2559 153.3842 40.0095 -79.6792 111.312 -131.9886 -10.6344 -67.9853 48.7141 170.0682 96.7811 -28.7726 -149.3306 -142.9859 91.4605 -29.0976 -27.5883 -153.142 86.3 57.5577 -67.5288 174.3595 179.5306 54.4441 -63.6675 -64.8805 170.0331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 0 384.0880000000001 AuxInfo=1/0/N:23,24,25,26,15,16,17,18,19,20,21,22,1,7,2,8,3,9,4,10,5,11,6,12,13,14/E:(1,2)(3,4)(6,7,8,9,10,11)(13,14,15,16,17,18,19,20,21,22,23,24)(25,26)/CRV:13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1/rA:30O1O1O1O1O1O1O1O1O1O1O1O1O1O1NNNNNNNNCCCCHHHH/rB:;;;;;;;;;;;;;;s1s7;s2s8;s3s9;s4s10;s5s11;s6s12;s13s14s15;s15;s15;s16s17s18s23;s19s20s21s24;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.833398 0.000000 3.747739 4.562261 0.000000 5.908401 4.150681 4.190823 0.000000 6.098875 3.496475 6.662637 3.833357 0.000000 7.362328 6.635577 6.707527 3.747829 4.562364 0.000000 2.192538 2.637992 4.246341 5.976980 5.806281 8.220590 0.000000 4.671269 2.193997 3.418615 2.974779 4.400609 6.389441 3.778462 0.000000 3.662758 3.860420 2.193876 5.199888 6.885638 8.199169 3.037429 3.003281 0.000000 7.021708 4.212311 6.065918 2.192555 2.637965 4.246375 6.655387 3.677747 6.537815 0.000000 7.067480 5.405372 7.712925 4.671286 2.194077 3.418665 7.358660 6.161121 8.413952 3.778459 0.000000 8.345538 6.541726 7.567462 3.662743 3.860459 2.193866 8.670057 6.246786 8.681293 3.037366 3.003324 0.000000 3.281800 4.416193 5.453647 5.332102 4.413704 5.119755 4.587189 5.556986 6.134634 5.984103 4.455511 6.263916 0.000000 3.570110 2.785886 5.710145 5.027197 3.059217 5.771738 3.681955 4.531634 5.717714 5.039832 4.026365 6.151712 2.201670 0.000000 3.488199 2.990899 4.113301 3.156665 3.134735 4.147315 4.109490 3.552592 4.854274 3.961618 3.837468 4.875754 2.248270 2.249093 0.000000 1.240426 2.773794 3.374419 5.286868 5.526072 7.296434 1.238442 3.589449 2.819856 6.265692 6.829005 7.983039 3.738698 3.352119 3.252733 0.000000 3.607893 1.239049 3.406503 3.449561 4.037085 6.328100 2.721397 1.239811 2.897272 4.089839 5.773099 6.407110 4.555609 3.454997 2.813564 2.512192 0.000000 3.116051 3.576241 1.240386 4.306142 6.170627 7.052218 3.107583 2.710465 1.238699 5.846644 7.487309 7.700345 5.175440 5.030633 3.832503 2.424223 2.484396 0.000000 6.227825 4.044183 5.179412 1.240361 2.773836 3.374495 6.201797 3.429078 5.975566 1.238479 3.589526 2.819855 5.130974 4.581471 3.057030 5.608638 3.705758 5.112182 0.000000 6.320720 4.319609 6.697011 3.607855 1.239146 3.406513 6.428693 4.937353 7.299440 2.721362 1.239827 2.897229 4.172205 3.452067 2.998632 5.926519 4.617488 6.417892 2.512220 0.000000 7.283252 5.921801 6.638240 3.116002 3.576327 1.240469 7.814989 5.700356 7.870603 3.107492 2.710591 1.238607 5.170448 5.326786 3.854177 7.027075 5.714741 6.812892 2.424191 2.484417 0.000000 3.182625 3.254529 5.032391 4.512645 3.392960 4.959960 3.927107 4.499147 5.481180 4.972482 3.942472 5.724592 1.236815 1.236900 1.397189 3.206184 3.495226 4.585310 4.235381 3.385742 4.727878 0.000000 2.806925 3.179753 2.686467 3.201994 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5.874349 8.300547 0.000000 4.546205 2.290522 3.271685 3.074418 4.743868 6.798347 3.461151 0.000000 3.088747 4.305312 2.283983 4.805859 7.107832 8.086756 3.199865 2.999329 0.000000 7.380228 3.973411 5.536488 2.289577 2.827654 4.094304 6.752129 4.163446 6.684411 0.000000 7.728289 4.979836 7.484989 4.725410 2.293801 3.583728 7.469765 6.604421 8.565374 3.930051 0.000000 8.797370 6.024619 7.165598 4.030257 3.794567 2.290022 8.694117 6.727445 8.760767 2.929262 2.916282 0.000000 5.195217 3.799870 6.311642 4.847693 3.213860 4.872945 5.255417 5.798997 6.918737 5.289727 3.084469 5.353419 0.000000 3.043047 3.094650 5.216325 4.974418 4.430420 6.259163 3.234494 4.856474 5.225184 6.068713 5.146842 6.950884 2.297095 0.000000 3.939376 2.798070 4.023335 2.922051 3.432655 4.142267 4.280142 4.071389 4.958615 4.228716 3.948242 4.959317 2.325131 2.309793 0.000000 1.278156 3.018118 3.623039 4.863143 5.793857 7.491677 1.266002 3.423365 2.671262 6.461494 7.122130 8.169686 4.838832 2.782222 3.513014 0.000000 3.694400 1.278666 3.293594 2.941267 4.058493 6.263345 2.708045 1.276396 3.129194 4.149780 5.804881 6.370623 4.610808 3.584814 2.988579 2.544834 0.000000 2.945484 3.710438 1.276625 3.694369 6.214277 6.827666 3.346582 2.642637 1.270620 5.725838 7.490956 7.597684 5.984292 4.547530 3.866331 2.503601 2.532372 0.000000 6.364531 3.457247 4.578441 1.287344 2.784500 3.372152 6.044754 3.768482 5.901763 1.268949 3.670857 2.972711 4.471984 5.129251 3.096384 5.568818 3.511776 4.823174 0.000000 6.901532 3.839193 6.450220 3.623118 1.269683 3.563143 6.487708 5.353100 7.450777 2.871405 1.275173 2.849278 2.927696 4.565671 3.173446 6.173470 4.616846 6.409198 2.567766 0.000000 7.745100 5.422350 6.223856 3.339105 3.628380 1.280587 7.875825 6.170875 7.889840 3.005064 2.737728 1.269788 4.521124 5.997165 3.909364 7.229495 5.680535 6.678738 2.499891 2.540486 0.000000 3.955802 3.019357 5.188103 4.243240 3.513191 5.064174 4.138348 4.850632 5.676582 5.157244 3.943221 5.728176 1.280391 1.279167 1.448419 3.597078 3.613663 4.773271 4.195371 3.412806 4.774338 0.000000 2.881564 3.025038 2.767557 3.020076 4.630741 4.978131 3.648236 3.583795 3.677104 4.896440 5.375228 5.995099 3.612579 2.650582 1.464578 2.604126 2.622156 2.564901 3.727724 4.512253 4.909457 2.462316 0.000000 5.299679 3.835548 4.634508 2.747545 3.345910 2.687405 5.712762 4.906206 6.030940 3.744756 3.158141 3.715139 2.691384 3.608169 1.468326 4.932486 4.037840 4.828719 2.593853 2.586471 2.558519 2.472602 2.569085 0.000000 2.399743 2.383999 2.456184 3.310906 4.925575 6.190866 2.454607 2.421833 2.443601 5.083922 6.228040 6.836892 4.490277 3.039852 2.584588 1.586700 1.546595 1.603643 4.136407 5.182210 5.910670 3.273450 1.548791 3.813875 0.000000 6.387602 3.854055 5.272337 2.410451 2.431331 2.436902 6.333323 4.838094 6.641813 2.422836 2.399489 2.437912 3.360752 4.584155 2.549079 5.767573 4.204026 5.482826 1.560219 1.575524 1.590479 3.417281 3.653921 1.544385 4.514911 0.000000 3.630393 3.699336 2.161255 2.562029 5.036701 4.531902 4.502478 3.731919 3.741523 4.704686 5.637566 5.712267 4.365109 3.725675 2.080926 3.429544 3.079886 2.491620 3.492678 4.769779 4.605221 3.361073 1.101986 2.600173 2.129191 3.594159 0.000000 2.315388 3.824628 3.234142 4.094552 5.474066 5.592771 3.722657 4.464105 3.908042 5.973128 6.016983 6.844114 3.817217 2.506228 2.129310 2.544546 3.471579 2.966172 4.785179 5.302656 5.691314 2.646250 1.108461 3.216482 2.127524 4.521659 1.801228 0.000000 5.800224 4.586348 5.597977 3.831761 3.677505 2.709245 6.333169 5.916076 6.938171 4.542915 2.841728 3.896077 2.313692 3.741655 2.113409 5.566087 4.955490 5.758903 3.514355 2.730756 2.768451 2.533916 3.319418 1.105813 4.657221 2.140401 3.475276 3.695753 0.000000 5.439183 4.496788 4.178932 2.655814 4.297815 2.398775 6.140200 5.115504 5.905005 4.061737 4.045740 3.920612 3.691255 4.301040 2.107906 5.208888 4.403544 4.645592 2.844019 3.511762 2.679733 3.318912 2.629744 1.101014 3.967694 2.148431 2.221520 3.216852 1.785804 0.000000 0.3802853 0.1600540 0.1427525 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= 259 259 260 261 261 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 13530 NPrTT= 72948 LenC2= 11459 LenP2D= 36758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.04D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 261 261 261 261 261 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1641.72119046232 -1641.50771458309 0.213475879232 -1638.98077503684 2.526939546244 -1633.61271361850 5.368061418341 -1633.61283739734 -0.000123778838 -1628.99514771695 4.617689680385 -1606.74372364846 22.251424068499 -1606.51923790367 0.224485744790 -1633.26233339507 -26.743095491405 -1635.04224164119 -1.779908246115 -1632.97923483072 2.063006810464 -1642.76586246160 -9.786627630873 -1639.37976115363 3.386101307966 -1636.76872086257 2.611040291064 -1642.85482012303 -6.086099260462 -1643.15888221608 -0.304062093049 -1643.27827113480 -0.119388918723 -1643.32481550837 -0.046544373567 -1643.34237912360 -0.017563615235 -1643.34622466022 -0.003845536621 -1643.34672928625 -0.000504626024 -1643.34692685516 -0.000197568909 -1643.34693456364 -0.000007708481 -1643.34694254104 -0.000007977407 -1643.34694397740 -0.000001436354 -1643.34694560518 -0.000001627782 -1643.34694788143 -0.000002276254 -1643.34694814839 -0.000000266951 -1643.34694924850 -0.000001100116 -1643.34694947403 -0.000000225530 -1643.34694960497 -0.000000130935 -1643.34694965065 -0.000000045681 -1643.34694965413 -0.000000003482 -1643.34694965452 -0.000000000395 -1643.34694965469 -0.000000000162 -1643.34694965464 0.000000000042 -1643.34694965 36 1.639663325463e+03 -9.503486172341e+03 3.397662074389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645335. IVT= 237834 IEndB= 237834 NGot= 2818572288 MDV= 2168659374 LenX= 2168659374 LenY= 2168587109 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.90720178e-01 1.68577050e-01 1.83972588e+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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 6 6 6 6 1 1 1 1 0.002620131 -0.027023205 0.054523382 0.004294898 -0.039107112 -0.024368934 0.022674672 0.014768746 0.049152311 -0.034748753 0.023865514 0.045160240 -0.033670467 0.008063192 -0.034957467 -0.009657779 -0.013805975 0.053974462 -0.024782127 0.004786244 -0.045412759 0.006792384 0.056642229 0.007423780 -0.038542363 0.004298732 -0.036570115 0.024077325 0.007119668 -0.042127441 0.042928414 -0.031276296 0.025304212 0.031077442 0.021531281 -0.038059325 -0.001596720 -0.038916856 0.058218163 -0.008590348 -0.014358832 -0.050529398 0.013771889 0.075267924 0.001801547 0.007678067 0.004199248 -0.015020958 -0.006906457 -0.009256213 -0.002748163 0.007540003 -0.003126364 -0.004900197 0.003853601 -0.015562263 -0.013504148 -0.004862796 0.011660115 -0.004928390 -0.005027249 -0.007399651 -0.006207935 0.002901730 -0.012643214 -0.009888247 -0.009176143 0.002907052 0.003881180 0.007591510 -0.010362930 0.009863513 0.015076829 -0.005494197 0.014181222 -0.012812189 -0.005783668 0.011187063 0.001496799 0.004483067 -0.004556795 -0.010411820 -0.005646048 0.001645741 0.005167013 -0.004072769 -0.000934915 0.001242503 0.004242579 -0.001601627 0.075267924 0.024168871 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1643.42391375445 -1643.42409199940 -0.000178244955 -1643.42405574447 0.000036254935 -1643.42409462084 -0.000038876367 -1643.42397812622 0.000116494612 -1643.42395656981 0.000021556411 -1643.42397879278 -0.000022222968 -1643.42397947585 -0.000000683066 -1643.42397952121 -0.000000045368 -1643.42397983299 -0.000000311778 -1643.42397984480 -0.000000011807 -1643.42397984718 -0.000000002385 -1643.42397984792 -0.000000000734 -1643.42397984806 -0.000000000139 -1643.42397984800 0.000000000058 -1643.42397985 15 1.637444862764e+03 -9.436452244766e+03 3.366358124267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645335. IVT= 237834 IEndB= 237834 NGot= 2818572288 MDV= 2168659374 LenX= 2168659374 LenY= 2168587109 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.891748 -18.891477 -18.890222 -18.886317 -18.882121 -18.881134 -18.880458 -18.878933 -18.874702 -18.873318 -18.872579 -18.872568 -18.861403 -18.860653 -14.296522 -14.294974 -14.291674 -14.287525 -14.285988 -14.280622 -14.280526 -14.158507 -10.131899 -10.122366 -10.051582 -10.042826 -1.211645 -1.201377 -1.195885 -1.190680 -1.188827 -1.183998 -1.180159 -1.054392 -1.049768 -1.043958 -1.043685 -1.038467 -1.034316 -1.030842 -0.973831 -0.888395 -0.871940 -0.763601 -0.755974 -0.720202 -0.714822 -0.710663 -0.699091 -0.639546 -0.593093 -0.587656 -0.584232 -0.575456 -0.571999 -0.569044 -0.563444 -0.560368 -0.551071 -0.541572 -0.531592 -0.526134 -0.524965 -0.520199 -0.518639 -0.517452 -0.511203 -0.508729 -0.508218 -0.503471 -0.502839 -0.491492 -0.489014 -0.474518 -0.467359 -0.455115 -0.362150 -0.356976 -0.353122 -0.346469 -0.346019 -0.341187 -0.337441 -0.335520 -0.333645 -0.332325 -0.330323 -0.326518 -0.324180 -0.320759 -0.318628 -0.316933 -0.313307 -0.310878 -0.309180 -0.306077 -0.302861 -0.300119 -0.220704 -0.200127 -0.199942 -0.197039 -0.193389 -0.188911 -0.165634 -0.079675 -0.061558 -0.053848 -0.042537 -0.036866 -0.034933 -0.028908 0.012704 0.028271 0.042678 0.054806 0.059822 0.067258 0.073700 0.080838 0.085731 0.090032 0.094216 0.095909 0.110701 0.135514 0.142135 0.153272 0.166597 0.177098 0.189747 0.193689 0.208940 0.211497 0.217962 0.230795 0.237679 0.251381 0.258758 0.270387 0.280503 0.283519 0.288228 0.304184 0.343148 0.346639 0.352370 0.371858 0.387144 0.392797 0.400232 0.410611 0.419568 0.423526 0.428461 0.435976 0.441668 0.451900 0.463412 0.475296 0.481259 0.490247 0.493613 0.499827 0.507464 0.514840 0.519546 0.521718 0.531178 0.542766 0.548969 0.559378 0.565873 0.574050 0.576200 0.579465 0.588757 0.599522 0.612538 0.618433 0.630472 0.637902 0.662842 0.669750 0.677016 0.684526 0.696042 0.705629 0.710065 0.720172 0.725235 0.741331 0.743939 0.744939 0.755207 0.768613 0.776368 0.786111 0.793889 0.809521 0.817573 0.831110 0.843029 0.855526 0.863918 0.880094 0.886300 0.907691 0.922264 0.950933 0.965833 0.990063 0.994645 1.020613 1.049157 1.058523 1.070471 1.091286 1.111452 1.146707 1.189144 1.217295 1.232531 1.239548 1.277331 1.327239 1.400197 1.441761 1.526140 1.549929 1.564177 1.585100 1.600595 1.625877 1.646076 1.667011 1.673890 1.687419 1.701307 1.739816 1.756529 1.806651 22.338288 22.394927 22.499880 22.556714 31.139188 31.169489 31.184957 31.213407 31.232487 31.242466 31.255662 31.397494 41.367037 41.379005 41.380930 41.388845 41.405600 41.415521 41.421663 41.461456 41.471674 41.474428 41.485694 41.501324 41.510974 41.534398 29.115701 29.115658 29.116102 29.115955 29.115883 29.115818 29.115823 29.116003 29.115862 29.115633 29.115890 29.116083 29.115655 29.115914 22.047336 22.046945 22.048930 22.047098 22.047433 22.047466 22.046872 22.046792 15.956731 15.956942 15.956144 15.956067 2.438525 2.440466 2.577074 2.506246 2.545466 2.580949 2.576569 2.805255 2.828083 2.831875 2.847561 2.824272 2.821162 2.799375 2.035223 1.858748 1.939513 1.796653 1.963857 2.363399 2.380389 2.359636 2.424817 2.135846 2.591370 2.054076 2.303450 2.379103 2.497514 2.376571 2.096857 2.256588 1.935602 2.103942 1.978512 2.099407 2.129270 2.349287 2.477436 2.148458 2.556133 2.074618 2.660470 2.554051 2.635078 2.145202 2.290310 1.775324 1.522876 1.420926 2.289027 2.444310 2.472798 2.431466 2.385781 2.477440 2.464154 2.454443 2.485608 2.518375 2.486901 2.445150 2.510054 2.497589 2.592142 2.573531 2.528032 2.624538 2.427900 2.586982 2.554478 2.551609 2.798320 2.858009 2.935584 2.840687 2.864093 2.888691 2.879467 2.925776 2.963743 3.728685 3.190913 2.909230 3.581490 3.349617 1.950793 2.342320 2.450804 2.542449 2.845263 3.042749 2.865845 3.575851 3.126926 3.134123 3.463642 2.600491 2.306081 2.162440 2.439935 3.091701 2.947308 2.887896 3.160181 3.442598 3.129194 3.516055 2.519348 2.507202 2.403442 2.399618 2.329032 2.111473 2.919848 2.558055 2.253399 2.199681 2.448102 2.251187 2.204517 2.225631 2.426978 2.246518 2.358819 2.472380 2.329754 2.347468 2.423630 2.438137 2.334527 2.267632 2.366349 2.387117 2.427032 2.324854 2.360839 2.344855 2.468840 2.341104 2.364463 2.348520 2.364193 2.319829 2.363069 2.302169 2.371204 2.320242 2.312296 2.382157 2.341022 2.336620 2.393143 2.422401 2.442943 2.391945 2.405671 2.444658 2.468221 2.419471 2.502027 2.333272 2.465497 2.440619 2.548894 2.573291 2.476057 2.623448 2.552309 2.559927 2.511766 2.547103 2.523616 2.673057 2.545434 2.664641 2.670831 2.546024 2.734729 2.820452 2.743076 2.956324 2.767651 2.722336 2.949711 2.958545 2.903047 2.944582 3.046274 3.056548 3.327212 3.101297 3.094359 3.300964 3.583062 3.744210 3.443090 3.869191 3.755076 3.859750 3.501094 4.193256 4.886743 4.893031 4.885307 5.018220 5.038454 5.023945 5.033077 5.318464 5.313852 5.339151 5.310456 5.352682 5.367918 5.413267 57.416235 57.417112 57.386035 57.389339 80.078799 80.075597 80.076088 80.071005 80.067502 80.069172 80.068686 80.066885 105.850002 105.849892 105.850201 105.848280 105.847220 105.844576 105.846134 105.838687 105.838545 105.838218 105.838559 105.838249 105.838586 105.835162 1.637444862764D+03 PT23879.600S 2017-07-13T14:27:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O O O O O O O O O O N N N N N N N N C C C C H H H H -0.142504 -0.088342 -0.134798 -0.159966 -0.090825 -0.132779 -0.083861 -0.136281 -0.104245 -0.078081 -0.139715 -0.103754 -0.117617 -0.068911 -0.052885 0.089773 0.103215 0.114735 0.095732 0.097095 0.110879 0.056843 -0.454573 -0.469568 0.270089 0.326970 0.321709 0.333045 0.332250 0.306370 0.00000 -18.88113 -18.88046 -18.87893 -18.87470 -18.87332 -18.87258 -18.87257 -18.86140 -18.86065 -14.29652 -14.29497 -14.29167 -14.28753 -14.28599 -14.28062 -14.28053 -14.15851 -10.13190 -10.12237 -10.05158 -10.04283 -1.21164 -1.20138 -1.19589 -1.19068 -1.18883 -1.18400 -1.18016 -1.05439 -1.04977 -1.04396 -1.04369 -1.03847 -1.03432 -1.03084 -0.97383 -0.88840 -0.87194 -0.76360 -0.75597 -0.72020 -0.71482 -0.71066 -0.69909 -0.63955 -0.59309 -0.58766 -0.58423 -0.57546 -0.57200 -0.56904 -0.56344 -0.56037 -0.55107 -0.54157 -0.53159 -0.52613 -0.52496 -0.52020 -0.51864 -0.51745 -0.51120 -0.50873 -0.50822 -0.50347 -0.50284 -0.49149 -0.48901 -0.47452 -0.46736 -0.45511 -0.36215 -0.35698 -0.35312 -0.34647 -0.34602 -0.34119 -0.33744 -0.33552 -0.33364 -0.33232 -0.33032 -0.32652 -0.32418 -0.32076 -0.31863 -0.31693 -0.31331 -0.31088 -0.30918 -0.30608 -0.30286 -0.30012 -0.22070 -0.20013 -0.19994 -0.19704 -0.19339 -0.18891 -0.16563 -0.07967 -0.06156 -0.05385 -0.04254 -0.03687 -0.03493 -0.02891 0.01270 0.02827 0.04268 0.05481 0.05982 0.06726 0.07370 0.08084 0.08573 0.09003 0.09422 0.09591 0.11070 0.13551 0.14213 0.15327 0.16660 0.17710 0.18975 0.19369 0.20894 0.21150 0.21796 0.23080 0.23768 0.25138 0.25876 0.27039 0.28050 0.28352 0.28823 0.30418 0.34315 0.34664 0.35237 0.37186 0.38714 0.39280 0.40023 0.41061 0.41957 0.42353 0.42846 0.43598 0.44167 0.45190 0.46341 0.47530 0.48126 0.49025 0.49361 0.49983 0.50746 0.51484 0.51955 0.52172 0.53118 0.54277 0.54897 0.55938 0.56587 0.57405 0.57620 0.57947 0.58876 0.59952 0.61254 0.61843 0.63047 0.63790 0.66284 0.66975 0.67702 0.68453 0.69604 0.70563 0.71006 0.72017 0.72524 0.74133 0.74394 0.74494 0.75521 0.76861 0.77637 0.78611 0.79389 0.80952 0.81757 0.83111 0.84303 0.85553 0.86392 0.88009 0.88630 0.90769 0.92226 0.95093 0.96583 0.99006 0.99464 1.02061 1.04916 1.05852 1.07047 1.09129 1.11145 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5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13280 0.85871 0.99818 0.93600 1.16038 1.11089 1.00350 0.36049 0.35179 0.24483 1.13282 0.85867 0.99920 0.94415 0.99862 1.06797 1.20187 0.29951 0.27946 0.35628 1.13280 0.85872 0.99866 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0.05124 0.36736 1.15971 0.83052 0.90548 0.58608 0.97715 0.97042 0.94880 0.22102 0.24280 0.01245 1.15966 0.83053 0.89602 0.62479 0.98032 0.95545 0.97437 0.24702 0.05417 0.18930 1.15972 0.83051 0.90388 0.59623 0.95516 0.97526 0.96245 0.09036 0.20411 0.19823 1.15968 0.83051 0.89793 0.62255 0.96228 0.97804 0.96508 0.14090 0.21454 0.12925 1.15969 0.83052 0.90171 0.59719 0.96608 0.97568 0.96182 0.15554 0.20921 0.11738 1.15971 0.83052 0.90304 0.59847 0.96835 0.97805 0.95155 0.15051 0.28450 0.05453 1.15970 0.83063 0.91423 0.51543 0.96255 0.93691 0.99962 0.03566 0.20196 0.27700 1.17422 0.81422 0.73204 0.68209 0.82569 0.96836 0.88088 0.05994 0.20514 0.11856 1.17423 0.81419 0.73333 0.67563 0.79236 0.98794 0.89005 0.04008 0.26716 0.10305 1.17474 0.81348 0.77182 0.52093 0.82611 0.76546 0.81587 -0.01956 0.00588 -0.01407 1.17472 0.81349 0.77277 0.50674 0.81723 0.76466 0.83119 -0.01533 -0.01692 0.00759 0.49667 0.20158 0.49551 0.18466 0.49479 0.18253 0.49991 0.18925 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 O O O O O O O O O O O O O O N N N N N N N N C C C C H H H H -0.157573 -0.138549 -0.150410 -0.176208 -0.106679 -0.145062 -0.108122 -0.125531 -0.113787 -0.082942 -0.135350 -0.096495 -0.166777 -0.155045 -0.010096 0.145572 0.088368 0.124086 0.099229 0.125181 0.120768 0.166304 -0.461135 -0.478029 0.339334 0.343853 0.301749 0.319832 0.322683 0.310831 0.00000 5.01970084e-01 1.83614933e-01 2.08609866e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2759 0.4667 5.3023 5.4736 -169.6175 -164.9844 -149.7789 1.1706 0.6782 -3.1460 -8.1572 -3.5241 11.6814 1.1706 0.6782 -3.1460 -3.9737 3.8369 6.8337 13.2028 1.0737 -3.9898 -8.6486 -13.8977 3.6345 -1.6678 -6553.6005 -2071.4327 -1164.7719 27.9391 -25.8904 109.7847 -23.5275 -31.8620 -28.9063 -1436.6623 -1254.0629 -527.8963 -23.8636 31.7658 10.8659 0 -1643.4239798 9.878E-9 6.877E-5 -6.0647154,-2.6201167,8.6848321,0.8702756,0.5042397,-2.3389385 C01 [X(C4H4N8O14)] 0.5019701 0.1836149 2.0860987 @ 0.000059951 0.000006944 -0.000051315 -0.000029984 0.000060035 -0.000017163 0.000029788 -0.000043573 -0.000006023 -0.000006829 0.000036482 0.000036010 0.000005687 -0.000017201 -0.000036544 -0.000000008 -0.000014445 -0.000157710 0.000015114 0.000003632 -0.000005252 -0.000014444 -0.000084756 0.000096139 -0.000020451 0.000043498 -0.000021644 0.000009529 0.000012065 0.000027026 -0.000002991 -0.000035262 -0.000002003 -0.000053003 -0.000009529 -0.000009280 0.000012352 0.000046787 0.000017153 0.000008581 0.000046067 -0.000003329 0.000022853 -0.000002980 0.000050850 -0.000077292 0.000024266 0.000074694 0.000138970 -0.000020601 -0.000153190 0.000000625 -0.000036561 -0.000041776 0.000114056 -0.000101877 -0.000010687 -0.000022038 0.000013187 0.000075716 0.000166475 0.000076834 0.000262514 0.000082843 -0.000125667 -0.000052290 -0.000063281 0.000057912 0.000004970 -0.000009867 -0.000020977 0.000020377 -0.000119044 0.000017112 0.000102451 -0.000232336 0.000038123 -0.000205989 0.000002932 0.000004633 -0.000001036 -0.000002089 0.000000941 0.000015394 -0.000028576 0.000013187 -0.000018877 0.000012476 0.000011722 0.000010814 384.0880000000001 AuxInfo=1/0/N:23,24,25,26,15,16,17,18,19,20,21,22,1,7,2,8,3,9,4,10,5,11,6,12,13,14/E:(1,2)(3,4)(6,7,8,9,10,11)(13,14,15,16,17,18,19,20,21,22,23,24)(25,26)/CRV:13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1/rA:30O1O1O1O1O1O1O1O1O1O1O1O1O1O1NNNNNNNNCCCCHHHH/rB:;;;;;;;;;;;;;;s1s7;s2s8;s3s9;s4s10;s5s11;s6s12;s13s14s15;s15;s15;s16s17s18s23;s19s20s21s24;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000140617 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C4H4N8O14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 384.0880000000001 0 1 AuxInfo=1/0/N:23,24,25,26,15,16,17,18,19,20,21,22,1,7,2,8,3,9,4,10,5,11,6,12,13,14/E:(1,2)(3,4)(6,7,8,9,10,11)(13,14,15,16,17,18,19,20,21,22,23,24)(25,26)/CRV:13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1/rA:30O1O1O1O1O1O1O1O1O1O1O1O1O1O1NNNNNNNNCCCCHHHH/rB:;;;;;;;;;;;;;;s1s7;s2s8;s3s9;s4s10;s5s11;s6s12;s13s14s15;s15;s15;s16s17s18s23;s19s20s21s24;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13340.inp" -scrdir="/scratch/" chk=000140617-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000140617 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 16 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2 0 0 0 0 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 (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| 0.000264 0.000077 0.017846 0.004075 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.940959e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2789.2252502882 268 640 268 98 98 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 30 30 30 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 0 384.0880000000001 AuxInfo=1/0/N:23,24,25,26,15,16,17,18,19,20,21,22,1,7,2,8,3,9,4,10,5,11,6,12,13,14/E:(1,2)(3,4)(6,7,8,9,10,11)(13,14,15,16,17,18,19,20,21,22,23,24)(25,26)/CRV:13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1/rA:30O1O1O1O1O1O1O1O1O1O1O1O1O1O1NNNNNNNNCCCCHHHH/rB:;;;;;;;;;;;;;;s1s7;s2s8;s3s9;s4s10;s5s11;s6s12;s13s14s15;s15;s15;s16s17s18s23;s19s20s21s24;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.168264 0.000000 3.873963 4.434159 0.000000 5.590941 3.346830 3.324889 0.000000 6.696029 3.093258 6.460906 3.759686 0.000000 7.810928 6.148569 6.219990 3.845620 4.708640 0.000000 2.289333 2.934469 4.567134 5.479065 5.874349 8.300548 0.000000 4.546205 2.290522 3.271686 3.074418 4.743869 6.798348 3.461151 0.000000 3.088747 4.305312 2.283983 4.805859 7.107833 8.086756 3.199865 2.999330 0.000000 7.380227 3.973411 5.536488 2.289577 2.827654 4.094304 6.752129 4.163446 6.684411 0.000000 7.728289 4.979836 7.484989 4.725410 2.293801 3.583727 7.469765 6.604421 8.565375 3.930051 0.000000 8.797370 6.024619 7.165598 4.030257 3.794567 2.290022 8.694117 6.727446 8.760767 2.929262 2.916282 0.000000 5.195217 3.799870 6.311643 4.847693 3.213860 4.872946 5.255417 5.798997 6.918737 5.289727 3.084469 5.353419 0.000000 3.043047 3.094650 5.216325 4.974418 4.430420 6.259164 3.234494 4.856474 5.225185 6.068713 5.146841 6.950884 2.297095 0.000000 3.939377 2.798070 4.023336 2.922051 3.432655 4.142267 4.280142 4.071390 4.958616 4.228716 3.948241 4.959317 2.325131 2.309794 0.000000 1.278156 3.018117 3.623039 4.863142 5.793857 7.491677 1.266002 3.423366 2.671263 6.461493 7.122129 8.169686 4.838832 2.782221 3.513014 0.000000 3.694400 1.278666 3.293594 2.941267 4.058494 6.263345 2.708045 1.276397 3.129194 4.149780 5.804881 6.370623 4.610808 3.584814 2.988579 2.544834 0.000000 2.945484 3.710438 1.276625 3.694369 6.214278 6.827666 3.346582 2.642638 1.270620 5.725838 7.490956 7.597684 5.984292 4.547530 3.866331 2.503601 2.532372 0.000000 6.364531 3.457247 4.578441 1.287344 2.784501 3.372151 6.044754 3.768482 5.901764 1.268949 3.670857 2.972711 4.471984 5.129252 3.096383 5.568818 3.511776 4.823174 0.000000 6.901532 3.839193 6.450220 3.623118 1.269683 3.563143 6.487708 5.353101 7.450778 2.871405 1.275173 2.849278 2.927696 4.565671 3.173445 6.173469 4.616846 6.409198 2.567765 0.000000 7.745101 5.422351 6.223856 3.339105 3.628381 1.280587 7.875825 6.170876 7.889841 3.005064 2.737728 1.269788 4.521125 5.997165 3.909364 7.229495 5.680536 6.678739 2.499891 2.540486 0.000000 3.955802 3.019357 5.188104 4.243240 3.513192 5.064175 4.138348 4.850633 5.676583 5.157244 3.943221 5.728177 1.280391 1.279166 1.448419 3.597077 3.613663 4.773271 4.195372 3.412807 4.774339 0.000000 2.881564 3.025038 2.767557 3.020076 4.630741 4.978132 3.648235 3.583796 3.677104 4.896440 5.375228 5.995100 3.612579 2.650581 1.464579 2.604126 2.622156 2.564901 3.727724 4.512253 4.909458 2.462316 0.000000 5.299678 3.835548 4.634508 2.747544 3.345910 2.687405 5.712762 4.906206 6.030940 3.744755 3.158140 3.715139 2.691384 3.608169 1.468325 4.932485 4.037840 4.828719 2.593852 2.586471 2.558520 2.472602 2.569085 0.000000 2.399743 2.383998 2.456185 3.310906 4.925575 6.190866 2.454607 2.421833 2.443602 5.083922 6.228039 6.836892 4.490277 3.039852 2.584588 1.586700 1.546594 1.603644 4.136407 5.182209 5.910670 3.273450 1.548791 3.813874 0.000000 6.387602 3.854055 5.272337 2.410451 2.431332 2.436901 6.333323 4.838095 6.641814 2.422836 2.399489 2.437912 3.360753 4.584156 2.549079 5.767573 4.204027 5.482826 1.560219 1.575525 1.590479 3.417282 3.653922 1.544385 4.514911 0.000000 3.630393 3.699335 2.161255 2.562028 5.036701 4.531902 4.502477 3.731920 3.741523 4.704685 5.637566 5.712267 4.365109 3.725674 2.080925 3.429544 3.079885 2.491620 3.492678 4.769778 4.605221 3.361073 1.101986 2.600173 2.129191 3.594159 0.000000 2.315388 3.824628 3.234142 4.094552 5.474066 5.592772 3.722656 4.464105 3.908042 5.973128 6.016983 6.844115 3.817218 2.506228 2.129311 2.544546 3.471579 2.966172 4.785179 5.302656 5.691314 2.646251 1.108461 3.216482 2.127524 4.521660 1.801228 0.000000 5.800224 4.586348 5.597977 3.831760 3.677505 2.709246 6.333169 5.916077 6.938171 4.542915 2.841727 3.896077 2.313692 3.741655 2.113409 5.566086 4.955490 5.758903 3.514354 2.730756 2.768451 2.533916 3.319418 1.105813 4.657220 2.140401 3.475275 3.695754 0.000000 5.439182 4.496788 4.178932 2.655814 4.297816 2.398775 6.140199 5.115505 5.905005 4.061737 4.045739 3.920613 3.691255 4.301040 2.107906 5.208887 4.403544 4.645592 2.844019 3.511762 2.679733 3.318912 2.629744 1.101014 3.967694 2.148431 2.221520 3.216852 1.785803 0.000000 C4H4N8O14 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 0 384.0880000000001 AuxInfo=1/0/N:23,24,25,26,15,16,17,18,19,20,21,22,1,7,2,8,3,9,4,10,5,11,6,12,13,14/E:(1,2)(3,4)(6,7,8,9,10,11)(13,14,15,16,17,18,19,20,21,22,23,24)(25,26)/CRV:13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1/rA:30O1O1O1O1O1O1O1O1O1O1O1O1O1O1NNNNNNNNCCCCHHHH/rB:;;;;;;;;;;;;;;s1s7;s2s8;s3s9;s4s10;s5s11;s6s12;s13s14s15;s15;s15;s16s17s18s23;s19s20s21s24;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3802853 0.1600540 0.1427525 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= 13530 NPrTT= 72948 LenC2= 11459 LenP2D= 36758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.04D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 261 261 261 261 261 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1641.75678002210 -1641.42184820034 0.334931821764 -1636.13859256184 5.283255638498 -1633.91711984914 2.221472712696 -1633.91707108889 0.000048760253 -1626.26081105077 7.656260038116 -1604.28047322252 21.980337828256 -1590.30960644944 13.970866773076 -1638.63654876435 -48.326942314905 -1622.74416390647 15.892384857882 -1642.61772235790 -19.873558451431 -1639.13350523298 3.484217124913 -1642.14561502546 -3.012109792476 -1643.06935906759 -0.923744042130 -1643.16424942628 -0.094890358694 -1643.26787216859 -0.103622742308 -1643.39742035918 -0.129548190592 -1643.41622178671 -0.018801427522 -1643.41927347666 -0.003051689951 -1643.42368922608 -0.004415749419 -1643.42391041999 -0.000221193914 -1643.42395404246 -0.000043622465 -1643.42397035473 -0.000016312271 -1643.42397492001 -0.000004565280 -1643.42397559065 -0.000000670645 -1643.42397600703 -0.000000416382 -1643.42397635924 -0.000000352205 -1643.42397717020 -0.000000810956 -1643.42397678763 0.000000382568 -1643.42397928277 -0.000002495143 -1643.42397977578 -0.000000493012 -1643.42397980741 -0.000000031632 -1643.42397981242 -0.000000005010 -1643.42397981350 -0.000000001075 -1643.42397981375 -0.000000000246 -1643.42397981365 0.000000000094 -1643.42397981 36 1.637444838064e+03 -9.436452199589e+03 3.366358131424e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237730 IEndB= 237730 NGot= 402653184 MDV= 402504187 LenX= 402504187 LenY= 402431922 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 93 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.79D-14 1.08D-09 XBig12= 6.47D+02 8.52D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.79D-14 1.08D-09 XBig12= 1.74D+03 7.81D+00. 90 vectors produced by pass 2 Test12= 1.79D-14 1.08D-09 XBig12= 6.01D+00 2.32D-01. 90 vectors produced by pass 3 Test12= 1.79D-14 1.08D-09 XBig12= 1.37D-02 1.10D-02. 90 vectors produced by pass 4 Test12= 1.79D-14 1.08D-09 XBig12= 5.86D-06 2.06D-04. 49 vectors produced by pass 5 Test12= 1.79D-14 1.08D-09 XBig12= 7.97D-10 1.86D-06. 3 vectors produced by pass 6 Test12= 1.79D-14 1.08D-09 XBig12= 1.62D-13 4.17D-08. 2 vectors produced by pass 7 Test12= 1.79D-14 1.08D-09 XBig12= 3.23D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 504 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.871 6.483 151.840 -2.202 1.766 148.564 511.095 45.501 381.054 0.512 6.364 499.336 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5567.500S 2017-07-13T14:51:09.000+02:00 -18.89174 -18.89147 -18.89022 -18.88631 -18.88212 -18.88113 -18.88046 -18.87894 -18.87470 -18.87332 -18.87258 -18.87257 -18.86141 -18.86065 -14.29652 -14.29497 -14.29168 -14.28753 -14.28599 -14.28062 -14.28053 -14.15851 -10.13190 -10.12237 -10.05159 -10.04282 -1.21164 -1.20138 -1.19588 -1.19068 -1.18883 -1.18400 -1.18016 -1.05439 -1.04977 -1.04396 -1.04369 -1.03847 -1.03432 -1.03084 -0.97383 -0.88839 -0.87194 -0.76360 -0.75597 -0.72020 -0.71482 -0.71066 -0.69909 -0.63954 -0.59309 -0.58766 -0.58423 -0.57546 -0.57200 -0.56904 -0.56344 -0.56037 -0.55107 -0.54157 -0.53159 -0.52613 -0.52496 -0.52020 -0.51864 -0.51745 -0.51120 -0.50873 -0.50822 -0.50347 -0.50284 -0.49149 -0.48902 -0.47452 -0.46736 -0.45511 -0.36215 -0.35697 -0.35312 -0.34647 -0.34602 -0.34119 -0.33744 -0.33552 -0.33365 -0.33232 -0.33032 -0.32652 -0.32418 -0.32076 -0.31863 -0.31693 -0.31331 -0.31088 -0.30918 -0.30608 -0.30286 -0.30012 -0.22070 -0.20013 -0.19994 -0.19704 -0.19339 -0.18891 -0.16564 -0.07967 -0.06156 -0.05385 -0.04254 -0.03687 -0.03493 -0.02891 0.01269 0.02827 0.04268 0.05480 0.05982 0.06726 0.07370 0.08084 0.08573 0.09003 0.09421 0.09590 0.11070 0.13552 0.14213 0.15327 0.16660 0.17710 0.18975 0.19369 0.20894 0.21150 0.21798 0.23080 0.23769 0.25139 0.25877 0.27039 0.28048 0.28352 0.28822 0.30417 0.34314 0.34665 0.35237 0.37185 0.38714 0.39280 0.40024 0.41062 0.41957 0.42352 0.42845 0.43597 0.44166 0.45190 0.46341 0.47529 0.48126 0.49025 0.49361 0.49983 0.50746 0.51484 0.51954 0.52172 0.53118 0.54276 0.54896 0.55938 0.56587 0.57405 0.57619 0.57946 0.58875 0.59953 0.61253 0.61843 0.63047 0.63791 0.66285 0.66975 0.67701 0.68452 0.69604 0.70562 0.71006 0.72016 0.72524 0.74133 0.74394 0.74494 0.75521 0.76861 0.77637 0.78610 0.79389 0.80952 0.81758 0.83112 0.84303 0.85551 0.86393 0.88010 0.88630 0.90769 0.92227 0.95094 0.96582 0.99006 0.99466 1.02061 1.04914 1.05853 1.07046 1.09129 1.11145 1.14670 1.18915 1.21730 1.23254 1.23957 1.27734 1.32724 1.40019 1.44177 1.52614 1.54992 1.56416 1.58511 1.60059 1.62588 1.64608 1.66701 1.67389 1.68742 1.70132 1.73981 1.75652 1.80665 22.33829 22.39493 22.49988 22.55672 31.13919 31.16949 31.18496 31.21340 31.23249 31.24246 31.25567 31.39749 41.36704 41.37901 41.38093 41.38885 41.40560 41.41552 41.42166 41.46146 41.47167 41.47443 41.48569 41.50132 41.51097 41.53439 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 O O O O O O O O O O O O O O N N N N N N N N C C C C H H H H -0.157577 -0.138542 -0.150397 -0.176206 -0.106673 -0.145075 -0.108137 -0.125518 -0.113786 -0.082954 -0.135326 -0.096488 -0.166763 -0.155039 -0.010083 0.145527 0.088351 0.124027 0.099241 0.125178 0.120770 0.166316 -0.461180 -0.478076 0.339450 0.343821 0.301764 0.319833 0.322698 0.310844 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O O O O O O O O O N N N N N N N N C C C C -0.157577 -0.138542 -0.150397 -0.176206 -0.106673 -0.145075 -0.108137 -0.125518 -0.113786 -0.082954 -0.135326 -0.096488 -0.166763 -0.155039 -0.010083 0.145527 0.088351 0.124027 0.099241 0.125178 0.120770 0.166316 0.160418 0.155466 0.339450 0.343821 0.00000 4.98633733e-01 -2.92743256e-01 -2.07437873e+00 1.99871294e+02 6.48271130e+00 1.51840200e+02 -2.20158250e+00 1.76602752e+00 1.48564104e+02 -8.7465 -4.0750 -2.8608 -0.0002 0.0003 0.0007 25.1330 35.3119 40.1203 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1088 35.3076 40.1140 43.4134 56.4708 66.3865 81.5104 85.4670 90.6860 101.0856 109.1756 115.8241 128.0646 138.5580 146.5258 166.0208 175.9112 186.9266 198.4238 217.1246 223.4653 234.8576 287.6896 305.0957 312.8507 322.7791 342.7238 344.7963 355.1049 384.3639 397.2505 408.7910 487.2561 499.8594 512.6867 529.1552 551.7172 574.4199 606.8472 617.8467 654.5168 666.1390 678.4150 702.4897 711.4107 717.4707 721.1876 742.0511 758.1519 762.1691 765.9917 795.8562 831.4169 846.1900 939.7653 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