Gaussian 09 GINC-KIMIK2024 CBGUSER 000202291 EM64L-G09RevD.01 7-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 246.15739999999988 0 1 AuxInfo=1/0/N:12,11,19,17,15,16,13,14,7,10,8,9,18,6,4,5,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:34O1OO1NNNC3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6s7;s1s5s8;s5;s4;s7;s10;s10;s13;s14;s15s16;s2s3s6;s2;s11;s11;s11;s12;s12;s12;s6;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27526.inp" -scrdir="/scratch/" chk=000202291.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 000202291 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 4 4 4 5 5 6 6 6 7 7 8 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 19 19 19 9 18 19 18 5 7 11 9 10 8 18 26 8 12 9 13 14 20 21 22 23 24 25 15 27 16 28 17 29 17 30 31 32 33 34 1.2059 1.3861 1.4539 1.2137 1.4408 1.4438 1.4916 1.4583 1.4446 1.4174 1.4061 1.0303 1.3779 1.4701 1.4815 1.4086 1.4048 1.1056 1.103 1.1029 1.0961 1.1053 1.1158 1.3946 1.0929 1.3972 1.0888 1.3998 1.0901 1.3976 1.0896 1.0877 1.0959 1.0957 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 5 5 7 4 4 9 8 8 18 4 4 8 6 6 7 1 1 5 5 5 13 4 4 4 20 20 21 7 7 7 23 23 24 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 2 2 3 2 2 2 32 32 33 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 11 11 9 10 10 18 26 26 8 12 12 7 9 9 5 8 8 13 14 14 20 21 22 21 22 22 23 24 25 24 25 25 15 27 27 16 28 28 17 29 29 17 30 30 16 31 31 3 6 6 32 33 34 33 34 34 115.5076 106.015 112.4134 116.5704 109.2081 117.9048 122.4782 118.8442 114.5031 117.1445 109.754 121.5373 128.5993 128.3874 121.9901 109.5078 123.9375 131.805 104.227 116.8126 122.426 120.7428 109.8737 108.3294 113.7723 107.869 107.6221 109.2209 114.7234 110.6985 110.1793 107.544 108.0275 105.1862 119.1138 120.2454 120.6296 119.1149 120.8353 120.0385 120.5766 119.4857 119.9376 120.5917 119.4752 119.9314 119.8458 120.0181 120.1346 123.4968 107.4121 128.8758 102.202 110.2908 108.8792 111.9915 112.0557 111.0462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 19 19 18 18 18 7 7 11 11 5 5 11 11 5 5 5 7 7 7 4 4 10 10 4 4 9 9 18 18 26 26 8 8 26 26 4 4 12 12 4 4 4 8 8 8 6 6 7 7 5 5 14 14 5 5 13 13 10 10 27 27 10 10 28 28 13 13 29 29 14 14 30 30 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 19 19 19 5 5 5 5 7 7 7 7 11 11 11 11 11 11 9 9 9 9 10 10 10 10 8 8 8 8 18 18 18 18 8 8 8 8 12 12 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 6 32 33 34 9 10 9 10 8 12 8 12 20 21 22 20 21 22 1 8 1 8 13 14 13 14 7 9 7 9 2 3 2 3 6 9 6 9 23 24 25 23 24 25 1 5 1 5 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 31 -5.4441 169.6458 167.8342 48.5972 -73.4817 -11.7216 -157.6109 -140.167 73.9437 9.9216 -173.572 135.8711 -47.6224 -52.2368 -169.8476 68.492 -174.9167 67.4725 -54.1879 -172.7566 9.0415 -28.7344 153.0638 -167.4053 11.0351 51.4796 -130.08 58.8288 -125.4883 -155.7406 19.9423 158.5024 -26.7581 13.9676 -171.2928 171.7393 -4.3769 -4.4503 179.4334 6.2801 -115.6395 128.4347 -177.9281 60.1522 -55.7736 2.7326 -179.2688 179.1437 -2.8577 177.4918 -3.7166 -0.9766 177.8151 -177.0329 4.1857 1.3476 -177.4338 -0.094 179.831 -178.8809 1.0441 -0.6549 179.8218 178.1364 -1.3868 0.7769 -179.6828 -179.1478 0.3925 -0.3966 -179.9364 179.1244 -0.4153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9072 LenP2D= 29390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.76D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00111 0.00242 0.00454 0.00726 0.00927 0.01307 0.01352 0.01452 0.01657 0.01763 0.01827 0.01899 0.02009 0.02034 0.02086 0.02105 0.02108 0.02126 0.02133 0.02220 0.02498 0.03022 0.04149 0.06567 0.06783 0.07147 0.07463 0.08021 0.10292 0.10573 0.13359 0.15068 0.15230 0.15818 0.15961 0.15973 0.15996 0.15999 0.16013 0.16030 0.16080 0.16171 0.16301 0.16475 0.17893 0.18175 0.19624 0.21983 0.22045 0.22400 0.23042 0.23442 0.23720 0.24206 0.24950 0.25627 0.27184 0.27558 0.28424 0.31822 0.32235 0.32959 0.33169 0.33238 0.33358 0.33580 0.33757 0.34177 0.34198 0.34318 0.34444 0.34532 0.34808 0.34883 0.34996 0.35123 0.36156 0.36623 0.38232 0.39658 0.40189 0.41613 0.41779 0.42649 0.42842 0.44919 0.45261 0.45531 0.45920 0.47298 0.47982 0.51371 0.80750 0.94686 1.02024 RFO step: Lambda=-1.18070823D-07. 1 2 0.00069570 0.00000060 0.00000045 0.00000027 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 D69 D70 D71 D72 D73 2.40457 2.66068 2.78913 2.37999 2.71022 2.69953 2.80831 2.68052 2.69922 2.65626 2.60126 1.94629 2.62310 2.83735 2.77756 2.67997 2.68123 2.07922 2.07935 2.09439 2.08935 2.07851 2.09324 2.66552 2.06436 2.66669 2.06905 2.67344 2.07004 2.67214 2.07048 2.06962 2.07712 2.08482 2.08497 2.00357 1.87114 2.00584 2.07797 1.91200 2.11242 2.20398 2.27578 1.96804 2.03904 1.89315 2.06871 2.32117 2.38388 1.98876 1.90969 2.22076 2.22508 1.83632 2.07498 2.10717 2.10089 1.91250 1.88915 1.95086 1.89463 1.90423 1.91165 1.93469 1.90913 1.94892 1.90620 1.88158 1.88209 2.08239 2.08688 2.11363 2.08677 2.08877 2.10698 2.10790 2.08038 2.09490 2.10296 2.08367 2.09641 2.08518 2.09930 2.09867 2.15945 1.88475 2.23898 1.82626 1.92929 1.92904 1.93730 1.93661 1.90468 -0.01009 3.12984 3.13242 1.04566 -1.06495 -0.06292 -2.87569 -2.41562 1.05479 0.06635 -3.05877 2.38059 -0.74453 -0.96902 -3.03229 1.14412 3.05994 0.99668 -1.11010 -3.06057 0.03493 -0.26934 2.82616 -2.76646 0.39337 0.76220 -2.36115 -0.00478 3.08632 -3.11733 -0.02622 3.13646 -0.00689 -0.03515 3.10468 3.04706 -0.04561 -0.11432 3.07620 -0.85688 -2.95983 1.24144 2.30607 0.20312 -1.87880 -0.00280 -3.09814 3.10201 0.00667 -3.13000 -0.01340 -0.00658 3.11003 -3.13831 0.04204 0.02180 -3.08104 -0.01347 3.13357 -3.12968 0.01736 -0.01718 -3.14037 3.08525 -0.03795 0.01806 -3.13298 -3.12902 0.00312 -0.00255 -3.13470 3.12051 -0.01164 0.00003 -0.00005 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00003 -0.00006 -0.00002 0.00000 -0.00007 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00011 0.00004 0.00007 0.00001 0.00012 -0.00012 -0.00009 0.00008 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00005 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00003 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 0.00002 -0.00001 -0.00002 -0.00001 -0.00004 0.00000 -0.00006 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00006 -0.00002 0.00003 0.00005 0.00005 0.00002 0.00001 -0.00002 -0.00001 0.00012 -0.00012 -0.00004 0.00003 0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00005 0.00000 0.00003 -0.00002 -0.00003 -0.00003 0.00006 -0.00005 0.00004 -0.00010 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00003 -0.00006 -0.00002 -0.00024 -0.00028 -0.00158 -0.00165 -0.00164 0.00019 -0.00021 0.00016 -0.00024 -0.00019 0.00001 -0.00012 0.00009 -0.00002 -0.00002 0.00000 -0.00007 -0.00007 -0.00005 -0.00011 -0.00011 0.00031 0.00031 0.00026 0.00026 -0.00020 -0.00020 0.00032 0.00020 -0.00006 -0.00018 -0.00033 -0.00037 0.00006 0.00002 0.00001 0.00013 -0.00023 -0.00012 0.00054 0.00065 0.00065 0.00080 0.00091 0.00091 0.00008 0.00008 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00001 -0.00005 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 0.00005 -0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00006 -0.00006 -0.00002 0.00002 0.00010 0.00007 0.00008 -0.00023 -0.00007 -0.00010 -0.00004 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2.00343 1.87104 2.00570 2.07774 1.91207 2.11239 2.20423 2.27570 1.96794 2.03920 1.89319 2.06895 2.32090 2.38394 1.98874 1.90966 2.22087 2.22493 1.83635 2.07507 2.10707 2.10090 1.91255 1.88912 1.95089 1.89459 1.90421 1.91165 1.93473 1.90902 1.94908 1.90574 1.88172 1.88230 2.08238 2.08689 2.11363 2.08677 2.08875 2.10701 2.10790 2.08038 2.09489 2.10295 2.08369 2.09640 2.08519 2.09930 2.09866 2.15944 1.88478 2.23896 1.82614 1.92936 1.92914 1.93729 1.93664 1.90462 -0.01026 3.12965 3.13335 1.04663 -1.06400 -0.06260 -2.87628 -2.41476 1.05475 0.06618 -3.05898 2.37990 -0.74525 -0.96974 -3.03298 1.14343 3.05977 0.99653 -1.11024 -3.06080 0.03461 -0.26868 2.82673 -2.76615 0.39370 0.76151 -2.36183 -0.00612 3.08505 -3.11844 -0.02727 3.13645 -0.00692 -0.03540 3.10441 3.04709 -0.04564 -0.11424 3.07622 -0.85562 -2.95795 1.24302 2.30729 0.20495 -1.87726 -0.00271 -3.09797 3.10215 0.00688 -3.13001 -0.01341 -0.00661 3.10999 -3.13833 0.04205 0.02179 -3.08101 -0.01341 3.13360 -3.12961 0.01740 -0.01716 -3.14033 3.08523 -0.03794 0.01803 -3.13303 -3.12903 0.00310 -0.00255 -3.13469 3.12048 -0.01165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000024 0.003807 0.000696 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.171950e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 19 19 19 9 18 19 18 5 7 11 9 10 8 18 26 8 12 9 13 14 20 21 22 23 24 25 15 27 16 28 17 29 17 30 31 32 33 34 1.2724 1.408 1.4759 1.2594 1.4342 1.4285 1.4861 1.4185 1.4284 1.4056 1.3765 1.0299 1.3881 1.5015 1.4698 1.4182 1.4188 1.1003 1.1003 1.1083 1.1056 1.0999 1.1077 1.4105 1.0924 1.4112 1.0949 1.4147 1.0954 1.414 1.0957 1.0952 1.0992 1.1032 1.1033 -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 = 0.0|-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 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 18 5 5 7 4 4 9 8 8 18 4 4 8 6 6 7 1 1 5 5 5 13 4 4 4 20 20 21 7 7 7 23 23 24 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 2 2 3 2 2 2 32 32 33 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 11 11 9 10 10 18 26 26 8 12 12 7 9 9 5 8 8 13 14 14 20 21 22 21 22 22 23 24 25 24 25 25 15 27 27 16 28 28 17 29 29 17 30 30 16 31 31 3 6 6 32 33 34 33 34 34 114.7963 107.2084 114.926 119.0591 109.5494 121.0328 126.2785 130.3927 112.7601 116.8281 108.4692 118.5285 132.9935 136.5865 113.9475 109.4174 127.2399 127.4875 105.2136 118.8879 120.7317 120.3721 109.5784 108.2402 111.7763 108.5541 109.1043 109.5295 110.8493 109.3854 111.6648 109.2172 107.8067 107.8358 119.3122 119.5696 121.1024 119.5632 119.6777 120.7212 120.7736 119.197 120.0287 120.4907 119.3854 120.1154 119.4718 120.2812 120.2448 123.7272 107.9884 128.2843 104.6368 110.5404 110.5259 110.999 110.9598 109.1302 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 19 19 18 18 18 7 7 11 11 5 5 11 11 5 5 5 7 7 7 4 4 10 10 4 4 9 9 18 18 26 26 8 8 26 26 4 4 12 12 4 4 4 8 8 8 6 6 7 7 5 5 14 14 5 5 13 13 10 10 27 27 10 10 28 28 13 13 29 29 14 14 30 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 18 18 19 19 19 5 5 5 5 7 7 7 7 11 11 11 11 11 11 9 9 9 9 10 10 10 10 8 8 8 8 18 18 18 18 8 8 8 8 12 12 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 6 32 33 34 9 10 9 10 8 12 8 12 20 21 22 20 21 22 1 8 1 8 13 14 13 14 7 9 7 9 2 3 2 3 6 9 6 9 23 24 25 23 24 25 1 5 1 5 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 -0.5779 179.3268 179.4742 59.9117 -61.0171 -3.6049 -164.7652 -138.4049 60.4347 3.8015 -175.2549 136.3978 -42.6586 -55.5209 -173.7373 65.5534 175.3219 57.1054 -63.6038 -175.3575 2.0012 -15.4318 161.9269 -158.5067 22.5383 43.671 -135.284 -0.274 176.8331 -178.6096 -1.5025 179.706 -0.395 -2.0139 177.8851 174.5836 -2.613 -6.5498 176.2535 -49.0957 -169.5858 71.1291 132.1279 11.6378 -107.6472 -0.1603 -177.5102 177.732 0.3821 -179.3358 -0.7675 -0.377 178.1913 -179.8116 2.4088 1.2489 -176.5307 -0.7716 179.5403 -179.3173 0.9946 -0.9844 -179.9301 176.7715 -2.1742 1.035 -179.5066 -179.2795 0.179 -0.1462 -179.6049 178.7918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.15739999999988 AuxInfo=1/0/N:12,11,19,17,15,16,13,14,7,10,8,9,18,6,4,5,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:34O1OO1NNNC3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6s7;s1s5s8;s5;s4;s7;s10;s10;s13;s14;s15s16;s2s3s6;s2;s11;s11;s11;s12;s12;s12;s6;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.742258 0.000000 4.903736 2.291547 0.000000 3.513011 5.760228 4.489884 0.000000 2.354616 5.745616 4.913704 1.440752 0.000000 3.051773 2.250541 2.364814 3.689074 3.681593 0.000000 3.516691 4.479746 3.155321 1.443770 2.303910 2.516571 0.000000 2.455777 3.552446 2.910529 2.308194 2.320243 1.417400 1.377883 0.000000 1.205860 4.536507 4.196121 2.363233 1.458293 2.535537 2.335999 1.481537 0.000000 2.966473 7.053464 6.353866 2.472015 1.444623 4.960422 3.627382 3.663112 2.544807 0.000000 4.675742 6.737161 5.101287 1.491581 2.437078 4.880010 2.497157 3.547391 3.593126 3.125648 0.000000 4.926497 4.695508 2.957180 2.542868 3.708044 3.176667 1.470137 2.566589 3.776517 4.957319 3.064354 0.000000 2.938451 7.503052 7.078292 3.729853 2.430392 5.591520 4.724056 4.450080 3.060170 1.408586 4.292470 6.134155 0.000000 4.230457 8.074300 7.225815 2.883191 2.497339 5.881760 4.205645 4.559252 3.699182 1.404784 3.298640 5.310837 2.445517 0.000000 4.194721 8.852792 8.464166 4.876470 3.712993 6.924010 5.992349 5.790300 4.409187 2.416725 5.290068 7.360805 1.394596 2.805323 0.000000 5.176945 9.340803 8.589043 4.271880 3.758321 7.162046 5.599300 5.877043 4.873101 2.415694 4.528253 6.699412 2.804818 1.397195 2.420727 0.000000 5.169583 9.692273 9.140629 5.099037 4.234845 7.618495 6.363470 6.400342 5.165558 2.792113 5.390387 7.608580 2.427009 2.427548 1.399788 1.397602 0.000000 4.145968 1.386114 1.213671 4.485842 4.647590 1.406113 3.164974 2.430877 3.631923 6.030068 5.395568 3.364259 6.644518 6.980346 8.020129 8.300936 8.762533 0.000000 6.115508 1.453900 2.700976 6.874523 6.986306 3.592360 5.535985 4.806562 5.867850 8.346343 7.682932 5.465613 8.812755 9.357519 10.181478 10.655196 11.031345 2.402251 0.000000 4.970320 7.654410 6.136106 2.137372 2.645685 5.718517 3.426287 4.324810 4.030139 2.791793 1.105595 4.118523 3.880341 2.711918 4.653085 3.742268 4.598278 6.349795 8.662332 0.000000 5.564170 7.111432 5.304335 2.115689 3.364103 5.312925 2.810542 4.088489 4.416131 4.026522 1.102983 2.850090 5.285520 3.927046 6.215185 5.121409 6.149629 5.733779 7.961980 1.785293 0.000000 4.797358 6.523774 4.771640 2.183429 2.825706 4.921755 2.797740 3.690896 3.781697 3.673660 1.102870 3.297381 4.606761 4.124797 5.679464 5.298157 5.974735 5.201095 7.349370 1.782397 1.798286 0.000000 5.674759 5.762871 3.883057 2.696733 4.067208 4.246380 2.170422 3.473891 4.478954 5.153054 2.746388 1.096124 6.422625 5.275202 7.552145 6.615477 7.639990 4.421515 6.457343 3.752256 2.164922 3.079643 0.000000 5.293906 4.632089 3.236003 3.244669 4.340311 3.194350 2.128806 2.919115 4.220583 5.518383 3.986581 1.105346 6.712454 5.780989 7.907419 7.145127 8.101221 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AuxInfo=1/0/N:12,11,19,17,15,16,13,14,7,10,8,9,18,6,4,5,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:34O1OO1NNNC3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6s7;s1s5s8;s5;s4;s7;s10;s10;s13;s14;s15s16;s2s3s6;s2;s11;s11;s11;s12;s12;s12;s6;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.658825 0.000000 5.161688 2.353237 0.000000 3.564029 5.869311 4.755993 0.000000 2.411573 5.832174 5.291873 1.434186 0.000000 2.828162 2.252615 2.372598 3.683022 3.585777 0.000000 3.563072 4.628828 3.335119 1.428528 2.304307 2.595623 0.000000 2.460881 3.635541 3.068815 2.285571 2.294919 1.405634 1.388086 0.000000 1.272445 4.587601 4.488701 2.330324 1.418469 2.411095 2.333174 1.469820 0.000000 3.050647 7.090826 6.672514 2.491842 1.428364 4.881340 3.647949 3.669022 2.539685 0.000000 4.737004 7.040481 5.721362 1.486095 2.462085 4.913581 2.512256 3.550547 3.567121 3.083652 0.000000 5.017778 4.994644 3.060541 2.518699 3.718005 3.437584 1.501462 2.650209 3.818293 4.975195 3.021490 0.000000 3.049814 7.578833 7.534632 3.745729 2.451255 5.481431 4.750558 4.467370 3.084546 1.418179 4.237622 6.158399 0.000000 4.318479 8.064385 7.387937 2.932105 2.474801 5.862743 4.245644 4.588399 3.705882 1.418847 3.263956 5.339991 2.461530 0.000000 4.316380 8.908212 8.889050 4.912268 3.739798 6.839540 6.037256 5.829817 4.451921 2.441205 5.235389 7.398267 1.410532 2.826137 0.000000 5.290044 9.328614 8.770618 4.329263 3.757942 7.152372 5.653642 5.926846 4.905008 2.445443 4.484577 6.738181 2.832266 1.411152 2.443232 0.000000 5.297938 9.713053 9.449096 5.155696 4.257041 7.581898 6.424120 6.457449 5.214532 2.828791 5.343322 7.655998 2.456222 2.452714 1.414721 1.414038 0.000000 4.187076 1.407970 1.259437 4.626802 4.814501 1.376526 3.307329 2.525538 3.754006 6.154348 5.755220 3.587668 6.836883 7.032412 8.194867 8.363196 8.884615 0.000000 6.132077 1.475942 2.741924 7.055244 7.182640 3.609737 5.718184 4.921141 6.002183 8.477094 8.156666 5.762780 9.028866 9.384145 10.362743 10.678206 11.129508 2.429785 0.000000 5.080491 7.925964 6.718850 2.124836 2.699534 5.731513 3.421969 4.332180 4.033842 2.767233 1.100276 4.034498 3.877473 2.617206 4.632082 3.643692 4.541391 6.679102 9.102260 0.000000 5.600276 7.311458 5.680374 2.107814 3.378575 5.323915 2.757958 4.037982 4.365867 4.046209 1.100344 2.695351 5.281300 3.998265 6.233809 5.195006 6.203904 5.949271 8.285641 1.786572 0.000000 4.797501 7.026431 5.815991 2.158443 2.810936 4.969449 2.861761 3.707214 3.715264 3.516030 1.108306 3.352625 4.401335 3.993024 5.461580 5.133511 5.776201 5.802393 8.140220 1.799214 1.804009 0.000000 5.641463 5.793609 3.789732 2.754383 4.089592 4.259398 2.158354 3.402944 4.418259 5.158711 3.143611 1.105635 6.468553 5.227686 7.592030 6.576340 7.648154 4.397837 6.498695 3.995387 2.554379 3.754166 0.000000 5.280439 4.252099 2.092344 3.421924 4.436848 3.138850 2.135525 2.820872 4.209957 5.767288 4.085293 1.099898 6.878551 6.223012 8.168054 7.630479 8.505168 2.879206 4.833620 5.105042 3.790098 4.325264 1.797986 0.000000 5.560557 5.589690 3.652991 2.919083 4.136753 4.094632 2.170108 3.299463 4.358764 5.361035 2.908785 1.107693 6.481634 5.756713 7.716147 7.120564 8.000284 4.222396 6.302585 3.979199 2.469879 2.953999 1.788423 1.784124 0.000000 2.344662 2.314933 3.242070 4.252694 3.806675 1.029932 3.396061 2.038806 2.432913 4.943963 5.515858 4.410789 5.296167 6.044512 6.614147 7.229842 7.483469 2.057978 3.788762 6.227531 6.065800 5.526347 5.208173 4.167458 5.038163 0.000000 2.504833 7.074372 7.282426 4.051680 2.664341 5.099053 4.806225 4.271655 2.843445 2.175690 4.624411 6.259054 1.092411 3.446737 2.185156 3.924487 3.450947 6.468755 8.541100 4.472212 5.699193 4.579093 6.739487 6.870111 6.544541 4.775661 0.000000 4.765269 7.957902 7.008398 2.621218 2.705423 5.793900 3.886424 4.489810 3.937528 2.179505 2.935336 4.755584 3.449240 1.094892 3.920019 2.183750 3.447606 6.823017 9.184384 2.384040 3.406307 3.883212 4.454812 5.662026 5.223121 6.139462 4.343951 0.000000 4.780634 9.438067 9.627563 5.867965 4.615888 7.469915 6.917370 6.575587 5.140472 3.431295 6.182226 8.316427 2.167256 3.921508 1.095416 3.437726 2.180006 8.843821 10.909969 5.607704 7.214330 6.287727 8.582369 9.045014 8.605705 7.123373 2.509337 5.015174 0.000000 6.281974 10.131638 9.429774 4.984311 4.641135 7.971423 6.313111 6.726068 5.826108 3.436141 5.025492 7.249061 3.927865 2.170050 3.438589 1.095651 2.180515 9.116998 11.434957 4.113290 5.562801 5.777669 6.931066 8.165631 7.638124 8.115289 5.020008 2.508401 4.347009 0.000000 6.295182 10.756652 10.531825 6.226336 5.352217 8.649659 7.509656 7.545224 6.286456 3.923982 6.341811 8.719247 3.447380 3.444739 2.182528 2.181522 1.095193 9.956686 12.178035 5.471694 7.165749 6.766561 8.668448 9.579624 9.052870 8.515909 4.356491 4.353394 2.515152 2.515441 0.000000 6.539915 2.050961 3.809425 7.899669 7.877665 4.303174 6.617036 5.684091 6.605975 9.113892 9.040934 6.786035 9.535792 10.085325 10.839127 11.329497 11.680520 3.313370 1.099162 9.954326 9.244678 8.991199 7.537838 5.893775 7.323145 4.240484 8.969080 9.964724 11.301847 12.123665 12.704416 0.000000 6.605261 2.130303 2.714870 7.202701 7.454392 3.972120 5.819022 5.174537 6.355636 8.814779 8.148973 5.672598 9.400703 9.734853 10.775147 11.070804 11.550629 2.719706 1.103239 9.156336 8.209745 8.030691 6.471899 4.707035 6.038930 4.295298 8.897842 9.505994 11.337493 11.830627 12.621007 1.815047 0.000000 6.553884 2.130183 2.736643 7.176697 7.422786 3.969823 5.829505 5.175634 6.328385 8.696263 8.316888 5.735069 9.367419 9.467411 10.671054 10.765981 11.322691 2.727660 1.103320 9.249431 8.344714 8.432221 6.312103 4.746377 6.384267 4.272122 8.989818 9.163409 11.287551 11.442946 12.363992 1.814687 1.797848 0.000000 0.8966333 0.1813204 0.1568796 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= 211 211 211 211 211 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9025 LenP2D= 29157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.28D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -892.746234002550 -892.525582859727 0.220651142823 -893.029089524299 -0.503506664572 -893.102438821074 -0.073349296775 -893.142626630317 -0.040187809243 -893.153089052276 -0.010462421959 -893.155480856413 -0.002391804137 -893.155578747769 -0.000097891357 -893.155613340616 -0.000034592847 -893.155701988607 -0.000088647991 -893.155701501484 0.000000487123 -893.155702447407 -0.000000945923 -893.155702472507 -0.000000025100 -893.155702510738 -0.000000038231 -893.155702516633 -0.000000005895 -893.155702516914 -0.000000000281 -893.155702516955 -0.000000000040 -893.155702516933 0.000000000021 -893.155702517 18 8.896307628494e+02 -4.905123018669e+03 1.712331957341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25100042e-01 -1.18726025e+00 2.87703420e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000259667 0.083199376 -0.023328322 0.004789291 0.010657131 -0.010116189 -0.002856862 -0.039508486 0.045524676 -0.017551381 0.001952070 0.013934158 0.004382541 -0.005112854 -0.016634554 0.005562144 0.004955515 0.017866289 0.021567192 0.005832135 -0.005995148 0.012864515 0.001323841 -0.004558197 -0.007244291 -0.080921297 0.026354226 -0.018348651 0.001868491 0.008262534 0.008176869 -0.007058906 0.000413191 -0.018137621 -0.014701896 0.005621146 -0.006686583 0.006851615 0.003599789 -0.004433832 -0.007932978 -0.000607431 0.003373100 0.009402743 0.000221156 0.006555525 -0.006465850 -0.003184003 0.010887722 0.002971629 -0.001327030 0.008372675 0.035746402 -0.053781449 -0.002256406 0.007813830 -0.001202110 -0.002428662 -0.000007446 -0.003140837 0.000613176 0.000939949 0.000552010 -0.003551132 0.003069599 0.000046923 0.004406130 -0.001414322 -0.000237767 0.000405987 0.000211136 -0.001788662 0.006477654 -0.000602232 -0.004227680 -0.004830453 -0.003179513 0.002327317 0.000181954 -0.001866249 0.000824337 -0.003079327 -0.002885280 -0.000225825 0.000990183 0.003416256 0.000745877 0.002507646 -0.003019267 -0.001504653 0.005174842 0.001029918 -0.000564120 -0.007141418 -0.000573078 0.001977930 -0.002804744 -0.001301315 0.004222855 -0.006197450 -0.004690668 -0.000070434 0.083199376 0.016232646 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -893.175994928435 -893.176188615691 -0.000193687255 -893.176188840680 -0.000000224989 -893.176204952154 -0.000016111474 -893.176201520451 0.000003431703 -893.176205666905 -0.000004146454 -893.176205646222 0.000000020683 -893.176205715503 -0.000000069282 -893.176205717496 -0.000000001993 -893.176205717795 -0.000000000299 -893.176205717881 -0.000000000085 -893.176205717892 -0.000000000011 -893.176205718 12 8.889937305128e+02 -4.874714167790e+03 1.697398504332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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2S 32 H 1S 2S 33 H 1S 2S 34 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13251 0.85919 0.97032 0.87007 1.28191 1.01677 1.07820 0.44372 0.22890 0.39993 1.13238 0.85935 0.94933 0.88663 0.98613 1.15167 1.28363 0.19253 0.38088 0.47946 1.13250 0.85922 0.97075 0.85626 1.26328 1.04473 1.08179 0.42237 0.24481 0.41429 1.15941 0.83078 0.83915 0.78949 0.97467 0.89465 1.12654 0.09979 0.10222 0.31468 1.15923 0.83091 0.82438 0.76251 0.98496 0.87970 1.18927 0.12372 0.07588 0.42301 1.15904 0.83124 0.82128 0.71484 0.95613 1.01694 1.17623 0.06762 0.19571 0.44984 1.17437 0.81406 0.76192 0.29808 0.79453 0.93236 0.83232 -0.11245 -0.05297 0.19880 1.17417 0.81410 0.74364 0.37439 0.83349 0.91244 0.89018 0.03192 -0.02232 0.23897 1.17443 0.81401 0.78300 0.20755 0.86261 0.86945 0.79335 0.16447 0.08397 0.17886 1.17437 0.81410 0.76471 0.31696 0.80087 0.94162 0.83755 -0.09096 -0.12085 0.10765 1.17425 0.81433 0.73451 0.72517 0.93404 0.90444 0.85153 0.19152 0.16740 0.15699 1.17414 0.81431 0.72086 0.72755 0.96193 0.86803 0.92363 0.25773 0.15681 0.20055 1.17437 0.81407 0.75400 0.55132 0.91959 0.90371 0.79679 0.07593 0.13696 0.23327 1.17435 0.81410 0.74984 0.53782 0.91117 0.91659 0.79819 0.06571 0.20845 0.20974 1.17442 0.81413 0.75606 0.53179 0.90176 0.91932 0.78213 0.00918 0.13434 0.19183 1.17442 0.81415 0.75535 0.52735 0.90648 0.90713 0.79057 0.05158 0.05957 0.22421 1.17441 0.81418 0.75462 0.53516 0.92484 0.89026 0.79042 0.15156 0.01251 0.20221 1.17449 0.81432 0.79799 0.15291 0.84481 0.83737 0.79199 0.10141 0.07724 0.15946 1.17437 0.81433 0.75187 0.66714 0.68249 0.96999 0.97596 0.06388 0.18815 0.20185 0.51106 0.21942 0.51126 0.23489 0.50878 0.25135 0.50697 0.25912 0.49658 0.17284 0.50729 0.25869 0.47506 0.15816 0.50944 0.20649 0.51355 0.22184 0.51535 0.25472 0.51578 0.25557 0.51548 0.25333 0.51324 0.25250 0.51052 0.24977 0.51056 0.24965 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 O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.281533 -0.301987 -0.289996 -0.131384 -0.253568 -0.388879 0.358972 0.009015 0.068306 0.453976 -0.654184 -0.805539 -0.360019 -0.385964 -0.214957 -0.210813 -0.250157 0.248010 -0.490019 0.269523 0.253849 0.239864 0.233903 0.330572 0.234024 0.366780 0.284067 0.264609 0.229929 0.228656 0.231190 0.234258 0.239707 0.239787 0.00000 5.15509911e-01 -1.16930545e+00 5.53841368e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3103 -2.9721 1.4077 3.5400 -90.7178 -109.0004 -110.4959 -7.0291 1.2848 -0.8614 12.6869 -5.5957 -7.0912 -7.0291 1.2848 -0.8614 -48.8044 -4.0807 9.5841 29.0434 60.2670 -34.6458 -9.1024 -2.3120 14.6381 8.3473 -5813.3989 -1324.7956 -363.5219 -301.9328 -6.2911 -115.2299 128.5318 23.0341 126.8707 -1372.2669 -1243.1659 -281.6367 54.7157 12.9201 -62.3949 0 -893.1762057 4.215E-9 2.266E-5 9.4324072,-4.1602694,-5.2721378,-5.2259596,0.9552434,-0.6404159 C01 [X(C13H15N3O3)] 0.5155099 -1.1693055 0.5538414 @ -0.000008406 0.000025738 -0.000006388 0.000021523 0.000005445 0.000000973 0.000014360 -0.000009464 0.000002934 0.000021047 -0.000002939 -0.000013480 -0.000021765 0.000047901 -0.000051233 0.000005669 0.000015913 -0.000000928 0.000046986 0.000022828 0.000020459 -0.000055851 -0.000019915 -0.000028615 0.000058162 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AuxInfo=1/0/N:12,11,19,17,15,16,13,14,7,10,8,9,18,6,4,5,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:34O1OO1NNNC3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6s7;s1s5s8;s5;s4;s7;s10;s10;s13;s14;s15s16;s2s3s6;s2;s11;s11;s11;s12;s12;s12;s6;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000202291 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H15N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15739999999988 0 1 AuxInfo=1/0/N:12,11,19,17,15,16,13,14,7,10,8,9,18,6,4,5,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:34O1OO1NNNC3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6s7;s1s5s8;s5;s4;s7;s10;s10;s13;s14;s15s16;s2s3s6;s2;s11;s11;s11;s12;s12;s12;s6;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9866.inp" -scrdir="/scratch/" chk=000202291-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 000202291 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000191 0.000052 0.028689 0.009376 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.061867e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1395.1457432924 220 516 220 69 69 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 34 34 34 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 0 246.15739999999988 AuxInfo=1/0/N:12,11,19,17,15,16,13,14,7,10,8,9,18,6,4,5,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:34O1OO1NNNC3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6s7;s1s5s8;s5;s4;s7;s10;s10;s13;s14;s15s16;s2s3s6;s2;s11;s11;s11;s12;s12;s12;s6;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.658825 0.000000 5.161688 2.353236 0.000000 3.564029 5.869311 4.755994 0.000000 2.411574 5.832174 5.291873 1.434185 0.000000 2.828162 2.252615 2.372598 3.683022 3.585777 0.000000 3.563073 4.628829 3.335120 1.428528 2.304307 2.595623 0.000000 2.460881 3.635542 3.068815 2.285571 2.294919 1.405634 1.388087 0.000000 1.272445 4.587601 4.488700 2.330324 1.418470 2.411094 2.333174 1.469820 0.000000 3.050647 7.090826 6.672514 2.491841 1.428364 4.881339 3.647949 3.669022 2.539685 0.000000 4.737004 7.040481 5.721363 1.486095 2.462084 4.913581 2.512256 3.550547 3.567121 3.083652 0.000000 5.017778 4.994645 3.060542 2.518700 3.718005 3.437585 1.501461 2.650209 3.818292 4.975194 3.021490 0.000000 3.049814 7.578833 7.534632 3.745729 2.451255 5.481431 4.750558 4.467370 3.084547 1.418179 4.237622 6.158399 0.000000 4.318479 8.064385 7.387937 2.932105 2.474801 5.862742 4.245644 4.588398 3.705881 1.418847 3.263956 5.339990 2.461530 0.000000 4.316380 8.908212 8.889049 4.912268 3.739798 6.839540 6.037256 5.829817 4.451922 2.441205 5.235389 7.398267 1.410532 2.826136 0.000000 5.290044 9.328614 8.770618 4.329262 3.757942 7.152371 5.653642 5.926845 4.905008 2.445443 4.484576 6.738181 2.832265 1.411152 2.443231 0.000000 5.297938 9.713053 9.449096 5.155696 4.257041 7.581898 6.424120 6.457449 5.214532 2.828791 5.343322 7.655998 2.456222 2.452714 1.414721 1.414037 0.000000 4.187076 1.407970 1.259437 4.626802 4.814501 1.376527 3.307330 2.525538 3.754006 6.154347 5.755221 3.587668 6.836883 7.032412 8.194867 8.363196 8.884615 0.000000 6.132078 1.475942 2.741923 7.055244 7.182641 3.609738 5.718184 4.921142 6.002183 8.477094 8.156667 5.762780 9.028866 9.384145 10.362743 10.678206 11.129508 2.429785 0.000000 5.080491 7.925965 6.718850 2.124836 2.699533 5.731513 3.421968 4.332179 4.033842 2.767233 1.100276 4.034498 3.877473 2.617207 4.632082 3.643692 4.541391 6.679102 9.102260 0.000000 5.600276 7.311458 5.680374 2.107814 3.378574 5.323916 2.757957 4.037982 4.365866 4.046209 1.100343 2.695352 5.281299 3.998264 6.233808 5.195006 6.203903 5.949271 8.285641 1.786572 0.000000 4.797502 7.026432 5.815992 2.158443 2.810936 4.969450 2.861761 3.707214 3.715264 3.516030 1.108306 3.352625 4.401335 3.993025 5.461580 5.133510 5.776201 5.802394 8.140220 1.799213 1.804008 0.000000 5.641463 5.793609 3.789732 2.754383 4.089591 4.259398 2.158353 3.402944 4.418258 5.158711 3.143612 1.105635 6.468553 5.227686 7.592030 6.576340 7.648154 4.397837 6.498695 3.995387 2.554379 3.754167 0.000000 5.280439 4.252099 2.092344 3.421925 4.436848 3.138851 2.135524 2.820872 4.209956 5.767288 4.085294 1.099898 6.878551 6.223011 8.168054 7.630478 8.505168 2.879207 4.833620 5.105042 3.790098 4.325265 1.797986 0.000000 5.560557 5.589691 3.652992 2.919083 4.136753 4.094632 2.170107 3.299463 4.358764 5.361035 2.908785 1.107693 6.481634 5.756713 7.716147 7.120563 8.000283 4.222396 6.302585 3.979199 2.469879 2.953999 1.788423 1.784124 0.000000 2.344663 2.314933 3.242069 4.252694 3.806676 1.029931 3.396061 2.038806 2.432913 4.943963 5.515858 4.410789 5.296167 6.044512 6.614147 7.229841 7.483469 2.057977 3.788762 6.227530 6.065799 5.526348 5.208172 4.167458 5.038162 0.000000 2.504832 7.074372 7.282426 4.051679 2.664341 5.099052 4.806225 4.271655 2.843445 2.175690 4.624410 6.259054 1.092412 3.446737 2.185156 3.924487 3.450947 6.468755 8.541100 4.472212 5.699192 4.579093 6.739487 6.870111 6.544541 4.775661 0.000000 4.765269 7.957903 7.008398 2.621218 2.705423 5.793901 3.886424 4.489809 3.937529 2.179505 2.935336 4.755584 3.449240 1.094892 3.920018 2.183749 3.447606 6.823018 9.184384 2.384041 3.406307 3.883212 4.454813 5.662026 5.223121 6.139462 4.343951 0.000000 4.780633 9.438067 9.627563 5.867965 4.615888 7.469914 6.917370 6.575587 5.140473 3.431296 6.182226 8.316428 2.167256 3.921508 1.095417 3.437726 2.180006 8.843821 10.909970 5.607705 7.214330 6.287728 8.582369 9.045014 8.605706 7.123373 2.509337 5.015174 0.000000 6.281974 10.131639 9.429774 4.984311 4.641135 7.971423 6.313111 6.726067 5.826108 3.436141 5.025492 7.249061 3.927865 2.170051 3.438588 1.095652 2.180516 9.116998 11.434957 4.113290 5.562801 5.777669 6.931066 8.165631 7.638123 8.115289 5.020008 2.508401 4.347010 0.000000 6.295182 10.756652 10.531825 6.226336 5.352218 8.649658 7.509656 7.545224 6.286456 3.923983 6.341811 8.719247 3.447380 3.444739 2.182527 2.181523 1.095193 9.956686 12.178035 5.471695 7.165749 6.766561 8.668448 9.579624 9.052870 8.515909 4.356491 4.353394 2.515152 2.515442 0.000000 6.539916 2.050962 3.809425 7.899670 7.877666 4.303175 6.617037 5.684092 6.605975 9.113892 9.040935 6.786035 9.535792 10.085325 10.839127 11.329497 11.680521 3.313371 1.099163 9.954326 9.244679 8.991201 7.537839 5.893776 7.323146 4.240485 8.969081 9.964724 11.301847 12.123666 12.704416 0.000000 6.605261 2.130303 2.714870 7.202701 7.454393 3.972121 5.819022 5.174538 6.355636 8.814779 8.148973 5.672598 9.400703 9.734854 10.775147 11.070804 11.550630 2.719706 1.103239 9.156337 8.209746 8.030692 6.471900 4.707036 6.038931 4.295298 8.897842 9.505994 11.337494 11.830628 12.621008 1.815048 0.000000 6.553885 2.130184 2.736643 7.176697 7.422786 3.969824 5.829505 5.175635 6.328385 8.696263 8.316889 5.735070 9.367419 9.467411 10.671055 10.765980 11.322691 2.727661 1.103319 9.249432 8.344714 8.432222 6.312103 4.746378 6.384268 4.272122 8.989819 9.163409 11.287551 11.442946 12.363993 1.814687 1.797849 0.000000 C13H15N3O3 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 0 246.15739999999988 AuxInfo=1/0/N:12,11,19,17,15,16,13,14,7,10,8,9,18,6,4,5,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:34O1OO1NNNC3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6s7;s1s5s8;s5;s4;s7;s10;s10;s13;s14;s15s16;s2s3s6;s2;s11;s11;s11;s12;s12;s12;s6;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8966333 0.1813204 0.1568796 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= 10440 NPrTT= 53745 LenC2= 9025 LenP2D= 29157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.28D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 209 209 209 209 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -892.763991488619 -892.382507441103 0.381484047516 -893.028341378872 -0.645833937769 -893.107299590678 -0.078958211806 -893.153242364921 -0.045942774243 -893.172512540684 -0.019270175764 -893.175939366059 -0.003426825374 -893.176136815986 -0.000197449927 -893.176203416168 -0.000066600183 -893.176206940730 -0.000003524561 -893.176209034053 -0.000002093323 -893.176208345365 0.000000688688 -893.176209327620 -0.000000982255 -893.176209357095 -0.000000029475 -893.176209401932 -0.000000044837 -893.176209405124 -0.000000003192 -893.176209405270 -0.000000000146 -893.176209405284 -0.000000000014 -893.176209405278 0.000000000006 -893.176209405 19 8.889938128007e+02 -4.874714482526e+03 1.697398717028e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907193. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 4.91D+02 1.13D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 2.47D+02 2.68D+00. 102 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 7.31D-01 7.12D-02. 102 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 4.31D-04 1.55D-03. 76 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 5.13D-08 1.80D-05. 12 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 3.79D-12 1.64D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 9.21D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 498 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.636 -0.757 179.157 6.220 13.563 100.016 423.405 14.435 408.369 20.940 54.802 172.839 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2385.200S Tue Nov 7 23:47:37 2017 -18.80188 -18.75096 -18.73692 -14.07981 -14.07916 -14.04587 -10.04994 -10.00087 -9.96335 -9.96157 -9.95411 -9.94841 -9.94702 -9.91618 -9.91531 -9.91256 -9.91071 -9.91029 -9.89886 -1.01040 -0.98546 -0.92932 -0.92791 -0.87039 -0.81863 -0.77242 -0.74531 -0.69235 -0.68427 -0.67347 -0.64314 -0.63315 -0.58845 -0.57027 -0.55865 -0.53495 -0.50908 -0.49573 -0.48050 -0.45856 -0.44821 -0.43834 -0.43077 -0.42523 -0.40797 -0.40008 -0.39483 -0.39256 -0.38603 -0.38168 -0.38070 -0.37267 -0.36960 -0.36752 -0.35152 -0.34352 -0.33460 -0.32419 -0.31236 -0.30998 -0.29490 -0.28789 -0.25148 -0.24876 -0.23446 -0.23114 -0.21529 -0.20086 -0.17731 -0.06453 -0.04442 -0.03670 -0.01048 0.04161 0.05113 0.05938 0.07751 0.08402 0.08708 0.09340 0.09919 0.09954 0.10916 0.12193 0.12816 0.13311 0.13852 0.14093 0.14356 0.15405 0.15786 0.16801 0.17588 0.17626 0.18280 0.18718 0.18864 0.20420 0.21217 0.21746 0.22005 0.22889 0.23326 0.23690 0.24129 0.25752 0.26251 0.27343 0.27527 0.27791 0.28468 0.28970 0.29687 0.30677 0.31475 0.32121 0.33420 0.33823 0.34534 0.35107 0.35679 0.36564 0.37098 0.37140 0.38012 0.38577 0.38961 0.39658 0.40198 0.41182 0.41543 0.42722 0.43560 0.43687 0.45096 0.47479 0.47768 0.48622 0.49844 0.50141 0.51690 0.52602 0.56720 0.57828 0.58591 0.59392 0.60572 0.62144 0.62631 0.65096 0.65180 0.66824 0.69213 0.70576 0.72258 0.73047 0.74192 0.75575 0.78303 0.80482 0.81397 0.82265 0.84078 0.84581 0.85886 0.87565 0.89349 0.90337 0.91935 0.93988 0.94726 0.95294 0.96929 0.99076 1.01142 1.01947 1.02953 1.04301 1.04925 1.07546 1.08721 1.09167 1.10924 1.11411 1.12136 1.13016 1.15190 1.17450 1.18917 1.25389 1.25586 1.28479 1.31808 1.33267 1.42236 1.46183 1.49103 1.53944 1.65665 1.69075 1.72410 22.29131 22.35660 22.38991 22.50605 22.53302 22.53825 22.55168 22.57192 22.62532 22.63565 22.67135 22.71530 22.76400 31.47020 31.49784 31.52551 41.50566 41.53453 41.57360 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 O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.281495 -0.301979 -0.290004 -0.131327 -0.253528 -0.388995 0.358790 0.009252 0.068134 0.454188 -0.654188 -0.805533 -0.360127 -0.385945 -0.214942 -0.210848 -0.250182 0.248040 -0.490062 0.269511 0.253846 0.239856 0.233914 0.330578 0.234030 0.366809 0.284088 0.264562 0.229922 0.228656 0.231199 0.234278 0.239708 0.239794 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 O O O N N N C C C C C C C C C C C C C -0.281495 -0.301979 -0.290004 -0.131327 -0.253528 -0.022186 0.358790 0.009252 0.068134 0.454188 0.109026 -0.007010 -0.076040 -0.121383 0.014980 0.017808 -0.018984 0.248040 0.223718 0.00000 4.70163753e-01 1.28521560e+00 -2.57900413e-01 2.72636408e+02 -7.56790958e-01 1.79157328e+02 6.21956369e+00 1.35629716e+01 1.00015597e+02 -7.5072 -5.2360 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