Gaussian 09 GINC-KIMIK2021 CBGUSER 000121718 EM64L-G09RevD.01 27-Aug-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 217.1263095999999 0 1 AuxInfo=1/0/N:14,15,11,12,8,9,6,7,13,10,16,1,2,3,5,4/E:(1,2)(3,4)(5,6)(7,8)(12,13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:29FFFNNCCCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s10;;s11s13;s12s13;s1s2s3s13;s6;s6;s7;s7;s8;s8;s9;s9;s5;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29429.inp" -scrdir="/scratch/" chk=000121718.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000121718 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 19 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 16 6 7 10 8 9 25 8 17 18 9 19 20 21 22 23 24 11 12 14 26 15 27 14 15 16 28 29 1.3661 1.3659 1.3649 1.4692 1.467 1.3996 1.4622 1.4619 1.0198 1.5282 1.0978 1.0961 1.5285 1.0971 1.0975 1.0974 1.0954 1.0954 1.0974 1.4092 1.4093 1.395 1.0872 1.395 1.0878 1.3948 1.395 1.4913 1.0865 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 8 8 9 4 4 4 8 8 17 4 4 4 9 9 19 5 5 5 6 6 21 5 5 5 7 7 23 4 4 11 10 10 14 10 10 15 14 14 15 11 11 13 12 12 13 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 7 10 10 9 25 25 8 17 18 17 18 18 9 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 11 12 12 14 26 26 15 27 27 15 16 16 13 28 28 13 29 29 2 3 13 3 13 13 115.6965 118.0653 119.7144 110.1121 109.2498 109.2556 110.4914 109.1215 111.6458 110.1608 108.1891 107.1741 110.5298 110.6762 109.8017 108.1472 109.6235 108.0073 111.3994 109.9129 109.0486 110.1707 109.172 107.0266 111.4437 109.0994 109.8668 109.1881 110.1455 106.9844 121.0207 120.9936 117.9857 121.0129 121.0611 117.9217 121.0143 120.2926 118.6885 120.0063 119.9939 119.9997 119.9944 118.9451 121.0603 119.9863 119.4845 120.529 105.0961 105.5423 113.6351 105.5548 113.6005 112.6334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 9 9 9 25 25 25 8 8 8 25 25 25 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 12 12 4 4 11 11 10 10 26 26 10 10 27 27 15 15 16 16 14 14 16 16 14 14 14 15 15 15 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 16 8 17 18 8 17 18 9 19 20 9 19 20 11 12 11 12 6 21 22 6 21 22 7 23 24 7 23 24 5 21 22 5 21 22 5 21 22 5 23 24 5 23 24 5 23 24 14 26 14 26 15 27 15 27 13 28 13 28 13 29 13 29 11 28 11 28 12 29 12 29 1 2 3 1 2 3 49.2151 -72.0494 169.6681 -159.1499 79.5856 -38.6969 -49.1634 -168.9521 71.8998 159.6981 39.9093 -79.2387 -119.997 60.0317 30.4704 -149.5009 59.5673 -62.8349 -179.8711 179.559 57.1567 -59.8795 -59.5195 179.8372 62.8488 -179.5076 59.8491 -57.1394 -53.395 68.8586 -173.884 67.2511 -170.4953 -53.2379 -175.8943 -53.6406 63.6167 53.3314 173.9226 -68.8763 174.6305 -64.7783 52.4228 -67.8377 52.7536 169.9547 -179.9646 0.8032 0.0075 -179.2247 179.9656 0.7519 -0.0066 -179.2202 -0.0057 -179.8338 179.2499 -0.5781 0.0038 -179.8384 179.2298 -0.6124 0.0027 179.8271 -179.9898 -0.1655 -0.0017 179.8388 179.9908 -0.1687 0.0007 120.0954 -119.9564 -179.9918 -59.8971 60.0511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6604 LenP2D= 22156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.72D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00103 0.00559 0.00642 0.00689 0.00959 0.01377 0.01723 0.01926 0.01985 0.02067 0.02102 0.02145 0.02168 0.02213 0.02216 0.02837 0.04419 0.04766 0.04945 0.05548 0.05705 0.06246 0.06331 0.07372 0.08721 0.08798 0.08880 0.09045 0.09165 0.09595 0.10107 0.11005 0.11921 0.12781 0.15564 0.15888 0.15985 0.16045 0.16236 0.16473 0.21637 0.22016 0.22789 0.23136 0.23435 0.24139 0.24401 0.25428 0.26128 0.28198 0.29392 0.29554 0.32559 0.33626 0.33917 0.33963 0.33996 0.34054 0.34188 0.34242 0.34534 0.35020 0.35067 0.35203 0.35409 0.35486 0.36134 0.36758 0.38804 0.41008 0.41508 0.42803 0.43730 0.44426 0.45733 0.46596 0.48124 0.49235 0.51343 0.52572 RFO step: Lambda=-7.74733459D-09. 1 2 0.00055420 0.00000041 0.00000039 0.00000001 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.68384 2.68472 2.71362 2.80505 2.79764 2.65267 2.79062 2.78863 1.94060 2.91003 2.10127 2.07735 2.91584 2.08250 2.10201 2.11314 2.08799 2.08801 2.11359 2.71017 2.71077 2.65228 2.06449 2.64851 2.06539 2.67336 2.67757 2.81300 2.06891 2.06887 1.97691 2.12148 2.11164 1.93955 1.97725 1.97538 1.94207 1.90875 1.92597 1.89238 1.90736 1.88615 1.93490 1.90996 1.93172 1.88409 1.90542 1.89672 1.89815 1.96863 1.90845 1.89485 1.90139 1.89141 1.91573 1.90942 1.96594 1.89691 1.88604 1.88842 2.12251 2.11945 2.04102 2.11803 2.10436 2.06035 2.11852 2.10472 2.05959 2.07383 2.10585 2.10282 2.10733 2.08502 2.09048 2.10744 2.08495 2.09079 1.86127 1.82895 1.97453 1.82780 1.97336 1.98446 0.92270 -1.16748 3.04314 -2.61720 1.57581 -0.49675 -0.90430 -2.98054 1.21277 2.63309 0.55685 -1.53302 -2.65545 0.50891 0.05751 -3.06132 1.06712 -1.03590 3.14148 -2.96916 1.21100 -0.89480 -1.06246 3.14076 1.03982 2.97281 0.89285 -1.20809 -0.97900 1.16899 -3.05778 1.12086 -3.01434 -0.95792 -3.11026 -0.96227 1.09415 0.95695 3.04457 -1.19312 3.04872 -1.14684 0.89865 -1.17554 0.91209 2.95758 -3.09730 0.07691 0.02250 -3.08648 3.10080 -0.01155 -0.01904 -3.13139 -0.01441 -3.12735 3.09536 -0.01758 0.00744 -3.13530 3.12052 -0.02221 0.00185 3.11470 3.10412 -0.06622 0.00160 -3.13885 -3.10073 0.04200 0.51797 2.63610 -1.56575 -2.66361 -0.54547 1.53586 0.00003 0.00001 -0.00005 0.00000 0.00000 -0.00001 -0.00001 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0.00011 -0.00012 -0.00012 -0.00011 -0.00016 -0.00017 0.00008 0.00007 -0.00001 0.00002 0.00003 0.00021 0.00024 0.00024 0.00001 -0.00002 -0.00001 -0.00021 -0.00023 -0.00022 0.00007 0.00006 0.00003 0.00006 0.00004 0.00001 0.00009 0.00008 0.00005 -0.00008 -0.00003 -0.00008 -0.00008 -0.00004 -0.00009 -0.00008 -0.00004 -0.00008 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00006 0.00007 0.00000 -0.00001 -0.00005 -0.00005 0.00152 0.00147 0.00160 0.00156 0.00152 0.00165 0.00008 0.00000 -0.00011 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00004 -0.00005 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00000 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0.00002 0.00000 0.00001 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00003 -0.00003 0.00001 0.00001 0.00000 0.00005 0.00001 0.00002 0.00002 0.00004 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00011 0.00011 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00003 -0.00006 0.00011 -0.00001 0.00003 -0.00007 -0.00005 -0.00004 0.00012 0.00014 0.00015 0.00007 0.00008 0.00006 -0.00011 -0.00011 -0.00013 -0.00005 -0.00007 0.00016 0.00014 0.00004 0.00007 0.00003 0.00013 0.00016 0.00012 -0.00005 -0.00006 -0.00009 -0.00015 -0.00015 -0.00018 0.00004 0.00003 0.00003 0.00003 0.00002 0.00002 0.00004 0.00003 0.00002 -0.00003 -0.00001 -0.00001 -0.00005 -0.00002 -0.00002 -0.00004 -0.00002 -0.00002 -0.00003 0.00002 -0.00001 0.00004 0.00003 0.00010 0.00001 0.00008 0.00001 -0.00006 -0.00004 -0.00010 -0.00002 0.00002 -0.00009 -0.00004 -0.00002 0.00005 0.00008 0.00015 0.00002 -0.00002 -0.00007 -0.00011 0.00161 0.00151 0.00167 0.00170 0.00161 0.00177 2.68400 2.68469 2.71344 2.80506 2.79763 2.65265 2.79057 2.78858 1.94058 2.91006 2.10127 2.07735 2.91587 2.08250 2.10201 2.11316 2.08799 2.08801 2.11361 2.71018 2.71075 2.65227 2.06449 2.64853 2.06539 2.67339 2.67754 2.81302 2.06891 2.06887 1.97695 2.12149 2.11166 1.93957 1.97729 1.97541 1.94206 1.90875 1.92596 1.89237 1.90739 1.88615 1.93489 1.90996 1.93174 1.88410 1.90541 1.89673 1.89813 1.96864 1.90848 1.89484 1.90137 1.89142 1.91572 1.90944 1.96594 1.89691 1.88601 1.88844 2.12249 2.11946 2.04102 2.11803 2.10435 2.06037 2.11852 2.10472 2.05959 2.07384 2.10574 2.10293 2.10732 2.08503 2.09048 2.10743 2.08495 2.09081 1.86124 1.82891 1.97447 1.82790 1.97335 1.98449 0.92263 -1.16753 3.04310 -2.61708 1.57595 -0.49661 -0.90423 -2.98046 1.21283 2.63298 0.55674 -1.53315 -2.65550 0.50884 0.05767 -3.06118 1.06717 -1.03583 3.14151 -2.96902 1.21116 -0.89468 -1.06252 3.14070 1.03973 2.97267 0.89270 -1.20827 -0.97896 1.16902 -3.05775 1.12089 -3.01432 -0.95790 -3.11022 -0.96224 1.09417 0.95692 3.04456 -1.19313 3.04867 -1.14687 0.89863 -1.17558 0.91207 2.95756 -3.09733 0.07692 0.02249 -3.08644 3.10084 -0.01144 -0.01903 -3.13131 -0.01440 -3.12740 3.09532 -0.01768 0.00742 -3.13527 3.12043 -0.02226 0.00184 3.11475 3.10420 -0.06608 0.00162 -3.13887 -3.10080 0.04189 0.51958 2.63762 -1.56408 -2.66191 -0.54386 1.53762 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000005 0.004127 0.000554 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.018776e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 16 6 7 10 8 9 25 8 17 18 9 19 20 21 22 23 24 11 12 14 26 15 27 14 15 16 28 29 1.4202 1.4207 1.436 1.4844 1.4804 1.4037 1.4767 1.4757 1.0269 1.5399 1.1119 1.0993 1.543 1.102 1.1123 1.1182 1.1049 1.1049 1.1185 1.4342 1.4345 1.4035 1.0925 1.4015 1.093 1.4147 1.4169 1.4886 1.0948 1.0948 -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 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 6 6 7 8 8 9 4 4 4 8 8 17 4 4 4 9 9 19 5 5 5 6 6 21 5 5 5 7 7 23 4 4 11 10 10 14 10 10 15 14 14 15 11 11 13 12 12 13 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 7 10 10 9 25 25 8 17 18 17 18 18 9 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 11 12 12 14 26 26 15 27 27 15 16 16 13 28 28 13 29 29 2 3 13 3 13 13 113.2683 121.5519 120.9883 111.1282 113.2883 113.1807 111.2722 109.3631 110.3501 108.4256 109.2838 108.0684 110.8618 109.4329 110.6797 107.9506 109.1725 108.6741 108.7558 112.7943 109.346 108.567 108.9416 108.3696 109.7632 109.4015 112.6403 108.685 108.0621 108.1987 121.6107 121.4356 116.9416 121.3541 120.5712 118.0493 121.3824 120.5914 118.0058 118.8219 120.6565 120.4828 120.7411 119.4631 119.7755 120.7473 119.4589 119.7937 106.6429 104.7911 113.1325 104.725 113.065 113.7011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 9 9 9 25 25 25 8 8 8 25 25 25 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 12 12 4 4 11 11 10 10 26 26 10 10 27 27 15 15 16 16 14 14 16 16 14 14 14 15 15 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 8 17 18 8 17 18 9 19 20 9 19 20 11 12 11 12 6 21 22 6 21 22 7 23 24 7 23 24 5 21 22 5 21 22 5 21 22 5 23 24 5 23 24 5 23 24 14 26 14 26 15 27 15 27 13 28 13 28 13 29 13 29 11 28 11 28 12 29 12 29 1 2 3 1 2 52.8666 -66.8915 174.3591 -149.9544 90.2875 -28.4619 -51.8125 -170.7724 69.4867 150.8649 31.9051 -87.8358 -152.1461 29.1583 3.295 -175.4006 61.1417 -59.353 179.9934 -170.1201 69.3853 -51.2684 -60.8747 179.9522 59.5774 170.3296 51.1564 -69.2183 -56.0926 66.9782 -175.1977 64.2205 -172.7087 -54.8847 -178.2048 -55.1339 62.6901 54.829 174.4412 -68.3607 174.6787 -65.7091 51.489 -67.3535 52.2587 169.4568 -177.4624 4.4064 1.2892 -176.842 177.663 -0.6615 -1.0909 -179.4154 -0.8257 -179.1838 177.3511 -1.007 0.4261 -179.6393 178.7925 -1.2728 0.1061 178.4591 177.8527 -3.7943 0.0918 -179.8427 -177.6588 2.4067 29.6774 151.0377 -89.7111 -152.6135 -31.2532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 217.1263095999999 AuxInfo=1/0/N:14,15,11,12,8,9,6,7,13,10,16,1,2,3,5,4/E:(1,2)(3,4)(5,6)(7,8)(12,13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:29FFFNNCCCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s10;;s11s13;s12s13;s1s2s3s13;s6;s6;s7;s7;s8;s8;s9;s9;s5;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168799 0.000000 2.174477 2.174504 0.000000 6.380750 6.380011 6.360391 0.000000 9.168991 9.174314 9.202902 2.854633 0.000000 7.290244 6.947700 7.271269 1.469201 2.470642 0.000000 7.015435 7.398110 7.186209 1.466951 2.471244 2.485869 0.000000 8.711057 8.395643 8.562865 2.462907 1.462207 1.528201 2.880163 0.000000 8.491211 8.759415 8.494199 2.461880 1.461862 2.879767 1.528480 2.396898 0.000000 5.015838 5.015083 4.996377 1.399566 4.250430 2.460116 2.479128 3.737420 3.749983 0.000000 4.131390 4.647726 4.631250 2.444920 5.084765 3.555361 2.927242 4.848996 4.425943 1.409245 0.000000 4.807952 4.309297 4.290778 2.444645 5.154664 3.083540 3.724430 4.315833 4.779166 1.409305 2.415788 0.000000 2.392379 2.391751 2.377701 4.217886 7.065737 5.077645 5.106459 6.462943 6.485411 2.818320 2.415919 2.416012 0.000000 2.736548 3.467624 3.454099 3.722089 6.454746 4.737803 4.298042 6.108504 5.786790 2.440821 1.394959 2.789720 1.394783 0.000000 3.679359 2.998805 2.982100 3.721929 6.509970 4.394782 4.876133 5.694467 6.061271 2.440889 2.789779 1.394958 1.395004 2.416103 0.000000 1.366073 1.365881 1.364909 5.709151 8.556205 6.530616 6.561110 7.931390 7.956269 4.309585 3.781621 3.781771 1.491265 2.499780 2.500042 0.000000 7.331879 7.040871 7.610568 2.102436 2.790022 1.097752 2.837886 2.167218 3.361032 2.885190 3.643346 3.664911 5.298948 4.805426 4.821807 6.705049 0.000000 7.171621 6.513672 6.958303 2.132595 3.397687 1.096079 3.425352 2.140682 3.839074 2.647655 3.882092 2.740171 4.884421 4.842536 3.985871 6.260889 1.765508 0.000000 6.683368 7.301315 6.794873 2.119472 3.397832 3.417721 1.097126 3.832148 2.141152 2.666393 2.848104 3.850519 4.925963 4.079550 4.833076 6.306312 3.843544 4.225684 0.000000 7.038165 7.543708 7.529750 2.108843 2.787650 2.845890 1.097485 3.364377 2.160428 2.913500 2.970173 4.284087 5.340043 4.332970 5.320479 6.748303 2.764271 3.854642 1.775559 0.000000 8.920630 8.530285 8.506512 2.791661 2.106031 2.167077 3.291665 1.097396 2.669253 3.960512 5.212591 4.288441 6.592696 6.400053 5.672680 8.036731 3.072109 2.435252 4.037074 4.031830 0.000000 9.431195 8.956252 9.319768 3.401063 2.093700 2.152888 3.873263 1.095442 3.345573 4.576904 5.672569 5.045310 7.192251 6.888672 6.382016 8.627973 2.447921 2.484082 4.876866 4.184092 1.763031 0.000000 9.075493 9.542843 9.209369 3.399780 2.094037 3.873053 2.153336 3.346053 1.095437 4.594616 5.035070 5.725596 7.227089 6.387099 6.944546 8.667435 4.180561 4.882471 2.492380 2.436976 3.661616 4.169755 0.000000 8.700040 8.899680 8.435836 2.790911 2.105138 3.291529 2.166987 2.668587 1.097374 3.973088 4.809625 4.768227 6.615886 6.084714 6.052059 8.062556 4.029548 4.048992 2.427426 3.066428 2.469392 3.660719 1.762529 0.000000 10.141272 10.121581 10.090233 3.792241 1.019753 3.352858 3.353379 2.039885 2.039651 5.191115 6.065184 6.012487 8.008757 7.432061 7.389123 9.499828 3.706405 4.159161 4.159007 3.702220 2.373248 2.376247 2.376580 2.372203 0.000000 4.730023 5.521595 5.510952 2.704812 4.899734 3.806746 2.659719 4.961102 4.178567 2.179219 1.087202 3.414502 3.386687 2.132665 3.876417 4.631632 3.713567 4.381273 2.565218 2.368881 5.462791 5.783394 4.583369 4.740977 5.875324 0.000000 5.771407 5.020340 4.996397 2.691384 5.015574 2.974074 4.056765 3.970477 4.807548 2.171660 3.410178 1.087821 3.392849 3.877284 2.141535 4.640503 3.753057 2.374508 4.296556 4.754828 3.738487 4.619366 5.840946 4.642138 5.762481 4.330519 0.000000 2.389323 3.716554 3.708946 4.586267 7.179830 5.619604 4.932915 6.974604 6.454584 3.415449 2.143213 3.876064 2.165543 1.086481 3.407709 2.724839 5.561486 5.812677 4.629807 4.794296 7.336509 7.749755 6.921670 6.829064 8.163970 2.429921 4.963702 0.000000 4.055427 2.890104 2.874315 4.591717 7.275540 5.105357 5.818846 6.326129 6.895444 3.419485 3.876431 2.149185 2.160332 3.404380 1.086687 2.715999 5.594449 4.511953 5.784689 6.329916 6.183770 6.940731 7.826990 6.782347 8.101485 4.963104 2.452054 4.312940 0.000000 1.7641143 0.2020741 0.1927093 -10.13724 -9.95207 -9.93427 -9.93352 -9.92641 -9.92548 -9.92480 -9.92002 -9.91829 -9.91190 -9.90968 -1.21191 -1.11793 -1.11514 -0.88584 -0.84010 -0.79699 -0.71943 -0.71218 -0.69403 -0.65408 -0.61014 -0.60213 -0.56747 -0.56192 -0.51800 -0.51702 -0.51638 -0.51051 -0.49514 -0.44913 -0.43931 -0.42454 -0.41991 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6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13096 0.86128 1.02777 0.90007 1.36318 1.20072 1.37481 0.46032 0.36079 0.47686 1.13097 0.86128 1.02791 0.90343 1.36701 1.25566 1.31335 0.45918 0.39700 0.43635 1.13097 0.86128 1.02793 0.90296 1.36916 1.40094 1.16637 0.45964 0.49541 0.33704 1.15908 0.83114 0.80586 0.73793 0.93737 0.98256 1.18220 0.07663 0.10693 0.37567 1.15937 0.83097 0.83947 0.75322 0.93174 0.94985 1.16800 0.12821 0.10864 0.39743 1.17428 0.81417 0.73466 0.61634 0.87991 0.87677 0.89680 0.07716 0.14120 0.16227 1.17427 0.81421 0.73469 0.60923 0.87889 0.82760 0.95122 0.07661 0.11472 0.18624 1.17427 0.81422 0.73303 0.61240 0.87573 0.83975 0.94335 0.11731 0.10839 0.21263 1.17427 0.81418 0.73110 0.63070 0.87555 0.89878 0.88464 0.12171 0.15163 0.16451 1.17438 0.81401 0.76818 0.30217 0.84940 0.93285 0.80246 -0.12769 -0.11389 0.12161 1.17430 0.81404 0.74870 0.53143 0.92776 0.92136 0.79766 0.02457 0.16660 0.23885 1.17432 0.81403 0.75076 0.52454 0.92517 0.91674 0.79740 0.08450 0.17551 0.22697 1.17420 0.81407 0.75203 0.38249 0.86727 0.92999 0.87063 -0.08994 -0.14550 0.16840 1.17435 0.81398 0.75081 0.57308 0.93751 0.91661 0.77656 0.08840 0.15471 0.21921 1.17435 0.81401 0.75351 0.53485 0.93510 0.91450 0.78248 0.07777 0.12931 0.21154 1.17470 0.81375 0.82227 0.26544 0.94082 0.70390 0.71099 0.11652 0.10842 0.08981 0.51738 0.25542 0.51795 0.26176 0.51622 0.25514 0.51866 0.27223 0.51988 0.28527 0.51936 0.25951 0.51928 0.25703 0.51993 0.28372 0.51366 0.21653 0.51972 0.23383 0.51799 0.23620 0.51634 0.22011 0.51740 0.22563 -5.9544 0.3607 0.7503 6.0124 -99.8998 -85.3254 -96.2738 -2.5169 -5.6901 1.0176 -6.0668 8.5076 -2.4408 -2.5169 -5.6901 1.0176 -93.9328 0.0912 -2.3257 6.0305 14.1955 34.3042 15.3859 -0.3334 1.2233 11.6056 -5473.4706 -589.8746 -284.7448 -78.2393 -182.0062 9.6196 11.8708 0.0767 -2.8885 -990.0207 -1016.5237 -145.1671 -27.1824 10.0309 -5.9424 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 0 217.1263095999999 AuxInfo=1/0/N:14,15,11,12,8,9,6,7,13,10,16,1,2,3,5,4/E:(1,2)(3,4)(5,6)(7,8)(12,13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:29FFFNNCCCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s10;;s11s13;s12s13;s1s2s3s13;s6;s6;s7;s7;s8;s8;s9;s9;s5;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278413 0.000000 2.262832 2.262193 0.000000 6.476492 6.472888 6.432761 0.000000 9.316029 9.305853 9.229798 2.868768 0.000000 7.489795 7.136669 7.421459 1.484371 2.452443 0.000000 7.143234 7.532877 7.273485 1.480446 2.469476 2.476145 0.000000 8.849041 8.503427 8.588079 2.496658 1.476732 1.539923 2.908330 0.000000 8.568581 8.839932 8.472503 2.489883 1.475682 2.890054 1.542995 2.435031 0.000000 5.103757 5.100988 5.081464 1.403732 4.272147 2.520804 2.510400 3.765230 3.759689 0.000000 4.228498 4.840174 4.542958 2.477431 5.175615 3.797539 2.918935 4.971838 4.351200 1.434158 0.000000 4.845484 4.229077 4.529159 2.475592 5.161269 2.995119 3.833719 4.281282 4.898853 1.434477 2.445150 0.000000 2.427756 2.427196 2.448751 4.276213 7.142987 5.218367 5.195154 6.533043 6.520823 2.872954 2.449711 2.449992 0.000000 2.843581 3.691433 3.310865 3.760287 6.544068 4.965097 4.320528 6.217814 5.729397 2.474147 1.403527 2.815668 1.414684 0.000000 3.698058 2.847805 3.295678 3.757539 6.531117 4.381672 4.981096 5.680918 6.153308 2.473036 2.815406 1.401533 1.416909 2.437547 0.000000 1.420225 1.420690 1.435987 5.763475 8.628716 6.677147 6.646768 7.993423 7.975717 4.360807 3.813241 3.811583 1.488578 2.522839 2.522574 0.000000 7.719931 7.442234 7.949886 2.129380 2.717348 1.111944 2.788100 2.165690 3.321472 3.039663 4.132612 3.568843 5.607721 5.289555 4.860223 7.043503 0.000000 7.302681 6.626045 7.075382 2.132295 3.403842 1.099285 3.422234 2.167461 3.873102 2.663004 4.072652 2.560485 4.966497 5.019516 3.896068 6.348238 1.789713 0.000000 6.701341 7.348350 6.804798 2.119372 3.405747 3.414512 1.102011 3.864968 2.154850 2.647410 2.564464 4.040085 4.932918 3.882880 4.978529 6.302402 3.805344 4.230417 0.000000 7.335960 7.836346 7.782703 2.142916 2.775584 2.828032 1.112335 3.388102 2.178406 3.029140 3.260458 4.347222 5.569453 4.622002 5.438943 6.994607 2.685275 3.830656 1.799079 0.000000 8.889607 8.454144 8.346127 2.795885 2.170413 2.172187 3.326428 1.118226 2.733778 3.900366 5.129151 4.262286 6.511825 6.291906 5.609220 7.925790 3.083175 2.458845 4.073648 4.070305 0.000000 9.625289 9.114422 9.391416 3.438913 2.117222 2.167217 3.901331 1.104918 3.389794 4.626134 5.892732 4.953911 7.302891 7.095273 6.337700 8.739281 2.449370 2.507732 4.912046 4.198905 1.802784 0.000000 9.174821 9.652747 9.207084 3.430504 2.117021 3.880878 2.166583 3.390486 1.104928 4.618192 4.969788 5.861721 7.283574 6.342747 7.060171 8.710764 4.122201 4.913138 2.508839 2.443580 3.745658 4.218508 0.000000 8.601348 8.813464 8.225939 2.793091 2.167785 3.317576 2.168396 2.733010 1.118463 3.899045 4.503227 4.914772 6.503659 5.789735 6.114067 7.911810 4.021580 4.107683 2.410763 3.084896 2.554695 3.744034 1.801042 0.000000 10.311210 10.283392 10.152654 3.863071 1.026920 3.373458 3.386794 2.105804 2.103622 5.261185 6.154892 6.107816 8.123364 7.524577 7.484740 9.604637 3.615786 4.227733 4.222206 3.668096 2.575154 2.408938 2.406655 2.569719 0.000000 4.843361 5.778698 5.347065 2.738663 5.029429 4.131360 2.583588 5.142916 4.027920 2.200928 1.092480 3.448242 3.423703 2.146028 3.906801 4.668085 4.353783 4.650824 1.993315 2.768424 5.390389 6.107046 4.425108 4.285513 5.967160 0.000000 5.792270 4.853036 5.310558 2.734914 5.000303 2.716576 4.208506 3.871219 5.018057 2.201827 3.449281 1.092956 3.424726 3.908006 2.144157 4.665518 3.373695 1.934430 4.617935 4.750333 3.785752 4.371126 6.063393 5.006175 5.874028 4.376409 0.000000 2.525667 4.032019 3.409816 4.638279 7.304899 5.914211 4.946003 7.128979 6.366848 3.459764 2.163357 3.910276 2.176753 1.094818 3.432170 2.738354 6.170801 6.056558 4.344609 5.149772 7.226862 8.037645 6.839691 6.441838 8.269307 2.455827 5.002677 0.000000 4.043900 2.540629 3.373345 4.634610 7.284198 5.029663 5.950091 6.280427 7.033796 3.458734 3.910194 2.161507 2.178937 3.432041 1.094800 2.736715 5.513480 4.344343 6.011367 6.418894 6.140771 6.819372 7.992126 6.949135 8.203774 5.001502 2.453285 4.340794 0.000000 1.6727798 0.1990347 0.1868539 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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6575 LenP2D= 21991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.97D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -834.741518399875 -834.801970608654 -0.060452208779 -834.987540584649 -0.185569975994 -834.989384506957 -0.001843922308 -834.997951987833 -0.008567480876 -834.999076070644 -0.001124082811 -834.999110803946 -0.000034733302 -834.999112354690 -0.000001550744 -834.999093238210 0.000019116480 -834.999093323526 -0.000000085316 -834.999093397932 -0.000000074407 -834.999093486136 -0.000000088203 -834.999093487309 -0.000000001173 -834.999093487424 -0.000000000115 -834.999093487439 -0.000000000015 -834.999093487429 0.000000000010 -834.999093487 16 8.321031444935e+02 -4.182350419905e+03 1.403655556906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.34265923e+00 1.41896383e-01 2.95174797e-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 9 9 9 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011733997 -0.039185911 -0.015518320 0.014180461 0.038022831 -0.026513127 0.016273181 0.008259055 0.045951035 -0.000223469 0.007150272 0.014062060 -0.001616954 -0.004476558 -0.010627045 -0.007041289 0.001084436 0.006081463 -0.001634838 0.002384290 -0.004405386 -0.002468970 0.006921897 -0.006803655 -0.002250854 -0.007204120 0.000317828 -0.003653539 -0.004465786 -0.001927259 0.001330546 -0.010679385 -0.000132973 0.001757296 0.011857145 0.000717389 0.013097273 -0.006488560 -0.004145674 -0.002736972 -0.008572300 -0.001472085 -0.004140847 0.010773648 0.002653065 -0.031958033 -0.004890114 -0.001730117 -0.003325884 -0.002033959 -0.010364849 0.005399972 0.002125501 0.002052643 0.005443665 -0.000542200 0.002503541 -0.004361018 -0.008231708 -0.008359588 0.006551955 0.008033032 0.011447014 -0.002623712 0.003914987 -0.005367322 -0.002137661 -0.006675563 -0.000837049 0.006518268 0.002618502 0.013791224 -0.010882080 -0.001029837 -0.002748711 -0.004683792 -0.002851821 -0.001129773 -0.004128338 0.002818144 0.001942053 0.004350769 -0.002993065 -0.001795717 0.003230866 0.004357146 0.002359333 0.045951035 0.010907501 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -835.018441507253 -835.018459170718 -0.000017663465 -835.018459153382 0.000000017337 -835.018459270680 -0.000000117298 -835.018459284724 -0.000000014044 -835.018459288944 -0.000000004220 -835.018459289171 -0.000000000227 -835.018459289165 0.000000000006 -835.018459289171 -0.000000000006 -835.018459289 9 8.310924332179e+02 -4.150028694153e+03 1.388216310510e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.287931 -24.287618 -24.277704 -14.034159 -13.997467 -10.133837 -9.964208 -9.943397 -9.943037 -9.937781 -9.937578 -9.925090 -9.922173 -9.922140 -9.913831 -9.912948 -1.166823 -1.095585 -1.084210 -0.887609 -0.835375 -0.788384 -0.716330 -0.715316 -0.689135 -0.655773 -0.607489 -0.604742 -0.559064 -0.557135 -0.519206 -0.507279 -0.496365 -0.494249 -0.493556 -0.450189 -0.440224 -0.430368 -0.423365 -0.406812 -0.399217 -0.390346 -0.385501 -0.374486 -0.370316 -0.369568 -0.359941 -0.348074 -0.340317 -0.333967 -0.330937 -0.326420 -0.324163 -0.322903 -0.321514 -0.305342 -0.268276 -0.238870 -0.189679 -0.179386 -0.053552 -0.048358 0.044024 0.045675 0.053004 0.057017 0.066870 0.084234 0.091360 0.094495 0.103220 0.116954 0.119849 0.127487 0.127862 0.136337 0.155440 0.158082 0.162799 0.167171 0.170691 0.178424 0.185859 0.190361 0.195321 0.200325 0.214414 0.218818 0.248772 0.261659 0.267300 0.281894 0.286025 0.288986 0.297429 0.306461 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3.873176 3.887156 1.740513 1.803996 1.598017 1.799450 1.454910 1.610014 1.869215 2.209241 1.455922 1.647919 1.852764 1.518059 1.156382 2.617940 2.147267 2.061901 1.341916 1.417068 1.170553 1.191657 1.377603 1.463038 1.229209 1.220391 2.241769 3.073095 2.760412 1.340888 2.173840 3.230942 1.383185 2.139190 1.470906 3.264521 2.368116 1.611191 1.472349 1.439438 1.144446 1.654223 1.634922 1.825872 1.396600 1.998524 2.413317 2.365528 3.619057 1.619146 1.385653 1.239085 1.380304 1.263039 1.731169 1.667792 1.410137 1.414326 1.497144 1.365787 1.523694 1.482438 1.439907 1.356647 1.465117 1.190951 1.262307 1.522370 1.287872 1.619786 1.523743 1.385006 1.400179 1.451114 1.855428 1.963701 2.120526 1.501242 1.444403 1.615628 1.721147 1.258449 1.568007 1.529141 1.752593 2.330216 2.149974 1.930655 2.012266 1.810857 2.052882 2.123101 1.717754 2.125257 1.959657 1.935783 2.447451 1.931503 2.164892 2.185127 1.821573 2.218846 2.169502 2.194888 2.121717 2.342653 3.184487 2.274548 2.195430 2.310932 2.386189 2.503868 2.884241 2.585283 3.258849 3.088114 2.788053 2.183166 3.219379 3.019435 2.976675 2.880862 2.896145 3.025974 3.007936 3.259178 3.039996 2.876883 2.883861 2.931586 3.072625 2.981985 2.907258 2.691730 3.188333 3.098072 2.945442 2.694678 3.349542 2.786627 2.658049 3.346273 2.857869 2.725154 2.694884 2.787068 3.455688 2.939976 2.948058 4.238751 6.329784 6.349156 6.446761 57.406998 57.396666 57.407835 57.411999 57.407168 57.407484 57.378299 57.389876 57.388955 57.399712 57.382783 80.073803 80.070105 135.441561 135.438791 135.432576 8.310924332179D+02 PT5011S 2017-08-27T23:37:48.000+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 F F F N N C C C C C C C C C C C H H H H H H H H H H H H H -0.156755 -0.152145 -0.151698 -0.195368 -0.266890 -0.373561 -0.367693 -0.431075 -0.447065 0.476538 -0.345264 -0.389952 0.276363 -0.405228 -0.327414 0.253369 0.227197 0.220286 0.228640 0.209116 0.194842 0.221126 0.223689 0.196348 0.269803 0.246452 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138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.28793 -24.28762 -24.27770 -14.03416 -13.99747 -10.13384 -9.96421 -9.94340 -9.94304 -9.93778 -9.93758 -9.92509 -9.92217 -9.92214 -9.91383 -9.91295 -1.16682 -1.09559 -1.08421 -0.88761 -0.83537 -0.78838 -0.71633 -0.71532 -0.68914 -0.65577 -0.60749 -0.60474 -0.55906 -0.55714 -0.51921 -0.50728 -0.49637 -0.49425 -0.49356 -0.45019 -0.44022 -0.43037 -0.42337 -0.40681 -0.39922 -0.39035 -0.38550 -0.37449 -0.37032 -0.36957 -0.35994 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13102 0.86125 1.02957 0.91269 1.35585 1.21225 1.34238 0.46466 0.39650 0.46841 1.13102 0.86125 1.02959 0.91274 1.35717 1.19306 1.36005 0.46521 0.38614 0.47833 1.13104 0.86125 1.03042 0.91354 1.38021 1.40091 1.12264 0.48100 0.50635 0.34997 1.15914 0.83112 0.81096 0.73432 0.93844 0.94966 1.19005 0.08513 0.09026 0.39706 1.15934 0.83108 0.83254 0.74836 0.92934 0.90931 1.20991 0.13800 0.07592 0.46225 1.17430 0.81419 0.73411 0.61976 0.87731 0.84989 0.91266 0.06066 0.12245 0.17332 1.17430 0.81421 0.73379 0.61950 0.87813 0.82057 0.94291 0.05849 0.10903 0.19228 1.17433 0.81425 0.73183 0.62667 0.86743 0.83787 0.92738 0.11408 0.10415 0.20963 1.17432 0.81423 0.73030 0.64005 0.86625 0.86714 0.89912 0.11194 0.12560 0.19110 1.17443 0.81408 0.76968 0.30805 0.83571 0.94692 0.77658 -0.09417 -0.21037 0.18820 1.17430 0.81411 0.74499 0.53784 0.91680 0.91529 0.80602 0.05367 0.12387 0.27270 1.17431 0.81412 0.74582 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0.254691 0.254296 0.00000 -3.01405410e+00 6.67414399e-02 9.00082216e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.6610 0.1696 0.2288 7.6663 -99.7370 -83.5382 -98.4099 -1.0421 -5.7731 -0.5458 -5.8420 10.3568 -4.5149 -1.0421 -5.7731 -0.5458 -132.5432 -0.8283 -8.1617 1.0483 6.7424 21.6210 10.8473 0.1473 -1.4975 5.2427 -5575.4784 -647.0386 -241.9660 -21.6296 -215.5225 16.8078 17.7445 -37.1080 17.5460 -1004.1288 -1036.8677 -163.1834 -12.2053 1.1949 4.5686 0 -835.0184593 2.613E-9 1.144E-5 -4.3433512,7.7000644,-3.3567132,-0.7747571,-4.2921516,-0.4058086 C01 [X(C11H13F3N2)] -3.0140541 0.0667414 0.0900082 @ 0.000006808 -0.000023708 -0.000018862 -0.000000452 0.000003213 -0.000007338 -0.000017153 -0.000000822 -0.000052182 0.000003333 0.000000677 -0.000000646 0.000011681 0.000002024 0.000009036 0.000005656 0.000000974 0.000001151 0.000008964 -0.000003419 -0.000002575 -0.000019204 -0.000007254 0.000000277 -0.000018650 0.000006442 -0.000005205 -0.000001699 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AuxInfo=1/0/N:14,15,11,12,8,9,6,7,13,10,16,1,2,3,5,4/E:(1,2)(3,4)(5,6)(7,8)(12,13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:29FFFNNCCCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s10;;s11s13;s12s13;s1s2s3s13;s6;s6;s7;s7;s8;s8;s9;s9;s5;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000121718 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H13F3N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 217.1263095999999 0 1 AuxInfo=1/0/N:14,15,11,12,8,9,6,7,13,10,16,1,2,3,5,4/E:(1,2)(3,4)(5,6)(7,8)(12,13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:29FFFNNCCCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s10;;s11s13;s12s13;s1s2s3s13;s6;s6;s7;s7;s8;s8;s9;s9;s5;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14092.inp" -scrdir="/scratch/" chk=000121718-Freq.chk nprocshared=12 mem=21GB #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 000121718 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 19 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000199 0.000053 0.150743 0.030782 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.386612e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1095.7015111028 186 436 186 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.1263095999999 AuxInfo=1/0/N:14,15,11,12,8,9,6,7,13,10,16,1,2,3,5,4/E:(1,2)(3,4)(5,6)(7,8)(12,13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:29FFFNNCCCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s10;;s11s13;s12s13;s1s2s3s13;s6;s6;s7;s7;s8;s8;s9;s9;s5;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278413 0.000000 2.262832 2.262192 0.000000 6.476492 6.472888 6.432761 0.000000 9.316028 9.305853 9.229798 2.868768 0.000000 7.489795 7.136669 7.421460 1.484372 2.452443 0.000000 7.143234 7.532877 7.273485 1.480446 2.469475 2.476145 0.000000 8.849042 8.503428 8.588080 2.496659 1.476731 1.539923 2.908330 0.000000 8.568582 8.839932 8.472504 2.489883 1.475682 2.890055 1.542995 2.435030 0.000000 5.103758 5.100988 5.081464 1.403732 4.272147 2.520805 2.510400 3.765231 3.759689 0.000000 4.228497 4.840174 4.542958 2.477430 5.175614 3.797540 2.918935 4.971838 4.351200 1.434158 0.000000 4.845484 4.229077 4.529159 2.475592 5.161269 2.995119 3.833719 4.281282 4.898853 1.434477 2.445150 0.000000 2.427757 2.427196 2.448751 4.276213 7.142987 5.218368 5.195154 6.533043 6.520823 2.872954 2.449710 2.449992 0.000000 2.843581 3.691433 3.310865 3.760286 6.544067 4.965097 4.320528 6.217814 5.729397 2.474147 1.403526 2.815667 1.414684 0.000000 3.698058 2.847805 3.295678 3.757539 6.531117 4.381672 4.981095 5.680918 6.153307 2.473035 2.815406 1.401532 1.416909 2.437546 0.000000 1.420225 1.420690 1.435987 5.763474 8.628715 6.677148 6.646768 7.993423 7.975717 4.360807 3.813241 3.811583 1.488577 2.522838 2.522574 0.000000 7.719931 7.442234 7.949886 2.129381 2.717349 1.111945 2.788100 2.165691 3.321473 3.039663 4.132612 3.568843 5.607721 5.289554 4.860223 7.043503 0.000000 7.302681 6.626045 7.075382 2.132295 3.403842 1.099285 3.422234 2.167462 3.873102 2.663004 4.072652 2.560485 4.966497 5.019515 3.896067 6.348237 1.789713 0.000000 6.701341 7.348350 6.804798 2.119372 3.405747 3.414512 1.102011 3.864967 2.154850 2.647410 2.564464 4.040085 4.932917 3.882879 4.978528 6.302402 3.805344 4.230416 0.000000 7.335959 7.836346 7.782703 2.142916 2.775584 2.828033 1.112336 3.388103 2.178407 3.029140 3.260458 4.347222 5.569453 4.622001 5.438943 6.994607 2.685276 3.830657 1.799080 0.000000 8.889607 8.454144 8.346127 2.795885 2.170413 2.172187 3.326428 1.118227 2.733778 3.900367 5.129151 4.262286 6.511825 6.291905 5.609220 7.925790 3.083175 2.458845 4.073648 4.070306 0.000000 9.625289 9.114422 9.391416 3.438913 2.117222 2.167216 3.901331 1.104918 3.389794 4.626134 5.892732 4.953911 7.302891 7.095273 6.337700 8.739281 2.449370 2.507733 4.912045 4.198906 1.802785 0.000000 9.174821 9.652748 9.207085 3.430505 2.117021 3.880878 2.166584 3.390486 1.104929 4.618193 4.969789 5.861722 7.283575 6.342747 7.060171 8.710764 4.122202 4.913138 2.508839 2.443581 3.745658 4.218508 0.000000 8.601349 8.813464 8.225940 2.793092 2.167785 3.317577 2.168397 2.733010 1.118463 3.899046 4.503228 4.914772 6.503660 5.789735 6.114067 7.911810 4.021581 4.107684 2.410763 3.084897 2.554695 3.744034 1.801042 0.000000 10.311210 10.283392 10.152655 3.863071 1.026920 3.373458 3.386794 2.105804 2.103623 5.261186 6.154892 6.107817 8.123364 7.524577 7.484740 9.604637 3.615786 4.227733 4.222207 3.668097 2.575155 2.408938 2.406655 2.569719 0.000000 4.843361 5.778697 5.347065 2.738662 5.029429 4.131361 2.583588 5.142916 4.027921 2.200928 1.092480 3.448242 3.423702 2.146027 3.906800 4.668085 4.353783 4.650823 1.993316 2.768423 5.390389 6.107046 4.425109 4.285513 5.967161 0.000000 5.792271 4.853036 5.310558 2.734914 5.000303 2.716576 4.208505 3.871219 5.018056 2.201827 3.449280 1.092956 3.424726 3.908005 2.144157 4.665518 3.373695 1.934430 4.617934 4.750332 3.785752 4.371126 6.063393 5.006175 5.874028 4.376408 0.000000 2.525666 4.032019 3.409816 4.638278 7.304899 5.914212 4.946003 7.128980 6.366848 3.459764 2.163357 3.910276 2.176753 1.094818 3.432170 2.738354 6.170801 6.056558 4.344609 5.149772 7.226862 8.037645 6.839691 6.441839 8.269308 2.455827 5.002677 0.000000 4.043900 2.540628 3.373345 4.634610 7.284198 5.029664 5.950091 6.280428 7.033796 3.458734 3.910194 2.161507 2.178936 3.432041 1.094800 2.736715 5.513480 4.344343 6.011367 6.418894 6.140771 6.819373 7.992127 6.949136 8.203775 5.001501 2.453286 4.340794 0.000000 C11H13F3N2 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 0 217.1263095999999 AuxInfo=1/0/N:14,15,11,12,8,9,6,7,13,10,16,1,2,3,5,4/E:(1,2)(3,4)(5,6)(7,8)(12,13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:29FFFNNCCCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s10;;s11s13;s12s13;s1s2s3s13;s6;s6;s7;s7;s8;s8;s9;s9;s5;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6727800 0.1990347 0.1868539 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6575 LenP2D= 21991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.97D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 178 178 179 179 179 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -834.761870203424 -834.800806386814 -0.038936183390 -835.006222785892 -0.205416399078 -835.011928585252 -0.005705799360 -835.017021306200 -0.005092720947 -835.018420677922 -0.001399371722 -835.018528273578 -0.000107595657 -835.018531932821 -0.000003659242 -835.018437053182 0.000094879639 -835.018437339155 -0.000000285974 -835.018437334949 0.000000004206 -835.018437472252 -0.000000137303 -835.018437476848 -0.000000004596 -835.018437477331 -0.000000000483 -835.018437477400 -0.000000000069 -835.018437477412 -0.000000000013 -835.018437477 16 8.310925818151e+02 -4.150028887413e+03 1.388216357018e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154627696. IVT= 126052 IEndB= 126052 NGot= 2818572288 MDV= 2667214101 LenX= 2667214101 LenY= 2667179064 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.40D-15 1.11D-09 XBig12= 4.57D+02 1.57D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.40D-15 1.11D-09 XBig12= 1.48D+02 1.67D+00. 87 vectors produced by pass 2 Test12= 8.40D-15 1.11D-09 XBig12= 3.68D-01 1.09D-01. 87 vectors produced by pass 3 Test12= 8.40D-15 1.11D-09 XBig12= 3.43D-04 1.88D-03. 57 vectors produced by pass 4 Test12= 8.40D-15 1.11D-09 XBig12= 7.15D-08 2.97D-05. 6 vectors produced by pass 5 Test12= 8.40D-15 1.11D-09 XBig12= 7.22D-12 2.34D-07. 3 vectors produced by pass 6 Test12= 8.40D-15 1.11D-09 XBig12= 1.54D-15 4.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 414 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.853 0.071 127.553 2.335 2.869 80.456 362.785 0.408 244.731 9.766 10.731 134.040 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1234.200S 2017-08-27T23:39:34.000+02:00 -24.28794 -24.28762 -24.27769 -14.03415 -13.99747 -10.13384 -9.96420 -9.94339 -9.94304 -9.93778 -9.93758 -9.92509 -9.92217 -9.92214 -9.91383 -9.91295 -1.16682 -1.09559 -1.08421 -0.88760 -0.83537 -0.78838 -0.71633 -0.71532 -0.68914 -0.65577 -0.60749 -0.60474 -0.55907 -0.55714 -0.51921 -0.50728 -0.49637 -0.49425 -0.49355 -0.45019 -0.44022 -0.43037 -0.42337 -0.40681 -0.39922 -0.39035 -0.38550 -0.37449 -0.37032 -0.36957 -0.35994 -0.34807 -0.34032 -0.33397 -0.33093 -0.32642 -0.32416 -0.32290 -0.32151 -0.30534 -0.26827 -0.23887 -0.18968 -0.17939 -0.05355 -0.04836 0.04402 0.04567 0.05300 0.05702 0.06687 0.08424 0.09137 0.09450 0.10322 0.11695 0.11985 0.12749 0.12786 0.13634 0.15544 0.15808 0.16280 0.16718 0.17070 0.17843 0.18586 0.19036 0.19532 0.20032 0.21442 0.21882 0.24878 0.26166 0.26729 0.28189 0.28602 0.28899 0.29742 0.30644 0.31600 0.32338 0.33042 0.33609 0.33943 0.34425 0.36157 0.36424 0.37051 0.38202 0.39088 0.40068 0.40520 0.41706 0.42354 0.43318 0.43436 0.45258 0.46338 0.47209 0.47756 0.50121 0.50971 0.53950 0.56269 0.57782 0.59719 0.61762 0.64654 0.65717 0.68308 0.70576 0.74373 0.77228 0.78569 0.79483 0.80224 0.82094 0.83703 0.87708 0.89531 0.90086 0.91605 0.94062 0.94548 0.94793 0.96444 0.98004 0.99373 1.00886 1.02535 1.03664 1.04553 1.06091 1.08246 1.09654 1.10318 1.10639 1.11747 1.14792 1.15516 1.18844 1.20289 1.21295 1.27202 1.27966 1.37372 1.41378 1.46349 1.47099 1.53725 1.80625 1.85501 2.18656 22.23368 22.42161 22.48674 22.54074 22.56274 22.56455 22.60196 22.62913 22.64864 22.72073 22.77218 31.47397 31.54658 52.92549 52.94471 53.07491 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 F F F N N C C C C C C C C C C C H H H H H H H H H H H H H -0.174561 -0.174558 -0.177314 -0.186081 -0.295995 -0.338534 -0.343458 -0.407919 -0.419813 0.491062 -0.359669 -0.364350 0.291921 -0.362800 -0.356704 0.246723 0.228687 0.204961 0.212212 0.223916 0.194157 0.217615 0.219654 0.193408 0.275643 0.231001 0.221752 0.254712 0.254331 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 F F F N N C C C C C C C C C C C -0.174561 -0.174558 -0.177314 -0.186081 -0.020352 0.095114 0.092671 0.003852 -0.006752 0.491062 -0.128667 -0.142598 0.291921 -0.108088 -0.102372 0.246723 0.00000 -3.01309358e+00 3.85328197e-02 1.30807743e-01 2.12852980e+02 7.06174322e-02 1.27553398e+02 2.33524101e+00 2.86860457e+00 8.04558341e+01 -12.2235 -9.7296 -0.0007 0.0005 0.0009 6.4352 11.0365 30.4600 49.1865 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.8557 29.7390 49.1307 71.1573 117.2145 171.7207 215.5856 216.7937 246.8132 268.2524 352.3052 365.5316 374.5551 398.3291 409.6873 434.8766 451.8435 478.4499 495.3663 518.8778 554.1353 591.5673 630.3382 659.3471 675.4879 728.4339 740.6000 804.5116 817.3245 839.1252 866.1089 929.0280 934.3740 944.6622 959.0271 962.5726 979.6579 1013.1212 1026.5421 1039.9243 1049.6765 1072.4463 1095.9199 1134.6960 1151.2674 1171.2720 1203.9465 1208.6354 1240.4154 1247.1203 1287.6089 1301.1717 1314.0002 1328.1400 1345.0733 1367.0863 1371.7215 1385.6992 1394.8001 1440.9577 1446.0407 1454.4161 1458.8396 1462.1692 1468.3189 1524.7653 1563.7917 1630.7444 2871.5176 2877.9300 2940.0031 2946.6316 3045.4667 3048.4251 3077.8225 3106.4283 3148.0037 3150.7016 3169.3363 3176.3359 3470.4329 6.7255 4.4955 3.4205 5.0475 7.1756 5.4961 6.0444 3.9224 2.2884 3.2224 6.2427 5.4661 2.9390 4.3399 3.0005 3.6797 3.1333 5.4364 1.9466 8.7963 3.1093 4.1621 7.0524 5.4173 1.5969 3.6879 5.7731 1.2918 1.8158 1.5411 3.3367 2.3800 2.7030 1.9539 1.5297 2.7007 5.4638 9.2623 2.9570 2.4656 1.7359 1.8814 2.2162 2.0802 1.6756 3.3031 1.1155 1.1450 1.4611 1.4082 1.3959 2.6087 1.3026 1.2664 1.3050 1.3375 4.1779 2.1567 1.6044 3.6201 1.3783 1.0912 1.0746 1.1236 1.1134 3.0041 6.8768 6.2689 1.0714 1.0696 1.0683 1.0705 1.0893 1.0915 1.0921 1.0903 1.0874 1.0884 1.0954 1.0953 1.0756 0.0004 0.0023 0.0049 0.0151 0.0581 0.0955 0.1655 0.1086 0.0821 0.1366 0.4565 0.4303 0.2429 0.4057 0.2967 0.4100 0.3769 0.7332 0.2814 1.3953 0.5625 0.8582 1.6509 1.3876 0.4293 1.1530 1.8656 0.4926 0.7147 0.6393 1.4747 1.2103 1.3904 1.0273 0.8289 1.4743 3.0895 5.6013 1.8359 1.5710 1.1269 1.2749 1.5682 1.5780 1.3085 2.6698 0.9526 0.9854 1.3246 1.2904 1.3635 2.6022 1.3251 1.3162 1.3911 1.4727 4.6317 2.4399 1.8390 4.4287 1.6980 1.3600 1.3474 1.4154 1.4144 4.1151 9.9082 9.8223 5.2052 5.2197 5.4404 5.4765 5.9526 5.9760 6.0954 6.1990 6.3492 6.3660 6.4826 6.5109 7.6324 0.1259 0.1116 0.9220 0.3792 0.6682 2.1022 0.5510 1.2851 4.5406 14.5970 2.4532 4.1275 20.4455 6.8691 2.2378 1.1115 1.5139 1.4125 50.7454 1.4378 19.3398 74.9151 1.7794 19.2484 67.0103 8.4170 13.7122 0.9093 93.1445 5.4682 6.4242 34.9846 48.8487 98.9677 31.3487 126.8327 63.3748 173.6895 112.5820 34.4171 1.0842 1.8614 23.6985 13.2839 13.9706 19.1640 37.7211 97.1841 281.3022 24.1776 128.6673 272.0277 21.6596 16.0812 4.8877 1.7713 16.0354 72.2868 65.0329 3.4789 3.2476 4.9632 1.4205 39.9483 2.4981 57.5084 13.7260 329.5039 60.7490 121.4369 48.1780 88.7491 48.5230 48.0399 21.3891 16.9017 4.8384 5.0105 17.6331 7.2446 0.3622 9 9 9 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.16 0.19 0.01 -0.11 -0.27 0.03 0.28 0.01 0.00 0.02 0.06 -0.01 -0.01 -0.09 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