Gaussian 09 GINC-KIMIK2077 CBGUSER 000194828 EM64L-G09RevD.01 2-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 332.22499999999974 0 1 AuxInfo=1/0/N:24,26,16,23,19,20,14,15,17,18,21,22,10,13,8,9,11,12,7,25,6,5,2,3,4,1/E:(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,25.1/rA:42OOOO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s7;s1s8;s1s9;s10;s8;s9;s10;s11;s12;s14;s15;s2s17s19;s3s18s20;s13;s16;s4s5s13;s23s24;s7;s14;s15;s16;s17;s18;s19;s20;s23;s24;s26;s5;s2;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19698.inp" -scrdir="/scratch/" chk=000194828.chk nprocshared=4 mem=3GB #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 000194828 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 16 16 16 16 14 14 12 12 12 12 12 12 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 23 23 24 24 26 11 12 21 39 22 40 25 6 25 38 41 42 8 9 10 27 11 14 12 15 13 16 17 18 23 25 19 28 20 29 24 30 21 31 22 32 21 33 22 34 26 35 26 36 37 1.3972 1.3909 1.3696 0.9901 1.3689 0.9909 1.2232 1.4185 1.3998 1.0204 1.0312 1.0313 1.5085 1.5083 1.5236 1.1263 1.4003 1.4077 1.4037 1.4054 1.4044 1.4059 1.4002 1.4009 1.405 1.4922 1.3902 1.1008 1.391 1.092 1.3938 1.0916 1.4 1.0834 1.3993 1.0843 1.4086 1.0878 1.4086 1.0874 1.3934 1.0905 1.4014 1.0904 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 11 21 22 6 6 25 5 5 41 8 8 8 9 9 10 7 7 11 7 7 12 7 7 13 1 1 8 1 1 9 10 10 23 8 8 19 9 9 20 10 10 24 11 11 21 12 12 22 14 14 21 15 15 22 2 2 17 3 3 18 13 13 26 16 16 26 4 4 5 23 23 24 1 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 12 39 40 25 38 38 41 42 42 9 10 27 10 27 27 11 14 14 12 15 15 13 16 16 8 17 17 9 18 18 23 25 25 19 28 28 20 29 29 24 30 30 21 31 31 22 32 32 21 33 33 22 34 34 17 19 19 18 20 20 26 35 35 26 36 36 5 13 13 24 37 37 117.4946 112.3373 112.3511 122.7738 112.8704 124.2899 109.3599 109.6269 105.2419 111.932 108.8904 107.5786 110.278 107.8753 110.2458 121.2817 120.7927 117.9245 121.1209 121.0302 117.8469 121.6966 119.4971 118.802 123.2929 113.333 123.3733 123.4743 113.3892 123.136 120.4349 121.0268 118.4978 120.9935 119.0002 120.0062 121.2644 119.2489 119.4858 120.678 119.273 120.0481 116.3873 120.5096 123.1021 116.639 120.3114 123.0486 118.8098 121.618 119.5721 118.6832 121.8312 119.4855 122.1402 115.3629 122.4964 122.277 115.2973 122.4257 120.1546 119.9 119.9412 120.2149 119.9355 119.8492 119.495 125.6731 114.8282 119.7153 120.2048 120.0792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 12 12 11 11 39 39 40 40 25 25 38 38 6 6 38 38 9 9 10 10 27 27 8 8 10 10 27 27 8 8 9 9 27 27 7 7 14 14 7 7 11 11 7 7 15 15 7 7 12 12 7 7 16 16 7 7 13 13 1 1 8 8 1 1 9 9 10 10 25 25 10 10 23 23 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 14 14 33 33 15 15 34 34 13 13 35 35 16 16 36 36 1 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 11 11 12 12 21 21 22 22 6 6 6 6 25 25 25 25 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 23 23 23 23 25 25 25 25 19 19 19 19 20 20 20 20 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 26 26 26 26 26 26 26 26 8 17 9 18 17 19 18 20 41 42 41 42 4 13 4 13 11 14 11 14 11 14 12 15 12 15 12 15 13 16 13 16 13 16 1 17 1 17 19 28 19 28 1 18 1 18 20 29 20 29 23 25 23 25 24 30 24 30 21 31 21 31 22 32 22 32 26 35 26 35 4 5 4 5 21 33 21 33 22 34 22 34 26 36 26 36 2 19 2 19 3 20 3 20 2 17 2 17 3 18 3 18 24 37 24 37 23 37 23 37 -7.8759 171.8171 8.3908 -171.8296 -0.1144 179.6271 0.4122 -179.515 -60.5643 54.3425 122.2735 -122.8197 2.3902 -178.2728 179.2251 -1.4379 10.6367 -169.7571 -111.549 68.0572 128.9742 -51.4196 -10.153 170.3762 111.2362 -68.2347 -128.3139 52.2153 -106.7493 72.4895 130.0698 -50.6914 11.054 -169.7072 -2.096 178.2416 178.2869 -1.3755 -178.4289 1.6449 1.1902 -178.736 1.0797 -178.6787 -179.4331 0.8085 178.8535 -0.8252 -0.6342 179.6871 179.1145 1.4646 -0.1294 -177.7794 -179.2966 0.3501 -0.0356 179.611 -179.1443 0.5071 0.5484 -179.8002 179.8093 0.1611 -0.4102 179.9415 0.231 -179.0121 177.9396 -1.3035 61.0208 -118.2687 -116.6736 64.0368 -0.2292 179.8416 179.6962 -0.2329 0.0926 -179.9245 179.7705 -0.2466 0.1007 179.8668 -179.5433 0.2229 -179.7876 0.4893 0.571 -179.1522 179.9039 -0.1741 -0.4584 179.4636 179.6145 -0.6449 -0.4548 179.2857 -179.7446 0.3283 0.2721 -179.655 -0.1649 -179.8363 179.0778 -0.5936 0.0003 179.6721 -179.7661 -0.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 252 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 15360 LenP2D= 48524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.70D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00220 0.00588 0.00892 0.01338 0.01383 0.01497 0.01513 0.01681 0.01702 0.01736 0.01867 0.02003 0.02015 0.02035 0.02039 0.02054 0.02057 0.02066 0.02085 0.02086 0.02088 0.02089 0.02094 0.02100 0.02103 0.02105 0.02107 0.02114 0.02125 0.02134 0.02135 0.02144 0.02149 0.02700 0.04695 0.05207 0.05436 0.06563 0.07017 0.14572 0.15563 0.15900 0.15977 0.15995 0.15998 0.15999 0.16000 0.16000 0.16000 0.16005 0.16010 0.16014 0.16037 0.16212 0.16335 0.20137 0.21937 0.21994 0.22433 0.22507 0.22538 0.23487 0.23553 0.24095 0.24548 0.24586 0.24719 0.24975 0.24993 0.25098 0.25151 0.25880 0.26050 0.30257 0.30768 0.31372 0.31823 0.33047 0.33565 0.34594 0.34647 0.34766 0.34808 0.34992 0.35080 0.35168 0.35419 0.35545 0.36749 0.38799 0.40928 0.41280 0.41526 0.41590 0.41908 0.42438 0.42800 0.43546 0.43727 0.44168 0.44311 0.44797 0.44824 0.45032 0.45410 0.45478 0.45593 0.45952 0.46348 0.46485 0.46751 0.47651 0.49193 0.49432 0.49695 0.51131 0.54699 0.59345 0.87106 RFO step: Lambda=-6.60502215D-08. 1 2 3 0.00164090 0.00000325 0.00000000 0.00000325 0.00000058 0.00000058 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.68373 2.67307 2.65836 1.86932 2.65648 1.86934 2.40678 2.68424 2.63332 1.92970 1.94755 1.94669 2.89399 2.88849 2.92413 2.08466 2.66903 2.67981 2.67133 2.67783 2.69595 2.67980 2.66505 2.66681 2.69087 2.84768 2.65785 2.07069 2.65764 2.07220 2.66232 2.07062 2.66696 2.07081 2.66600 2.07086 2.67527 2.06595 2.67585 2.06560 2.66116 2.07160 2.67241 2.07024 2.06951 2.05209 1.93597 1.93700 2.14299 2.02049 2.11707 1.92549 1.92510 1.91997 1.93346 1.92542 1.88193 1.93362 1.90354 1.88431 2.11777 2.11616 2.04876 2.12130 2.11851 2.04292 2.14732 2.07185 2.06392 2.13824 2.00773 2.13719 2.13766 2.00955 2.13597 2.09104 2.13124 2.06024 2.12363 2.05884 2.10072 2.13338 2.07016 2.07958 2.12417 2.07418 2.08481 2.06955 2.07865 2.13490 2.07320 2.07605 2.13388 2.08183 2.12259 2.07877 2.07615 2.12726 2.07978 2.13822 2.03978 2.10514 2.14057 2.03796 2.10463 2.11221 2.08488 2.08517 2.09253 2.09361 2.09704 2.10550 2.17618 2.00142 2.08244 2.09705 2.10365 -0.21861 2.91471 0.22834 -2.91387 0.01087 -3.14048 -0.00307 -3.13750 -1.01522 1.10947 2.04924 -2.10926 0.03590 -3.09265 -3.02439 0.13025 0.30684 -2.86948 -1.84071 1.26617 2.38858 -0.78773 -0.29814 2.87673 1.84465 -1.26366 -2.36683 0.80805 -1.93832 1.21873 2.19742 -0.92872 0.11411 -3.01203 -0.06449 3.08598 3.11053 -0.02218 -3.08907 0.05089 0.01913 -3.12410 0.04541 -3.09552 -3.12809 0.01417 3.09700 -0.03184 -0.01274 -3.14158 -3.13384 0.04786 -0.00764 -3.10912 3.13752 0.00242 0.01063 -3.12446 -3.12687 0.00123 0.00646 3.13456 3.13844 0.00768 -0.00377 -3.13453 -0.00078 -3.09587 3.10232 0.00723 0.75223 -2.40302 -2.34994 0.77801 -0.00065 3.13860 -3.14056 -0.00132 0.00099 -3.13859 3.12977 -0.00981 -0.00506 3.13250 3.13000 -0.01563 -3.13863 0.01307 0.01691 -3.11457 3.14032 -0.00870 -0.01248 3.12169 3.13523 -0.01592 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0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00005 -0.00006 -0.00004 -0.00001 -0.00005 -0.00019 -0.00007 -0.00003 -0.00003 0.00002 0.00005 -0.00008 0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00004 0.00004 -0.00004 0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00004 0.00005 0.00001 0.00002 -0.00003 -0.00009 0.00003 0.00006 0.00000 0.00001 -0.00001 -0.00016 -0.00004 0.00010 0.00009 -0.00021 -0.00008 0.00006 0.00005 0.00176 0.00155 0.00030 0.00008 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0.00000 0.00006 0.00006 0.00005 0.00007 -0.00005 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00004 0.00001 0.00003 0.00009 0.00002 0.00007 0.00003 -0.00001 0.00000 0.00009 0.00001 0.00002 0.00018 0.00005 0.00004 -0.00022 -0.00002 -0.00013 -0.00018 0.00007 -0.00004 0.00011 0.00015 0.00000 -0.00020 0.00003 -0.00008 0.00015 -0.00013 -0.00002 0.00012 -0.00011 -0.00001 0.00016 -0.00021 0.00004 0.00008 -0.00004 -0.00004 0.00009 -0.00004 -0.00004 -0.00007 -0.00007 0.00012 0.00003 0.00002 -0.00005 0.00002 -0.00002 -0.00001 0.00001 -0.00007 0.00006 0.00008 -0.00004 -0.00004 0.00008 -0.00005 -0.00004 0.00002 0.00008 -0.00010 0.00003 0.00005 -0.00008 0.00010 -0.00003 -0.00008 0.00008 0.00000 -0.00008 0.00004 -0.00009 0.00004 -0.00004 0.00006 -0.00001 -0.00015 0.00009 0.00005 0.00001 0.00000 -0.00001 0.00145 0.00144 -0.00144 -0.00138 -0.00026 -0.00018 0.00019 0.00014 0.00745 0.00733 0.00224 0.00212 -0.00184 -0.00167 0.00365 0.00382 -0.00151 -0.00141 -0.00143 -0.00133 -0.00142 -0.00132 0.00153 0.00146 0.00165 0.00158 0.00145 0.00138 -0.00071 -0.00036 -0.00081 -0.00046 -0.00067 -0.00033 0.00008 0.00010 -0.00001 0.00001 -0.00014 0.00007 -0.00004 0.00017 -0.00012 -0.00018 -0.00005 -0.00011 0.00020 0.00019 0.00012 0.00012 0.00047 0.00081 0.00012 0.00047 -0.00045 -0.00053 -0.00012 -0.00020 0.00006 0.00010 0.00005 0.00009 -0.00004 -0.00009 0.00002 -0.00003 0.00002 0.00011 -0.00031 -0.00023 -0.00108 -0.00126 -0.00074 -0.00092 0.00001 0.00006 -0.00020 -0.00015 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00008 0.00005 0.00000 0.00000 -0.00007 -0.00003 -0.00011 0.00002 0.00007 0.00006 0.00012 -0.00003 0.00004 -0.00008 -0.00001 -0.00001 -0.00006 -0.00001 -0.00006 -0.00017 -0.00011 -0.00026 -0.00020 0.00018 0.00012 0.00022 0.00016 2.68362 2.67297 2.65827 1.86929 2.65639 1.86930 2.40676 2.68430 2.63358 1.92970 1.94763 1.94672 2.89398 2.88858 2.92423 2.08464 2.66904 2.67987 2.67134 2.67788 2.69595 2.67987 2.66511 2.66687 2.69094 2.84763 2.65782 2.07068 2.65762 2.07222 2.66232 2.07064 2.66695 2.07084 2.66601 2.07090 2.67537 2.06597 2.67592 2.06562 2.66115 2.07160 2.67250 2.07025 2.06953 2.05227 1.93602 1.93704 2.14277 2.02047 2.11694 1.92531 1.92517 1.91993 1.93357 1.92556 1.88193 1.93342 1.90357 1.88424 2.11792 2.11603 2.04874 2.12142 2.11840 2.04291 2.14748 2.07163 2.06397 2.13832 2.00769 2.13715 2.13775 2.00951 2.13593 2.09097 2.13118 2.06036 2.12366 2.05886 2.10067 2.13340 2.07014 2.07957 2.12419 2.07411 2.08487 2.06963 2.07861 2.13486 2.07329 2.07600 2.13385 2.08185 2.12267 2.07866 2.07618 2.12731 2.07970 2.13833 2.03976 2.10506 2.14065 2.03796 2.10455 2.11226 2.08479 2.08521 2.09249 2.09366 2.09702 2.10536 2.17627 2.00147 2.08245 2.09705 2.10363 -0.21716 2.91615 0.22690 -2.91525 0.01062 -3.14066 -0.00287 -3.13736 -1.00776 1.11680 2.05148 -2.10714 0.03406 -3.09432 -3.02074 0.13407 0.30532 -2.87089 -1.84214 1.26484 2.38716 -0.78905 -0.29661 2.87819 1.84630 -1.26208 -2.36538 0.80943 -1.93903 1.21837 2.19661 -0.92918 0.11343 -3.01236 -0.06440 3.08608 3.11052 -0.02218 -3.08920 0.05096 0.01909 -3.12393 0.04529 -3.09570 -3.12814 0.01406 3.09720 -0.03165 -0.01262 -3.14147 -3.13337 0.04867 -0.00751 -3.10865 3.13707 0.00190 0.01052 -3.12466 -3.12680 0.00133 0.00651 3.13465 3.13840 0.00760 -0.00375 -3.13456 -0.00076 -3.09577 3.10200 0.00700 0.75115 -2.40428 -2.35067 0.77709 -0.00063 3.13866 -3.14076 -0.00147 0.00095 -3.13863 3.12973 -0.00985 -0.00509 3.13242 3.13005 -0.01563 -3.13863 0.01300 0.01688 -3.11468 3.14033 -0.00863 -0.01242 3.12180 3.13520 -0.01587 -0.00415 3.12796 -3.13855 0.00999 0.00108 -3.13356 0.00633 -3.12418 3.10132 -0.02919 -0.00346 3.12702 -3.14096 -0.01048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000013 0.009785 0.001641 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.499407e-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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 23 23 24 24 26 11 12 21 39 22 40 25 6 25 38 41 42 8 9 10 27 11 14 12 15 13 16 17 18 23 25 19 28 20 29 24 30 21 31 22 32 21 33 22 34 26 35 26 36 37 1.4202 1.4145 1.4067 0.9892 1.4058 0.9892 1.2736 1.4204 1.3935 1.0212 1.0306 1.0301 1.5314 1.5285 1.5474 1.1032 1.4124 1.4181 1.4136 1.417 1.4266 1.4181 1.4103 1.4112 1.4239 1.5069 1.4065 1.0958 1.4064 1.0966 1.4088 1.0957 1.4113 1.0958 1.4108 1.0959 1.4157 1.0933 1.416 1.0931 1.4082 1.0962 1.4142 1.0955 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 11 21 22 6 6 25 5 5 41 8 8 8 9 9 10 7 7 11 7 7 12 7 7 13 1 1 8 1 1 9 10 10 23 8 8 19 9 9 20 10 10 24 11 11 21 12 12 22 14 14 21 15 15 22 2 2 17 3 3 18 13 13 26 16 16 26 4 4 5 23 23 24 1 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 12 39 40 25 38 38 41 42 42 9 10 27 10 27 27 11 14 14 12 15 15 13 16 16 8 17 17 9 18 18 23 25 25 19 28 28 20 29 29 24 30 30 21 31 31 22 32 32 21 33 33 22 34 34 17 19 19 18 20 20 26 35 35 26 36 36 5 13 13 24 37 37 117.576 110.923 110.9817 122.784 115.7657 121.2991 110.3225 110.3002 110.0064 110.7792 110.3183 107.8265 110.7885 109.065 107.9632 121.3393 121.247 117.3853 121.5416 121.3819 117.0506 123.0321 118.708 118.2541 122.5119 115.0344 122.4519 122.4789 115.1388 122.3822 119.8077 122.1111 118.0428 121.6748 117.963 120.3622 122.2335 118.6113 119.1512 121.7061 118.8419 119.451 118.5765 119.098 122.3208 118.7858 118.9486 122.2625 119.2799 121.6155 119.1045 118.9545 121.8829 119.1624 122.5112 116.871 120.6154 122.6457 116.7665 120.5865 121.0209 119.4546 119.4714 119.8934 119.9547 120.1515 120.6365 124.6858 114.6731 119.3148 120.1522 120.53 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 12 12 11 11 39 39 40 40 25 25 38 38 6 6 38 38 9 9 10 10 27 27 8 8 10 10 27 27 8 8 9 9 27 27 7 7 14 14 7 7 11 11 7 7 15 15 7 7 12 12 7 7 16 16 7 7 13 13 1 1 8 8 1 1 9 9 10 10 25 25 10 10 23 23 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 14 14 33 33 15 15 34 34 13 13 35 35 16 16 36 1 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 11 11 12 12 21 21 22 22 6 6 6 6 25 25 25 25 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 23 23 23 23 25 25 25 25 19 19 19 19 20 20 20 20 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 26 26 26 26 26 26 26 8 17 9 18 17 19 18 20 41 42 41 42 4 13 4 13 11 14 11 14 11 14 12 15 12 15 12 15 13 16 13 16 13 16 1 17 1 17 19 28 19 28 1 18 1 18 20 29 20 29 23 25 23 25 24 30 24 30 21 31 21 31 22 32 22 32 26 35 26 35 4 5 4 5 21 33 21 33 22 34 22 34 26 36 26 36 2 19 2 19 3 20 3 20 2 17 2 17 3 18 3 18 24 37 24 37 23 37 23 -12.5256 167.0007 13.083 -166.9525 0.623 -179.936 -0.1757 -179.7655 -58.1676 63.5679 117.4127 -120.8519 2.0567 -177.196 -173.2845 7.4628 17.5804 -164.4088 -105.4648 72.546 136.8556 -45.1336 -17.0823 164.8247 105.6904 -72.4026 -135.6093 46.2977 -111.0574 69.8281 125.9029 -53.2116 6.5379 -172.5766 -3.6948 176.8138 178.2205 -1.271 -176.9906 2.9157 1.096 -178.9977 2.6018 -177.3601 -179.2263 0.8118 177.4451 -1.8245 -0.73 -179.9995 -179.556 2.7421 -0.4376 -178.1395 179.7665 0.1388 0.6093 -179.0185 -179.1564 0.0704 0.3704 179.5971 179.8195 0.4401 -0.216 -179.5954 -0.045 -177.3805 177.7496 0.4141 43.0994 -137.6827 -134.6414 44.5766 -0.037 179.8283 -179.941 -0.0758 0.0568 -179.8279 179.3225 -0.5622 -0.2896 179.4788 179.3359 -0.8956 -179.8305 0.7489 0.9691 -178.4515 179.9271 -0.4983 -0.7152 178.8595 179.6357 -0.9121 -0.233 179.2192 -179.8255 0.5757 0.0624 -179.5364 0.3727 -178.9962 177.7079 -1.6611 -0.2082 179.1583 -179.9763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22499999999974 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5.649564 2.814776 4.601205 4.737648 0.000000 4.224723 2.404867 8.783274 4.560516 6.669000 7.368980 3.871116 2.466534 4.972092 4.481823 2.806968 5.081337 5.139289 1.406475 6.278091 4.999809 2.455800 6.410172 0.000000 4.223131 8.787396 2.402933 6.197956 6.296615 7.170805 3.872948 4.977684 2.472196 4.494858 5.086298 2.810931 5.370322 6.281408 1.406362 4.746444 6.414265 2.455271 7.406053 0.000000 3.687436 1.406743 8.468143 5.754594 7.768199 8.560304 4.374069 2.843632 5.127814 5.087043 2.425842 4.838304 6.013506 2.435160 6.518254 5.315971 1.411293 6.020774 1.415695 7.456185 0.000000 3.685005 8.468746 1.405750 7.092774 7.460536 8.394058 4.375785 5.131788 2.847965 5.103781 4.842194 2.428839 6.212927 6.520628 2.431265 5.093743 6.022352 1.410786 7.453374 1.415998 7.233179 0.000000 6.288943 8.169935 8.356073 3.597584 2.919365 4.282083 3.909393 4.773968 4.851096 2.466282 5.839023 5.907267 1.423946 4.968047 5.114654 2.805815 6.855407 6.967471 6.114181 6.293950 6.959586 7.122708 0.000000 5.093440 7.523001 7.310365 5.177953 5.072786 6.484433 3.866818 4.457830 4.355119 2.468966 4.976571 4.898503 2.834491 5.064029 4.876042 1.408837 5.921364 5.793217 5.992590 5.771287 6.362068 6.171130 2.435795 0.000000 6.017595 7.643994 8.128923 1.273614 1.393492 2.470429 3.071845 4.007849 4.248007 2.567426 5.366701 5.544693 1.506929 3.983025 4.458525 3.844557 6.422746 6.709411 5.295676 5.823123 6.378929 6.814925 2.513176 4.339828 0.000000 6.219021 8.272521 8.271204 4.827377 4.288962 5.669244 4.405340 5.133248 5.124611 2.859013 5.930177 5.932192 2.465263 5.487009 5.467143 2.443490 6.881814 6.884783 6.494252 6.478445 7.117922 7.115085 1.408226 1.414179 3.821249 0.000000 3.855953 6.221874 6.238602 2.323407 3.646987 4.455281 1.103152 2.143968 2.157519 2.159684 3.344585 3.352904 2.672363 2.749743 2.776252 3.440246 4.551527 4.561661 4.118617 4.143512 4.847584 4.865576 4.089071 4.624227 2.544876 4.887371 0.000000 4.634899 4.579138 8.401993 2.389252 4.538939 5.193289 2.748192 2.160770 4.198816 3.169168 3.406034 4.907608 3.386875 1.095760 5.220597 4.181371 3.918058 6.303195 2.176434 6.548867 3.433754 7.002610 4.500927 5.121367 3.199121 5.258829 2.580521 0.000000 4.636113 8.419027 4.564990 4.256876 4.158873 5.009731 2.759654 4.215747 2.167640 3.177036 4.918960 3.408517 3.624351 5.237718 1.096563 3.955349 6.316148 3.911323 6.564562 2.163963 7.017706 3.423625 4.658811 4.920956 3.792550 5.226744 2.629481 5.168955 0.000000 2.969170 6.210368 5.732121 5.201810 5.758121 7.077451 2.719134 3.056526 2.791681 2.170417 3.133439 2.896648 3.433262 4.101055 3.696576 1.095725 4.184376 3.838251 4.956872 4.480143 4.978853 4.526122 3.901475 2.168742 4.731972 3.433383 3.773484 4.558065 4.185466 0.000000 2.565362 2.765589 7.168664 7.033062 8.776180 9.711447 4.732937 3.451868 4.829960 5.553790 2.166291 3.959192 6.805529 3.917657 6.183707 5.424511 1.095824 4.763420 3.462083 6.752775 2.201434 6.136738 7.735474 6.550241 7.432200 7.632510 5.468272 5.013123 6.972392 4.682200 0.000000 2.562821 7.165666 2.766071 7.759677 8.607636 9.618529 4.733281 4.831509 3.452129 5.567369 3.961569 2.165527 6.920484 6.185883 3.910085 5.297358 4.762094 1.095854 6.747743 3.461424 6.134018 2.200395 7.834187 6.445095 7.671373 7.639949 5.475099 6.961107 5.006621 4.394148 4.534536 0.000000 5.317127 2.600606 9.847085 4.832627 6.999368 7.570046 4.756795 3.462910 5.962733 5.245457 3.900059 6.155498 5.681882 2.187572 7.219322 5.820139 3.437482 7.492087 1.093251 8.397883 2.169105 8.508259 6.570613 6.685288 5.677693 7.028478 4.858502 2.533484 7.409154 5.888804 4.358663 7.835830 0.000000 5.315420 9.852253 2.599166 6.754089 6.547239 7.324836 4.757992 5.968161 3.468174 5.256913 6.160519 3.903859 5.943060 7.222087 2.190103 5.541699 7.496791 3.437254 8.398209 1.093066 8.511737 2.169855 6.777895 6.429667 6.295296 7.005236 4.885457 7.391949 2.518048 5.380800 7.841658 4.358395 9.361559 0.000000 7.323507 8.931304 9.273875 3.794846 2.672740 3.868177 4.793552 5.652370 5.789298 3.456132 6.803192 6.919922 2.182788 5.673358 5.943835 3.901538 7.782009 7.978970 6.796180 7.130248 7.763755 8.058921 1.096245 3.428201 2.697728 2.168844 4.786139 5.041579 5.343756 4.997251 8.704260 8.876527 7.120407 7.518260 0.000000 5.418804 7.873991 7.511492 6.253790 6.140520 7.555609 4.726133 5.176266 5.023827 3.455839 5.451453 5.323438 3.929971 5.833603 5.553066 2.174004 6.280228 6.063020 6.616982 6.267108 6.805940 6.488413 3.431442 1.095524 5.435247 2.180925 5.580321 6.014574 5.724469 2.494644 6.763439 6.577536 7.327519 6.922561 4.336627 0.000000 7.213382 9.108941 9.120083 5.728048 4.961787 6.277934 5.500346 6.187832 6.183967 3.954054 6.943014 6.949274 3.456045 6.473647 6.462206 3.439292 7.828318 7.838814 7.405843 7.400352 8.023651 8.031134 2.175250 2.184649 4.687681 1.095136 5.964394 6.216178 6.191042 4.341619 8.545625 8.560271 7.871314 7.859565 2.497815 2.520788 0.000000 7.497335 9.673849 8.580294 3.237559 1.021155 2.078807 4.638567 5.859052 5.393156 3.836275 7.114528 6.754654 2.604819 6.038900 5.096392 4.774304 8.288161 7.674705 7.365215 6.234115 8.383928 7.438088 2.697422 4.830439 2.112597 3.943121 4.200352 5.304832 4.174208 5.754242 9.232381 8.711404 7.761003 6.384139 2.368114 5.837604 4.495997 0.000000 4.824593 0.989200 9.531212 7.730984 9.748086 10.540819 6.234424 4.722925 6.765532 6.925762 3.929133 6.165856 7.917852 4.418474 8.162336 6.931192 2.532570 7.110897 3.246770 8.921851 1.987794 8.448139 8.771133 7.887397 8.356643 8.762781 6.771481 5.383329 8.787368 6.418596 2.407536 6.931325 3.572603 10.003170 9.595677 8.134216 9.592613 10.344896 0.000000 4.824339 9.530871 0.989211 9.050067 9.435054 10.366233 6.237121 6.769588 4.727329 6.947648 6.170868 3.932657 8.119436 8.164865 4.414465 6.723378 7.112646 2.534813 8.918151 3.245864 8.447804 1.987593 8.947045 7.702963 8.790736 8.772086 6.786206 8.772928 5.371505 5.982613 6.934700 2.409983 9.998168 3.571546 9.912477 7.808917 9.614493 9.370255 9.320597 0.000000 7.998871 9.624255 9.190927 2.776427 2.024009 1.030597 5.098864 6.094613 5.919075 5.079511 7.435522 7.297661 4.144739 6.002064 5.645458 6.400722 8.498168 8.258068 7.250125 6.810451 8.405861 8.036129 4.900223 6.911084 2.743680 6.266472 4.156869 5.114055 4.694181 7.203514 9.501578 9.295477 7.486775 6.945592 4.663161 7.994046 6.981865 2.745276 10.376577 9.988732 0.000000 8.645050 9.659843 10.390258 2.864717 2.023403 1.030143 5.692000 6.495220 6.783629 5.341469 7.900509 8.131873 4.135338 6.129258 6.732911 6.567195 8.832426 9.230591 7.259061 7.998648 8.538748 9.161232 4.544020 6.830624 2.776902 5.947206 4.890617 5.108171 5.840394 7.498399 9.891259 10.233037 7.312732 8.229756 4.016914 7.900726 6.501296 2.761617 10.489891 11.145280 1.688125 0.000000 0.2069650 0.1777952 0.1211285 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= 281 281 282 282 282 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 15230 LenP2D= 47941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.94D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 281 281 282 282 282 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1180.18238233052 -1180.16012429750 0.022258033029 -1180.45211836157 -0.291994064078 -1180.50774584336 -0.055627481786 -1180.59317389349 -0.085428050127 -1180.59752556528 -0.004351671794 -1180.59874035722 -0.001214791945 -1180.59890126823 -0.000160911008 -1180.59892558491 -0.000024316681 -1180.59890650339 0.000019081523 -1180.59891824555 -0.000011742164 -1180.59891194829 0.000006297268 -1180.59891938427 -0.000007435985 -1180.59891960702 -0.000000222743 -1180.59891960999 -0.000000002980 -1180.59891961020 -0.000000000210 -1180.59891961028 -0.000000000072 -1180.59891961023 0.000000000044 -1180.59891961 18 1.176156732767e+03 -7.262079807896e+03 2.652242377854e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277930 IEndB= 277930 NGot= 402653184 MDV= 402477451 LenX= 402477451 LenY= 402391746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.29737071e-02 5.65946978e-01 8.37705699e-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 35 36 37 38 39 40 41 42 8 8 8 8 7 7 6 6 6 6 6 6 6 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 1 0.005053709 0.001026598 0.003356888 0.025418591 -0.018115076 0.000466512 0.009055444 0.029262009 0.006555564 0.037087248 -0.038349198 -0.042286485 -0.006090052 0.003570517 0.006654093 0.004101973 -0.005877686 -0.009500147 -0.008209047 0.000881599 -0.014164941 0.002589742 0.001382502 -0.003657766 0.004173795 -0.001914438 -0.002416409 0.002149509 0.001408312 -0.003869170 0.006595318 -0.001542154 0.002191737 0.002610678 0.005537005 0.002488444 -0.004851713 -0.001654498 -0.003602937 -0.010227551 -0.004108775 -0.003205680 -0.003962263 -0.001892705 -0.001828413 0.006768486 0.002837713 -0.000389729 -0.008972217 -0.006336515 -0.003657895 -0.010523441 0.000249415 -0.002798053 0.000378614 -0.001773084 -0.000782489 -0.002615709 0.002067443 -0.000546730 -0.004580324 0.001880809 -0.000170754 -0.002347874 -0.004728178 -0.000860628 -0.008599489 -0.002248505 -0.002352482 0.002201414 0.000908244 0.010735411 -0.039976208 0.036106442 0.027415414 -0.005666984 -0.003270926 0.009247392 0.002061929 -0.000972780 0.011990128 0.003098205 0.002377419 0.001301271 -0.002532128 -0.001397613 -0.000720100 0.001701926 0.002019111 0.000652532 0.006268577 0.003161164 0.002234708 0.006536349 0.000982229 0.001809999 0.001170410 -0.003294471 -0.000772299 -0.001402739 0.003567935 0.000074624 -0.003087998 -0.001814823 -0.001217546 0.000835469 0.000396972 0.003506269 -0.002799682 -0.001718853 0.003081363 0.004140009 -0.000201281 0.004919566 -0.001373978 -0.000816388 -0.000553737 -0.002302635 -0.000226514 -0.000651255 0.000802316 0.006089401 -0.001132733 -0.004677679 -0.003458375 0.002456463 0.042286485 0.009896617 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1180.61350193341 -1180.61349547927 0.000006454148 -1180.61349692841 -0.000001449139 -1180.61372800368 -0.000231075279 -1180.61373371269 -0.000005709006 -1180.61372814202 0.000005570675 -1180.61373569840 -0.000007556389 -1180.61373589982 -0.000000201413 -1180.61373590306 -0.000000003244 -1180.61373590348 -0.000000000415 -1180.61373590346 0.000000000017 -1180.61373590352 -0.000000000058 -1180.61373590 12 1.174972845831e+03 -7.195531420294e+03 2.619703218068e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277930 IEndB= 277930 NGot= 402653184 MDV= 402477451 LenX= 402477451 LenY= 402391746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13229 0.85937 0.94171 0.91559 1.19179 1.00747 1.24544 0.36176 0.20101 0.43574 1.13231 0.85944 0.94886 0.89939 1.00574 1.17444 1.27309 0.23317 0.42132 0.48648 1.13231 0.85944 0.94881 0.89921 1.11062 1.07125 1.27196 0.31424 0.33967 0.48587 1.13251 0.85919 0.96901 0.87507 1.18663 1.03572 1.15517 0.37658 0.36971 0.32130 1.15919 0.83118 0.82743 0.70824 0.98837 1.16360 0.92965 0.17772 0.42420 0.17995 1.15942 0.83104 0.85116 0.77094 1.19185 1.00956 0.82872 0.50638 0.23289 0.12016 1.17421 0.81386 0.70970 0.76143 0.87750 0.86129 0.92569 0.08979 0.05962 0.24908 1.17429 0.81393 0.74303 0.39401 0.87227 0.90295 0.84092 -0.18346 -0.06834 0.14506 1.17428 0.81392 0.74115 0.40649 0.88516 0.90211 0.83055 -0.18704 -0.12217 0.17459 1.17445 0.81371 0.75476 0.44288 0.86747 0.77876 0.91298 -0.14044 0.13289 -0.18150 1.17442 0.81376 0.76649 0.37500 0.95504 0.76063 0.82333 -0.01881 0.03930 0.17245 1.17441 0.81377 0.76666 0.37496 0.84740 0.85300 0.84012 0.07539 -0.06982 0.17406 1.17432 0.81384 0.74679 0.51206 0.90196 0.82357 0.88795 -0.05460 0.15738 -0.04346 1.17438 0.81398 0.75285 0.58127 0.94010 0.88777 0.78616 0.16136 0.05420 0.21618 1.17438 0.81401 0.75108 0.56200 0.91294 0.91601 0.78530 0.19155 0.03221 0.23739 1.17437 0.81394 0.75279 0.56809 0.91042 0.79056 0.91726 0.19385 0.21825 0.03301 1.17423 0.81411 0.73654 0.56403 0.91399 0.89380 0.85653 0.23992 0.10891 0.25723 1.17424 0.81410 0.73655 0.56621 0.91470 0.89732 0.85144 0.17054 0.15823 0.27603 1.17432 0.81411 0.74592 0.55356 0.88653 0.92705 0.82259 0.06141 0.17623 0.22732 1.17432 0.81413 0.74585 0.55246 0.89021 0.93299 0.81376 0.12014 0.11752 0.22560 1.17448 0.81402 0.77516 0.33064 0.82638 0.85807 0.83927 -0.05228 -0.01454 0.13316 1.17447 0.81402 0.77500 0.33175 0.93389 0.77004 0.82054 -0.07791 -0.00507 0.15160 1.17439 0.81401 0.75196 0.55288 0.89839 0.79437 0.91898 0.20297 0.23052 0.03685 1.17442 0.81410 0.75698 0.53257 0.88560 0.77360 0.94359 0.02590 0.18823 0.14108 1.17454 0.81385 0.78669 0.30545 0.83229 0.74785 0.90454 0.03870 0.16524 0.13936 1.17440 0.81414 0.75398 0.54449 0.89508 0.78759 0.92562 0.08408 0.21039 0.06532 0.51018 0.19861 0.50840 0.19543 0.51605 0.25019 0.51543 0.23507 0.50949 0.24076 0.50915 0.23883 0.51105 0.23824 0.51108 0.23736 0.51577 0.23069 0.51537 0.25266 0.51537 0.25081 0.49109 0.17079 0.48526 0.16104 0.48466 0.15934 0.49642 0.19589 0.49704 0.19701 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N N C C C C C C C 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 H -0.292152 -0.434233 -0.433376 -0.280893 -0.389525 -0.502125 -0.522165 0.365338 0.380955 0.444051 0.138393 0.150054 0.080203 -0.368249 -0.376865 -0.372544 -0.559273 -0.559357 -0.389044 -0.386972 0.315659 0.311672 -0.375312 -0.236071 0.091480 -0.255110 0.291204 0.296173 0.233763 0.249499 0.249752 0.252022 0.250710 0.251561 0.253545 0.231968 0.233823 0.338117 0.353696 0.355995 0.307683 0.305949 0.00000 -2.80965727e-01 3.97458909e-01 1.00031641e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7141 1.0102 2.5426 2.8276 -122.8032 -156.5844 -144.6136 13.0964 7.0145 -0.3732 18.5305 -15.2506 -3.2799 13.0964 7.0145 -0.3732 94.1228 -21.6558 8.3120 15.0794 -9.9129 45.8469 -26.2806 -15.8960 13.3307 12.3585 -5048.2318 -5172.9760 -1529.8708 -103.7503 -121.7618 254.3332 -151.5778 -89.5355 -297.7084 -1517.9143 -1194.2437 -1086.7175 -105.6909 142.4463 34.5689 0 -1180.6137359 6.307E-9 2.61E-5 13.7769753,-11.3384663,-2.438509,9.7368397,5.2151228,-0.2774792 C01 [X(C20H16N2O4)] -0.2809657 0.3974589 1.0003164 @ -0.000018855 -0.000006578 -0.000033003 -0.000016636 0.000021361 0.000009140 0.000004564 -0.000026845 -0.000000482 -0.000008821 -0.000006999 -0.000028733 -0.000080432 -0.000033191 0.000077518 -0.000057858 0.000005996 -0.000026473 0.000022621 -0.000014315 -0.000034836 -0.000000209 0.000019076 -0.000000764 0.000007008 0.000008157 0.000009585 -0.000041660 -0.000019816 -0.000023304 0.000012330 0.000043806 0.000022888 0.000034044 -0.000019309 0.000017657 -0.000034606 -0.000007119 -0.000025674 -0.000006050 -0.000023170 -0.000001874 -0.000012245 0.000014063 -0.000000190 0.000013758 0.000009205 0.000017740 -0.000027238 -0.000013127 -0.000011772 -0.000027405 -0.000011705 -0.000012378 -0.000054228 0.000014258 -0.000015238 -0.000024600 -0.000035444 -0.000016899 0.000092987 -0.000027683 0.000012537 0.000036387 0.000080786 0.000022895 -0.000009569 -0.000000008 0.000038482 0.000029138 0.000014556 0.000017721 0.000124000 0.000018995 0.000022662 -0.000021725 -0.000011591 -0.000004990 0.000000243 -0.000003280 0.000014710 0.000005212 -0.000002142 0.000000915 -0.000007387 -0.000002618 -0.000000394 0.000008947 0.000001073 -0.000003186 0.000013383 0.000007641 0.000005547 0.000012797 0.000004908 0.000003518 0.000012067 -0.000010303 -0.000000741 -0.000002866 0.000013483 0.000000360 0.000002542 -0.000006928 -0.000004720 0.000001483 -0.000003257 0.000008255 -0.000003288 0.000000720 0.000009800 0.000013095 0.000023274 -0.000014362 -0.000009670 -0.000004023 -0.000014748 -0.000018093 0.000001311 -0.000012741 0.000026974 0.000014054 -0.000025613 0.000009862 -0.000027274 0.000001187 332.22499999999974 AuxInfo=1/0/N:24,26,16,23,19,20,14,15,17,18,21,22,10,13,8,9,11,12,7,25,6,5,2,3,4,1/E:(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,25.1/rA:42OOOO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s7;s1s8;s1s9;s10;s8;s9;s10;s11;s12;s14;s15;s2s17s19;s3s18s20;s13;s16;s4s5s13;s23s24;s7;s14;s15;s16;s17;s18;s19;s20;s23;s24;s26;s5;s2;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000194828 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.22499999999974 0 1 AuxInfo=1/0/N:24,26,16,23,19,20,14,15,17,18,21,22,10,13,8,9,11,12,7,25,6,5,2,3,4,1/E:(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,25.1/rA:42OOOO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s7;s1s8;s1s9;s10;s8;s9;s10;s11;s12;s14;s15;s2s17s19;s3s18s20;s13;s16;s4s5s13;s23s24;s7;s14;s15;s16;s17;s18;s19;s20;s23;s24;s26;s5;s2;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31228.inp" -scrdir="/scratch/" chk=000194828-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 000194828 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 16 16 16 16 14 14 12 12 12 12 12 12 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000179 0.000045 0.037163 0.012482 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.712112e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2220.2416362504 292 688 292 91 91 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22499999999974 AuxInfo=1/0/N:24,26,16,23,19,20,14,15,17,18,21,22,10,13,8,9,11,12,7,25,6,5,2,3,4,1/E:(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,25.1/rA:42OOOO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s7;s1s8;s1s9;s10;s8;s9;s10;s11;s12;s14;s15;s2s17s19;s3s18s20;s13;s16;s4s5s13;s23s24;s7;s14;s15;s16;s17;s18;s19;s20;s23;s24;s26;s5;s2;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.858393 0.000000 4.856098 9.641271 0.000000 5.915449 6.957324 8.443331 0.000000 7.203696 9.030352 8.676348 2.317913 0.000000 8.232520 9.768990 9.572695 2.813661 1.420439 0.000000 2.975342 5.779189 5.779930 3.081494 4.247708 5.264556 0.000000 2.483523 4.249093 6.509149 3.656799 5.341700 6.265983 1.531431 0.000000 2.479251 6.506194 4.252421 4.399153 5.184726 6.186665 1.528524 2.518446 0.000000 3.891887 6.434245 6.452154 3.106342 3.664940 4.940886 1.547382 2.526929 2.531738 0.000000 1.420169 3.735795 6.112415 5.066218 6.674807 7.637053 2.567114 1.412388 2.845554 3.514696 0.000000 1.414526 6.108735 3.738140 5.606668 6.557544 7.575935 2.568133 2.847318 1.413608 3.524704 2.424392 0.000000 5.286051 7.305298 7.524436 2.465222 2.442502 3.789627 2.614651 3.590097 3.701355 1.426636 4.776392 4.863208 0.000000 3.745895 3.696314 7.900447 3.323213 5.362782 6.125627 2.570863 1.418094 3.839550 3.222507 2.418343 4.255384 3.856739 0.000000 3.737285 7.899370 3.692042 4.806219 5.048191 5.967354 2.569091 3.840797 1.417044 3.228911 4.253400 2.414180 4.062904 5.057665 0.000000 3.787860 6.579333 6.342365 4.469425 4.812204 6.171196 2.552145 3.161795 3.023083 1.418090 3.676037 3.571713 2.441653 3.984973 3.757971 0.000000 2.387640 2.470781 7.196654 5.976417 7.784136 8.689832 3.876916 2.474141 4.247938 4.705735 1.410281 3.669515 5.876717 2.822394 5.647397 4.758560 0.000000 2.385047 7.195336 2.471054 6.852501 7.584191 8.581545 3.877376 4.250382 2.475203 4.719621 3.672453 1.411217 6.012747 5.649564 2.814775 4.601206 4.737649 0.000000 4.224723 2.404867 8.783274 4.560516 6.669000 7.368979 3.871116 2.466534 4.972091 4.481823 2.806968 5.081337 5.139289 1.406476 6.278090 4.999809 2.455799 6.410172 0.000000 4.223131 8.787396 2.402933 6.197956 6.296615 7.170804 3.872948 4.977684 2.472197 4.494859 5.086299 2.810932 5.370322 6.281408 1.406363 4.746444 6.414265 2.455271 7.406054 0.000000 3.687437 1.406743 8.468143 5.754594 7.768199 8.560304 4.374069 2.843633 5.127814 5.087044 2.425842 4.838305 6.013506 2.435160 6.518254 5.315972 1.411293 6.020775 1.415694 7.456186 0.000000 3.685005 8.468746 1.405751 7.092774 7.460535 8.394058 4.375784 5.131788 2.847965 5.103781 4.842194 2.428839 6.212927 6.520627 2.431265 5.093743 6.022351 1.410786 7.453373 1.415999 7.233179 0.000000 6.288942 8.169935 8.356072 3.597584 2.919365 4.282083 3.909393 4.773968 4.851096 2.466282 5.839023 5.907267 1.423946 4.968047 5.114654 2.805815 6.855406 6.967471 6.114181 6.293950 6.959586 7.122708 0.000000 5.093440 7.523001 7.310364 5.177954 5.072787 6.484433 3.866818 4.457831 4.355120 2.468966 4.976572 4.898503 2.834491 5.064029 4.876042 1.408837 5.921364 5.793217 5.992591 5.771287 6.362069 6.171130 2.435796 0.000000 6.017594 7.643995 8.128922 1.273614 1.393492 2.470429 3.071845 4.007849 4.248006 2.567426 5.366701 5.544693 1.506929 3.983025 4.458525 3.844557 6.422746 6.709411 5.295676 5.823123 6.378930 6.814924 2.513176 4.339829 0.000000 6.219021 8.272521 8.271204 4.827378 4.288963 5.669244 4.405341 5.133249 5.124611 2.859013 5.930177 5.932192 2.465264 5.487010 5.467143 2.443490 6.881814 6.884784 6.494252 6.478446 7.117923 7.115085 1.408227 1.414180 3.821250 0.000000 3.855953 6.221874 6.238602 2.323407 3.646987 4.455281 1.103152 2.143967 2.157518 2.159684 3.344585 3.352905 2.672362 2.749743 2.776252 3.440245 4.551526 4.561661 4.118616 4.143513 4.847584 4.865576 4.089071 4.624227 2.544876 4.887371 0.000000 4.634898 4.579138 8.401993 2.389252 4.538939 5.193289 2.748192 2.160770 4.198815 3.169168 3.406034 4.907608 3.386875 1.095761 5.220597 4.181371 3.918058 6.303195 2.176435 6.548866 3.433754 7.002609 4.500927 5.121367 3.199121 5.258829 2.580520 0.000000 4.636113 8.419027 4.564990 4.256876 4.158873 5.009731 2.759654 4.215747 2.167640 3.177036 4.918961 3.408517 3.624351 5.237718 1.096563 3.955349 6.316148 3.911322 6.564562 2.163962 7.017707 3.423624 4.658811 4.920956 3.792551 5.226744 2.629482 5.168955 0.000000 2.969170 6.210369 5.732121 5.201811 5.758121 7.077451 2.719134 3.056527 2.791682 2.170418 3.133440 2.896648 3.433262 4.101056 3.696576 1.095725 4.184377 3.838251 4.956873 4.480144 4.978854 4.526122 3.901475 2.168742 4.731973 3.433383 3.773484 4.558065 4.185467 0.000000 2.565362 2.765588 7.168664 7.033062 8.776180 9.711446 4.732937 3.451868 4.829960 5.553790 2.166290 3.959191 6.805529 3.917657 6.183706 5.424511 1.095824 4.763420 3.462083 6.752775 2.201434 6.136737 7.735474 6.550241 7.432200 7.632510 5.468271 5.013123 6.972392 4.682200 0.000000 2.562821 7.165665 2.766071 7.759677 8.607636 9.618528 4.733281 4.831509 3.452130 5.567369 3.961569 2.165527 6.920484 6.185883 3.910084 5.297358 4.762094 1.095854 6.747743 3.461424 6.134018 2.200395 7.834187 6.445095 7.671373 7.639949 5.475100 6.961107 5.006621 4.394148 4.534535 0.000000 5.317127 2.600606 9.847085 4.832627 6.999368 7.570046 4.756796 3.462911 5.962733 5.245457 3.900060 6.155499 5.681882 2.187573 7.219321 5.820139 3.437483 7.492088 1.093252 8.397884 2.169105 8.508259 6.570613 6.685289 5.677694 7.028479 4.858502 2.533485 7.409154 5.888805 4.358663 7.835831 0.000000 5.315420 9.852253 2.599166 6.754089 6.547238 7.324835 4.757992 5.968161 3.468174 5.256913 6.160519 3.903858 5.943059 7.222087 2.190103 5.541698 7.496790 3.437253 8.398209 1.093066 8.511737 2.169855 6.777895 6.429667 6.295296 7.005236 4.885457 7.391949 2.518047 5.380800 7.841657 4.358395 9.361559 0.000000 7.323507 8.931304 9.273875 3.794846 2.672741 3.868178 4.793553 5.652370 5.789298 3.456132 6.803192 6.919922 2.182788 5.673358 5.943835 3.901538 7.782009 7.978970 6.796181 7.130248 7.763756 8.058921 1.096246 3.428202 2.697728 2.168844 4.786139 5.041579 5.343756 4.997251 8.704260 8.876527 7.120407 7.518260 0.000000 5.418803 7.873991 7.511491 6.253790 6.140519 7.555608 4.726133 5.176266 5.023826 3.455839 5.451452 5.323437 3.929970 5.833603 5.553066 2.174004 6.280228 6.063021 6.616982 6.267108 6.805941 6.488413 3.431441 1.095523 5.435247 2.180924 5.580320 6.014574 5.724468 2.494643 6.763439 6.577536 7.327520 6.922560 4.336627 0.000000 7.213381 9.108941 9.120082 5.728048 4.961787 6.277934 5.500345 6.187832 6.183966 3.954054 6.943014 6.949274 3.456045 6.473647 6.462206 3.439291 7.828318 7.838814 7.405843 7.400352 8.023652 8.031134 2.175250 2.184648 4.687681 1.095135 5.964393 6.216179 6.191043 4.341618 8.545624 8.560270 7.871314 7.859565 2.497816 2.520787 0.000000 7.497335 9.673849 8.580293 3.237558 1.021155 2.078807 4.638566 5.859051 5.393155 3.836274 7.114527 6.754654 2.604819 6.038900 5.096391 4.774303 8.288161 7.674705 7.365215 6.234114 8.383928 7.438087 2.697422 4.830439 2.112596 3.943121 4.200352 5.304831 4.174208 5.754241 9.232381 8.711404 7.761003 6.384139 2.368115 5.837603 4.495997 0.000000 4.824593 0.989200 9.531211 7.730984 9.748086 10.540818 6.234424 4.722925 6.765531 6.925762 3.929132 6.165856 7.917852 4.418474 8.162335 6.931192 2.532569 7.110897 3.246770 8.921851 1.987794 8.448138 8.771133 7.887398 8.356643 8.762781 6.771481 5.383329 8.787368 6.418597 2.407536 6.931325 3.572603 10.003170 9.595677 8.134216 9.592612 10.344895 0.000000 4.824339 9.530871 0.989212 9.050067 9.435055 10.366233 6.237121 6.769588 4.727330 6.947649 6.170868 3.932657 8.119436 8.164865 4.414465 6.723378 7.112646 2.534814 8.918152 3.245865 8.447805 1.987594 8.947045 7.702963 8.790736 8.772087 6.786207 8.772928 5.371505 5.982613 6.934700 2.409983 9.998169 3.571547 9.912478 7.808917 9.614493 9.370255 9.320597 0.000000 7.998871 9.624255 9.190927 2.776427 2.024009 1.030596 5.098864 6.094613 5.919075 5.079510 7.435522 7.297662 4.144740 6.002065 5.645458 6.400722 8.498168 8.258068 7.250126 6.810451 8.405861 8.036129 4.900223 6.911084 2.743680 6.266472 4.156869 5.114055 4.694181 7.203515 9.501578 9.295478 7.486776 6.945592 4.663162 7.994046 6.981866 2.745276 10.376577 9.988733 0.000000 8.645049 9.659843 10.390258 2.864717 2.023402 1.030142 5.692000 6.495220 6.783628 5.341468 7.900509 8.131873 4.135338 6.129258 6.732911 6.567194 8.832426 9.230591 7.259061 7.998647 8.538748 9.161232 4.544020 6.830624 2.776901 5.947206 4.890617 5.108171 5.840395 7.498399 9.891258 10.233037 7.312732 8.229756 4.016914 7.900725 6.501297 2.761617 10.489891 11.145280 1.688125 0.000000 C20H16N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22499999999974 AuxInfo=1/0/N:24,26,16,23,19,20,14,15,17,18,21,22,10,13,8,9,11,12,7,25,6,5,2,3,4,1/E:(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,25.1/rA:42OOOO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s7;s1s8;s1s9;s10;s8;s9;s10;s11;s12;s14;s15;s2s17s19;s3s18s20;s13;s16;s4s5s13;s23s24;s7;s14;s15;s16;s17;s18;s19;s20;s23;s24;s26;s5;s2;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2069650 0.1777952 0.1211285 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= 17766 NPrTT= 92400 LenC2= 15230 LenP2D= 47941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.94D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 281 281 282 282 282 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1180.20967635423 -1180.12210007342 0.087576280816 -1180.45451902397 -0.332418950550 -1180.50639903816 -0.051880014190 -1180.60456735357 -0.098168315408 -1180.61149789087 -0.006930537307 -1180.61348765934 -0.001989768468 -1180.61370050745 -0.000212848111 -1180.61374543153 -0.000044924079 -1180.61367957595 0.000065855578 -1180.61367877875 0.000000797203 -1180.61368045841 -0.000001679663 -1180.61368079196 -0.000000333544 -1180.61368089275 -0.000000100798 -1180.61368089980 -0.000000007048 -1180.61368090016 -0.000000000357 -1180.61368090027 -0.000000000109 -1180.61368090028 -0.000000000011 -1180.61368090 18 1.174973168483e+03 -7.195531851132e+03 2.619703365498e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855173. IVT= 278410 IEndB= 278410 NGot= 939524096 MDV= 24245656 LenX= 24245656 LenY= 24159951 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= 42778 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589249. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 5.83D+02 9.73D+00. AX will form 126 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 1.54D+02 2.14D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 5.66D-01 7.07D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 4.62D-04 1.48D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 108 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 8.83D-08 2.23D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 20 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 1.18D-11 3.72D-07. 3 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 4.03D-15 4.72D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 635 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.109 -2.250 274.614 -15.479 -2.876 183.062 549.314 -10.836 504.050 -59.286 -16.510 341.946 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5683.300S Wed Nov 8 23:10:06 2017 -18.80995 -18.79685 -18.79111 -18.74768 -14.06103 -14.02887 -10.01404 -9.97474 -9.97303 -9.96837 -9.96810 -9.93213 -9.93159 -9.92403 -9.92304 -9.91874 -9.91838 -9.91699 -9.91318 -9.91302 -9.91260 -9.91144 -9.90723 -9.90495 -9.89891 -9.89626 -0.99301 -0.97443 -0.96840 -0.96628 -0.90014 -0.80100 -0.78712 -0.77928 -0.75043 -0.73365 -0.69873 -0.69102 -0.68302 -0.67522 -0.66659 -0.61758 -0.58690 -0.58179 -0.57860 -0.56065 -0.55116 -0.54037 -0.51638 -0.51085 -0.49413 -0.48278 -0.47198 -0.46770 -0.45867 -0.43883 -0.43833 -0.43346 -0.42595 -0.41861 -0.40345 -0.39941 -0.39796 -0.38704 -0.37751 -0.36954 -0.36561 -0.36039 -0.35833 -0.35439 -0.34771 -0.34237 -0.33679 -0.32876 -0.32460 -0.31660 -0.31633 -0.31238 -0.30110 -0.29465 -0.28441 -0.26449 -0.24275 -0.23844 -0.23696 -0.23105 -0.22373 -0.21604 -0.20618 -0.19629 -0.18254 -0.07452 -0.05477 -0.04411 -0.03644 -0.02534 -0.01140 -0.00965 0.02797 0.03272 0.04580 0.05728 0.06343 0.07806 0.08939 0.09141 0.09956 0.10624 0.11291 0.11622 0.12583 0.12913 0.13353 0.13537 0.14112 0.14566 0.15072 0.15629 0.16489 0.16544 0.17453 0.18143 0.18546 0.19281 0.20171 0.20501 0.21102 0.21436 0.23205 0.23592 0.23940 0.24841 0.24974 0.25959 0.26175 0.26693 0.26918 0.27590 0.28813 0.29153 0.29705 0.30270 0.30495 0.31725 0.31821 0.32347 0.32957 0.33119 0.33837 0.34359 0.34872 0.35213 0.35792 0.36027 0.36446 0.36784 0.36963 0.37598 0.38066 0.38521 0.38914 0.39074 0.39462 0.39825 0.40524 0.40888 0.41299 0.41484 0.41836 0.42928 0.43187 0.43319 0.43833 0.44320 0.45799 0.46539 0.46857 0.48170 0.48418 0.49560 0.49783 0.50472 0.50747 0.50911 0.51581 0.52464 0.53079 0.54698 0.55371 0.55710 0.57290 0.57631 0.59402 0.59795 0.60518 0.60992 0.62010 0.62708 0.63625 0.63930 0.65366 0.66189 0.67514 0.68085 0.68858 0.69191 0.69940 0.70075 0.72295 0.73981 0.75045 0.75306 0.77371 0.78542 0.80487 0.81896 0.82973 0.84824 0.86214 0.86460 0.87345 0.88680 0.89230 0.89646 0.91334 0.92430 0.92774 0.93356 0.94347 0.95131 0.95694 0.95848 0.96668 0.98457 0.99089 1.01229 1.02229 1.03182 1.03569 1.04728 1.06524 1.07472 1.10116 1.11683 1.12926 1.13905 1.16646 1.19623 1.20157 1.22088 1.23834 1.25839 1.27835 1.30072 1.31506 1.35422 1.38448 1.40018 1.44250 1.46356 1.48124 1.52528 1.71688 1.72603 1.73105 1.82312 22.25270 22.36145 22.38559 22.51040 22.53055 22.54113 22.57260 22.57639 22.59614 22.59624 22.64810 22.66813 22.67642 22.69390 22.70981 22.71502 22.75824 22.77690 22.79244 22.81791 31.39267 31.45472 41.51316 41.52129 41.55763 41.57216 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N N C C C C C C C 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 H -0.292129 -0.434233 -0.433344 -0.280828 -0.389538 -0.502088 -0.522231 0.365436 0.381078 0.444281 0.138188 0.150131 0.080489 -0.368171 -0.377085 -0.372789 -0.559114 -0.559179 -0.389071 -0.387009 0.315617 0.311489 -0.375456 -0.236052 0.091305 -0.255163 0.291197 0.296173 0.233791 0.249544 0.249696 0.251991 0.250693 0.251582 0.253552 0.231951 0.233835 0.338137 0.353708 0.356004 0.307680 0.305930 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N N C C C C C C C C C C C C C C C C C C C C -0.292129 -0.080525 -0.077340 -0.280828 -0.051401 0.111523 -0.231034 0.365436 0.381078 0.444281 0.138188 0.150131 0.080489 -0.071997 -0.143294 -0.123244 -0.309418 -0.307188 -0.138377 -0.135427 0.315617 0.311489 -0.121904 -0.004101 0.091305 -0.021328 0.00000 -4.19356071e-02 -6.06383065e-01 9.31560864e-01 2.85109488e+02 -2.24983333e+00 2.74613731e+02 -1.54790546e+01 -2.87558845e+00 1.83062490e+02 -8.6392 -5.9887 -0.0003 0.0001 0.0003 3.3003 25.8317 28.5296 39.5506 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7649 28.4747 39.5221 50.5404 63.4985 89.9449 102.3449 107.9575 118.5408 157.4574 161.8595 184.4271 199.3797 206.3998 262.5518 273.8545 294.7984 300.3433 312.7542 334.3143 350.4346 353.4981 355.8282 365.9280 389.9765 410.5531 449.0055 454.3969 460.3663 467.5843 524.5444 555.6954 565.3066 585.2300 587.8790 589.1957 606.5662 619.3678 637.9395 662.1139 703.5170 712.2372 715.2473 734.0620 739.6925 760.6472 767.0017 785.4033 798.2281 818.6736 828.5785 833.0034 835.2065 844.6381 851.4533 868.7811 890.9388 924.0106 947.9810 960.1421 974.5339 986.8268 994.6026 1037.7789 1048.5839 1084.3510 1091.5310 1107.9445 1130.3967 1130.6741 1157.5447 1168.7697 1175.1028 1179.7122 1190.0818 1196.3341 1200.7717 1214.5843 1244.0810 1256.4058 1280.0888 1283.2663 1288.9011 1301.4026 1310.1094 1313.3791 1378.2463 1395.9011 1398.9109 1426.9823 1428.0911 1434.4705 1439.2851 1476.7828 1493.5055 1504.3883 1571.2519 1584.8373 1588.9619 1607.1610 1610.0256 1624.1991 1643.8008 1679.3295 3041.1208 3125.1360 3126.6842 3132.6178 3140.4408 3141.4683 3142.6087 3146.9013 3165.4336 3176.6852 3178.5661 3390.9635 3506.2224 3550.2188 3582.6634 3583.9105 5.7704 5.3949 6.2400 6.9032 7.0017 4.3763 4.5666 4.6227 1.4890 3.6607 4.9294 4.3305 4.1399 5.7008 7.0557 4.8106 5.6604 4.9400 6.4747 6.6734 1.5869 1.8097 1.3020 5.7498 4.3617 4.4940 2.9358 4.4489 3.7149 3.8788 4.8837 4.1121 6.0221 1.2041 8.7862 6.6609 4.2314 6.0349 4.5792 5.0154 3.6914 3.4344 4.9277 5.4226 6.1691 2.0786 1.7528 2.1618 1.9584 1.5230 2.3581 1.7354 3.5464 2.0545 2.1488 6.5009 1.7420 5.1834 1.3631 1.4052 3.3308 1.3141 1.3445 4.7100 2.4063 2.4707 2.0390 2.3290 1.7967 1.5713 1.2207 1.4959 1.8731 1.1961 2.5761 1.9396 2.6013 1.3678 1.5234 2.4096 2.0628 1.1989 5.1463 1.9360 1.4450 1.4683 5.7731 6.1962 6.3378 3.3855 2.1003 1.7670 3.9968 2.4795 3.0922 3.1294 6.5534 7.3739 6.7394 6.5631 6.7455 7.1774 7.6140 1.0616 1.0835 1.0860 1.0900 1.0886 1.0913 1.0920 1.0920 1.0940 1.1008 1.0951 1.0950 1.0429 1.0986 1.0796 1.0660 1.0661 0.0023 0.0026 0.0057 0.0104 0.0166 0.0209 0.0282 0.0317 0.0123 0.0535 0.0761 0.0868 0.0970 0.1431 0.2866 0.2126 0.2898 0.2626 0.3731 0.4394 0.1148 0.1332 0.0971 0.4536 0.3908 0.4463 0.3487 0.5412 0.4639 0.4997 0.7917 0.7482 1.1339 0.2430 1.7891 1.3624 0.9173 1.3640 1.0980 1.2954 1.0764 1.0265 1.4853 1.7216 1.9887 0.7086 0.6076 0.7857 0.7352 0.6014 0.9539 0.7095 1.4575 0.8636 0.9178 2.8910 0.8147 2.6075 0.7217 0.7632 1.8638 0.7540 0.7836 2.9887 1.5588 1.7117 1.4313 1.6844 1.3527 1.1835 0.9637 1.2040 1.5239 0.9808 2.1496 1.6355 2.2099 1.1889 1.3892 2.2411 1.9915 1.1633 5.0372 1.9319 1.4613 1.4923 6.4612 7.1135 7.3075 4.0618 2.5237 2.1423 4.8782 3.1861 4.0639 4.1729 9.5325 10.9124 10.0253 9.9879 10.3022 11.1556 12.1216 1.7640 5.9042 6.2492 6.2783 6.2942 6.3414 6.3497 6.3543 6.3831 6.4985 6.5111 6.5182 7.0652 7.9574 8.0173 8.0618 8.0677 0.3538 0.5044 1.0636 0.4735 0.7927 0.7725 6.4707 0.4661 13.1653 5.3756 0.5927 2.8035 5.7145 1.8364 1.2476 10.8822 9.9662 16.1581 6.8829 3.6226 20.3911 109.0873 141.0850 3.9285 9.1672 12.0493 3.6256 12.6996 25.1660 27.5706 6.7533 14.1783 9.7247 141.0899 2.1638 1.2872 2.1740 7.3601 16.2930 10.8887 1.2859 10.1830 11.8977 1.1443 0.3549 23.6028 145.5586 27.0648 16.1931 2.6410 41.8234 10.2707 34.9752 43.0118 10.6044 25.5450 2.4823 8.3509 0.1351 1.8370 73.1543 0.8544 0.1725 7.5080 5.5086 14.8646 84.4676 3.7983 644.3945 128.8607 35.2672 42.5638 4.7549 1.0398 4.1948 3.1615 5.6461 3.0860 25.8922 32.5187 67.3334 3.0013 52.4839 7.6752 11.3361 38.5797 1.7190 3.0660 26.9471 24.3289 37.8831 155.1637 19.3655 54.9855 344.7725 19.5933 50.1065 53.8155 175.5447 20.1364 18.4575 148.4156 74.4358 29.9469 3.6895 3.5234 10.7218 3.4739 2.0349 2.9618 10.1923 19.2096 25.5391 7.6618 5.0498 0.7464 2.2281 39.5908 44.0928 48.0326 8 8 8 8 7 7 6 6 6 6 6 6 6 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 1 0.04 0.00 0.09 0.09 -0.01 -0.05 -0.13 0.03 0.07 -0.05 0.02 -0.01 0.11 0.20 0.05 0.14 0.30 0.07 -0.01 -0.07 -0.03 0.02 -0.05 -0.04 -0.04 -0.04 -0.01 -0.01 -0.07 -0.03 0.04 -0.02 0.03 -0.02 -0.01 0.05 -0.01 0.01 -0.01 0.02 -0.07 -0.10 -0.09 -0.05 -0.05 -0.01 -0.15 -0.04 0.06 0.00 0.03 -0.05 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