Gaussian 09 GINC-KIMIK2024 CBGUSER 000264362 EM64L-G09RevD.01 27-Feb-2018 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 243.58229999999986 0 1 AuxInfo=1/0/N:16,14,10,11,8,9,17,15,12,13,7,1,6,5,3,4,2/E:(3,4)(5,6)/CRV:9.3,10.3,15.1,16.1/rA:36ClOO1O1NNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9s10;s2s3s7;s4s5s6;s2;s6;s14;s1s15;s8;s8;s9;s9;s10;s10;s11;s11;s5;s6;s14;s14;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30520.inp" -scrdir="/scratch/" chk=000264362.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264362 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 15 16 16 16 17 17 17 12 14 12 13 7 13 26 13 15 27 8 9 12 10 18 19 11 20 21 11 22 23 24 25 16 28 29 17 30 31 32 33 34 35 36 1.7925 1.3634 1.4678 1.2121 1.2212 1.4904 1.4112 1.0302 1.4285 1.4821 1.0235 1.5502 1.5548 1.5483 1.5379 1.1026 1.1082 1.5368 1.1028 1.1046 1.5378 1.1023 1.1044 1.0997 1.1103 1.5132 1.1045 1.1056 1.5271 1.1153 1.1209 1.1007 1.0977 1.0968 1.1058 1.1085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 7 13 13 13 15 5 5 5 8 8 9 7 7 7 10 10 18 7 7 7 11 11 20 8 8 8 11 11 22 9 9 9 10 10 24 2 2 3 4 4 5 2 2 2 16 16 28 6 6 6 17 17 30 14 14 14 32 32 33 1 1 1 15 15 35 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 13 26 26 15 27 27 8 9 12 9 12 12 10 18 19 18 19 19 11 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 3 7 7 5 6 6 16 28 29 28 29 29 17 30 31 30 31 31 32 33 34 33 34 34 15 35 36 35 36 36 117.8767 121.3487 114.842 119.0908 116.3439 118.5732 113.5928 111.6122 113.1005 104.2912 107.3067 112.0202 108.5455 106.2257 111.7686 110.4241 111.7404 110.1186 106.6136 105.4396 111.8448 111.0706 111.5524 110.5605 106.4587 105.5564 111.4079 110.634 111.5307 110.8513 106.9281 105.5381 112.1146 109.6968 112.3084 109.7762 107.4041 122.7144 110.9159 126.3634 124.4743 121.5165 114.0026 109.7615 108.5255 100.4256 112.8089 113.4357 111.0849 113.2304 107.3489 108.8249 110.9101 109.1702 107.1545 111.248 111.6446 111.4295 107.2665 107.338 107.6898 109.1705 107.7902 107.7353 111.773 112.0179 108.1867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 12 13 13 13 26 26 26 7 7 26 26 15 15 27 27 13 13 13 27 27 27 5 5 5 9 9 9 12 12 12 5 5 5 8 8 8 12 12 12 5 5 8 8 9 9 7 7 7 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 2 2 2 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 14 14 14 7 7 7 7 7 7 13 13 13 13 13 13 13 13 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 3 7 16 28 29 8 9 12 8 9 12 4 6 4 6 4 5 4 5 17 30 31 17 30 31 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 2 3 2 3 2 3 11 22 23 11 22 23 11 22 23 10 24 25 10 24 25 10 24 25 9 24 25 9 24 25 9 24 25 32 33 34 32 33 34 32 33 34 1 35 36 1 35 36 1 35 36 -1.8664 177.2744 -77.8783 45.8196 162.3989 -61.6019 59.52 177.2614 142.9793 -95.8988 21.8426 12.713 -166.3543 167.1194 -11.948 14.0472 -166.8547 155.1469 -25.7551 80.3619 -156.8868 -41.2305 -62.6401 60.1112 175.7675 130.8255 -107.0607 11.4436 6.3906 128.5043 -112.9914 -112.6464 9.4673 127.9716 -110.2507 11.1692 129.9567 13.2761 134.696 -106.5165 134.5249 -104.0552 14.7323 158.7299 -22.1679 37.865 -143.0328 -80.439 98.6632 -23.6592 -144.8795 96.3165 -145.7908 92.9889 -25.8151 95.9224 -25.2979 -144.1019 -27.9441 -150.5095 90.2553 -149.5538 87.8809 -31.3543 92.1849 -30.3804 -149.6157 32.2277 154.6689 -85.9185 153.3682 -84.1907 35.2219 -87.6048 34.8363 154.2489 69.309 -50.4879 -170.9484 -51.8447 -171.6416 67.898 -179.2648 60.9383 -59.5222 63.3173 -177.5271 -55.9225 -57.4378 61.7178 -176.6776 -175.2844 -56.1288 65.4758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 216 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 51773 LenC2= 9204 LenP2D= 29411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.45D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00180 0.00263 0.00368 0.00440 0.00553 0.00730 0.00784 0.00947 0.01093 0.01265 0.01497 0.02008 0.02200 0.02312 0.03711 0.04150 0.04232 0.04733 0.04956 0.04998 0.05129 0.05153 0.05218 0.05352 0.05472 0.05627 0.05666 0.05719 0.05769 0.05866 0.05927 0.06098 0.06627 0.06742 0.06925 0.07164 0.07312 0.08446 0.08953 0.09400 0.09601 0.10993 0.11667 0.12736 0.13726 0.13815 0.15490 0.15980 0.15996 0.16002 0.16031 0.16085 0.16117 0.18709 0.20604 0.21327 0.21886 0.22057 0.22425 0.22761 0.23943 0.25162 0.25272 0.25453 0.25491 0.26066 0.26943 0.27474 0.27798 0.28067 0.29201 0.30250 0.31011 0.31828 0.32010 0.32480 0.32612 0.32815 0.32914 0.33059 0.33096 0.33184 0.33217 0.33289 0.33420 0.33452 0.33492 0.33658 0.33708 0.33962 0.34043 0.34711 0.35805 0.37161 0.40616 0.42815 0.43860 0.44521 0.52854 0.84108 0.97498 RFO step: Lambda=-1.52790742D-08. 1 2 0.00103370 0.00000057 0.00000050 0.00000033 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 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 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 3.60079 2.61230 2.83455 2.37961 2.41212 2.78729 2.61747 1.93917 2.64906 2.75919 1.93011 2.98560 2.99642 2.91015 2.91867 2.08641 2.08495 2.93032 2.08195 2.08705 2.92772 2.08801 2.08905 2.08760 2.08587 2.89174 2.08601 2.08133 2.88846 2.09202 2.09313 2.08386 2.08555 2.08958 2.07937 2.07746 2.03837 2.16018 2.00270 2.11992 2.11061 2.11344 2.05604 1.97494 1.99211 1.81630 1.82618 1.92354 1.93308 1.84145 1.95927 1.86283 1.98647 1.91368 1.89583 1.85213 1.91292 1.91498 1.96395 1.92728 1.89223 1.79754 1.95325 1.92698 1.96811 1.92755 1.88985 1.81762 1.95958 1.90178 1.96947 1.91367 1.89969 2.15234 1.95464 2.17609 2.15994 2.12739 1.99585 1.93013 1.89212 1.80282 1.94629 1.95961 1.92682 1.97754 1.93551 1.85331 1.91258 1.89479 1.88679 1.93529 1.93688 1.91208 1.90335 1.88711 1.88784 1.92064 1.83080 1.83421 1.95918 1.96363 1.94627 -0.01926 3.13806 -1.49538 0.64338 2.68779 -1.08935 0.99669 3.10576 2.08167 -2.11548 -0.00640 -0.00769 3.13792 3.10257 -0.03501 0.01308 -3.13244 3.06828 -0.07724 1.98887 -2.13504 -0.08941 -1.06909 1.09018 3.13582 2.51016 -1.60014 0.47513 0.33121 2.50408 -1.70383 -1.74760 0.42528 2.50055 -2.06011 0.06486 2.14078 0.10792 2.23289 -1.97438 2.18028 -1.97793 0.09798 3.12800 0.00238 1.00540 -2.12021 -1.00702 2.15055 -0.64515 -2.76377 1.41296 -2.80088 1.36368 -0.74277 1.35501 -0.76361 -2.87007 -0.50523 -2.64151 1.53589 -2.59723 1.54967 -0.55612 1.56899 -0.56730 -2.67308 0.71177 2.84153 -1.32107 2.82028 -1.33314 0.78744 -1.34593 0.78383 2.90441 1.14501 -0.97320 -3.05664 -0.96180 -3.08000 1.11975 -3.13467 1.03031 -1.05313 1.11287 -3.13839 -0.92603 -1.05891 0.97303 -3.09781 -3.11606 -1.08413 1.12823 -0.00001 0.00002 0.00000 0.00002 0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00030 0.00034 -0.00031 -0.00043 -0.00039 -0.00035 -0.00047 -0.00043 -0.00029 -0.00041 -0.00036 -0.00031 -0.00036 -0.00033 -0.00037 -0.00035 -0.00039 -0.00024 -0.00017 -0.00020 -0.00016 -0.00009 -0.00012 -0.00020 -0.00013 -0.00016 0.00022 0.00026 0.00025 0.00032 0.00037 0.00036 0.00029 0.00034 0.00033 0.00003 0.00001 0.00002 -0.00002 -0.00004 -0.00003 0.00000 -0.00002 0.00000 -0.00030 -0.00029 -0.00034 -0.00029 -0.00029 -0.00033 -0.00034 -0.00033 -0.00038 0.00003 -0.00004 -0.00001 -0.00005 -0.00012 -0.00009 -0.00004 -0.00010 -0.00008 -0.00001 0.00006 -0.00002 0.00001 0.00004 -0.00003 0.00000 0.00000 -0.00004 -0.00005 0.00001 -0.00007 0.00003 -0.00003 -0.00004 0.00000 0.00000 0.00004 0.00000 -0.00002 0.00001 0.00001 -0.00004 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00007 -0.00001 0.00006 0.00007 -0.00007 0.00000 0.00000 0.00001 0.00000 0.00002 0.00011 -0.00014 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00006 0.00010 -0.00018 0.00011 0.00003 0.00000 -0.00007 0.00007 -0.00009 0.00008 0.00002 0.00012 -0.00003 0.00001 -0.00009 0.00003 -0.00003 -0.00003 0.00000 0.00003 -0.00006 0.00005 0.00001 -0.00007 0.00003 0.00002 -0.00001 0.00001 0.00002 -0.00006 0.00013 -0.00011 -0.00005 0.00003 0.00005 -0.00006 0.00004 0.00001 0.00000 -0.00003 0.00004 0.00004 -0.00002 0.00000 -0.00008 0.00006 0.00001 -0.00023 -0.00017 -0.00043 -0.00047 -0.00042 0.00000 0.00003 -0.00013 0.00071 0.00073 0.00057 -0.00009 -0.00009 -0.00084 -0.00084 -0.00050 -0.00050 -0.00043 -0.00044 0.00192 0.00192 0.00198 0.00186 0.00186 0.00192 0.00058 0.00055 0.00056 0.00055 0.00052 0.00053 0.00065 0.00062 0.00063 -0.00074 -0.00098 -0.00093 -0.00073 -0.00097 -0.00092 -0.00066 -0.00090 -0.00085 -0.00047 -0.00041 -0.00053 -0.00047 -0.00053 -0.00047 -0.00016 -0.00002 -0.00004 -0.00014 0.00001 -0.00001 -0.00014 0.00001 -0.00002 0.00064 0.00069 0.00074 0.00081 0.00086 0.00091 0.00082 0.00087 0.00092 -0.00029 -0.00030 -0.00038 -0.00042 -0.00043 -0.00051 -0.00040 -0.00041 -0.00049 -0.00060 -0.00059 -0.00067 -0.00058 -0.00057 -0.00065 -0.00061 -0.00060 -0.00068 -0.00025 -0.00031 -0.00032 -0.00035 -0.00040 -0.00041 -0.00040 -0.00045 -0.00046 3.60078 2.61236 2.83453 2.37962 2.41217 2.78727 2.61747 1.93918 2.64902 2.75915 1.93012 2.98553 2.99645 2.91012 2.91863 2.08641 2.08495 2.93035 2.08194 2.08703 2.92773 2.08803 2.08902 2.08761 2.08585 2.89177 2.08600 2.08133 2.88847 2.09204 2.09317 2.08386 2.08552 2.08958 2.07936 2.07746 2.03836 2.16011 2.00269 2.11999 2.11068 2.11336 2.05604 1.97493 1.99212 1.81630 1.82620 1.92365 1.93294 1.84144 1.95926 1.86285 1.98646 1.91369 1.89583 1.85215 1.91286 1.91507 1.96377 1.92739 1.89226 1.79754 1.95318 1.92705 1.96802 1.92763 1.88987 1.81774 1.95955 1.90179 1.96938 1.91370 1.89965 2.15231 1.95464 2.17612 2.15987 2.12744 1.99586 1.93006 1.89215 1.80284 1.94628 1.95962 1.92684 1.97748 1.93564 1.85320 1.91253 1.89482 1.88684 1.93523 1.93692 1.91209 1.90335 1.88708 1.88788 1.92068 1.83078 1.83421 1.95910 1.96369 1.94628 -0.01949 3.13789 -1.49581 0.64291 2.68737 -1.08935 0.99671 3.10563 2.08238 -2.11475 -0.00583 -0.00778 3.13783 3.10173 -0.03584 0.01258 -3.13295 3.06785 -0.07768 1.99079 -2.13312 -0.08742 -1.06723 1.09204 3.13774 2.51074 -1.59960 0.47568 0.33176 2.50461 -1.70330 -1.74695 0.42590 2.50118 -2.06085 0.06388 2.13985 0.10720 2.23193 -1.97529 2.17963 -1.97883 0.09713 3.12753 0.00197 1.00488 -2.12068 -1.00755 2.15008 -0.64531 -2.76379 1.41292 -2.80101 1.36369 -0.74279 1.35487 -0.76361 -2.87008 -0.50459 -2.64082 1.53663 -2.59643 1.55053 -0.55521 1.56981 -0.56643 -2.67216 0.71148 2.84124 -1.32145 2.81986 -1.33357 0.78693 -1.34634 0.78342 2.90392 1.14441 -0.97379 -3.05730 -0.96237 -3.08057 1.11910 -3.13528 1.02970 -1.05381 1.11261 -3.13869 -0.92635 -1.05925 0.97262 -3.09822 -3.11646 -1.08458 1.12776 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000006 0.004416 0.001034 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.595428e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 15 16 16 16 17 17 17 12 14 12 13 7 13 26 13 15 27 8 9 12 10 18 19 11 20 21 11 22 23 24 25 16 28 29 17 30 31 32 33 34 35 36 1.9055 1.3824 1.5 1.2592 1.2764 1.475 1.3851 1.0262 1.4018 1.4601 1.0214 1.5799 1.5856 1.54 1.5445 1.1041 1.1033 1.5507 1.1017 1.1044 1.5493 1.1049 1.1055 1.1047 1.1038 1.5302 1.1039 1.1014 1.5285 1.107 1.1076 1.1027 1.1036 1.1058 1.1004 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 7 7 13 13 13 15 5 5 5 8 8 9 7 7 7 10 10 18 7 7 7 11 11 20 8 8 8 11 11 22 9 9 9 10 10 24 2 2 3 4 4 5 2 2 2 16 16 28 6 6 6 17 17 30 14 14 14 32 32 33 1 1 1 15 15 35 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 13 26 26 15 27 27 8 9 12 9 12 12 10 18 19 18 19 19 11 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 3 7 7 5 6 6 16 28 29 28 29 29 17 30 31 30 31 31 32 33 34 33 34 34 15 35 36 35 36 36 116.7902 123.7692 114.7461 121.4627 120.929 121.091 117.8024 113.1555 114.1392 104.0661 104.6325 110.2107 110.7574 105.5074 112.2578 106.7321 113.8165 109.6457 108.6233 106.1194 109.6023 109.7201 112.5262 110.4252 108.4167 102.9913 111.9131 110.408 112.7643 110.4407 108.2806 104.1417 112.2759 108.9637 112.8424 109.6449 108.844 123.32 111.9928 124.6805 123.7553 121.8904 114.3539 110.5881 108.4104 103.2939 111.514 112.2773 110.3985 113.3045 110.8965 106.1866 109.5825 108.5633 108.1051 110.8837 110.975 109.5542 109.0539 108.1233 108.1652 110.0443 104.8972 105.0923 112.2526 112.5076 111.5133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 12 12 12 13 13 13 26 26 26 7 7 26 26 15 15 27 27 13 13 13 27 27 27 5 5 5 9 9 9 12 12 12 5 5 5 8 8 8 12 12 12 5 5 8 8 9 9 7 7 7 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 2 2 2 28 28 28 29 29 29 6 6 6 30 30 30 31 31 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 12 12 14 14 14 7 7 7 7 7 7 13 13 13 13 13 13 13 13 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 3 7 16 28 29 8 9 12 8 9 12 4 6 4 6 4 5 4 5 17 30 31 17 30 31 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 2 3 2 3 2 3 11 22 23 11 22 23 11 22 23 10 24 25 10 24 25 10 24 25 9 24 25 9 24 25 9 24 25 32 33 34 32 33 34 32 33 34 1 35 36 1 35 36 1 35 -1.1034 179.7975 -85.6788 36.8629 153.9993 -62.4152 57.1059 177.9471 119.2709 -121.2081 -0.3669 -0.4406 179.7895 177.7643 -2.0056 0.7494 -179.4758 175.7996 -4.4257 113.954 -122.3289 -5.1226 -61.2543 62.4627 179.669 143.8217 -91.6815 27.2227 18.9767 143.4735 -97.6223 -100.1302 24.3665 143.2708 -118.0354 3.7165 122.6575 6.1836 127.9354 -113.1235 124.9209 -113.3273 5.6138 179.221 0.1364 57.6054 -121.4792 -57.6979 123.2175 -36.9641 -158.3525 80.9566 -160.4784 78.1332 -42.5577 77.6365 -43.7519 -164.4427 -28.9474 -151.3474 87.9999 -148.8104 88.7896 -31.8631 89.8963 -32.5037 -153.1564 40.7815 162.808 -75.6916 161.59 -76.3835 45.1169 -77.1163 44.9102 166.4106 65.604 -55.7602 -175.1324 -55.1069 -176.4711 64.1567 -179.6035 59.0323 -60.3399 63.7626 -179.8163 -53.0579 -60.6708 55.7504 -177.4913 -178.537 -62.1158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 243.58229999999986 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6.432932 4.785184 4.401139 2.985137 8.679633 9.374412 1.792912 0.000000 9.530493 2.800808 2.877316 7.003513 5.005006 7.020611 4.356831 5.467912 4.540759 5.799090 5.761240 3.049469 6.296138 2.181908 8.423970 1.102733 9.440140 5.461819 6.392614 4.998074 3.752230 6.869912 5.299714 6.012388 6.658941 4.649989 6.762100 2.515140 3.111258 8.724126 8.667032 0.000000 10.705742 2.724212 4.018468 7.372640 5.725609 7.922388 4.676871 5.489858 4.462844 5.340366 5.321459 3.618307 6.945974 2.183731 9.270671 1.103623 10.345323 5.542199 6.525015 5.117273 3.465554 6.334284 4.604682 5.277925 6.357588 5.665313 7.862542 3.107819 2.551202 9.652007 9.314329 1.796832 0.000000 11.027257 3.444905 4.149879 8.418668 6.446662 8.589399 5.589281 6.367028 5.795144 6.516491 6.745650 4.200716 7.783993 2.167259 10.015594 1.105759 10.948289 6.148555 7.398449 6.442972 4.931934 7.489527 5.763410 6.862438 7.754679 6.131651 8.331611 2.553666 2.538881 10.396372 10.226137 1.788105 1.789298 0.000000 2.433023 9.212016 7.931862 4.575527 5.641298 3.454190 6.901727 7.097959 7.519726 8.150207 7.857971 7.972242 4.449842 10.394472 2.195669 11.036416 1.100357 7.584427 6.188442 6.991938 8.515977 8.326370 9.132557 8.817793 7.120495 5.873611 3.846166 10.185679 11.122800 2.508863 2.533658 10.461983 11.333796 11.994527 0.000000 2.435192 7.867628 6.680778 3.738097 4.493490 2.752870 5.662660 5.651718 6.540047 6.835743 6.827138 6.677355 3.485796 9.028390 2.198042 9.841276 1.099344 5.990422 4.732965 6.249508 7.541737 6.992617 7.775392 7.870889 6.209720 4.743667 3.119884 8.770721 9.682586 3.101625 2.553351 9.376905 10.198195 10.774447 1.818394 0.000000 0.7105647 0.1766683 0.1520605 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 209 209 209 209 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 51773 LenC2= 9102 LenP2D= 29013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.45D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 206 206 206 206 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1224.35724009564 -1224.28412311291 0.073116982727 -1224.64641294051 -0.362289827594 -1224.63869012706 0.007722813447 -1224.73551488517 -0.096824758109 -1224.76918193748 -0.033667052313 -1224.76991440248 -0.000732465000 -1224.77017944368 -0.000265041202 -1224.77018917592 -0.000009732240 -1224.77019212592 -0.000002950002 -1224.77019220916 -0.000000083234 -1224.77019230533 -0.000000096167 -1224.77019251002 -0.000000204692 -1224.77019253384 -0.000000023825 -1224.77019253462 -0.000000000783 -1224.77019253470 -0.000000000075 -1224.77019253473 -0.000000000027 -1224.77019253 17 1.220437079692e+03 -5.683670277196e+03 1.836580093767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.78869142e-01 -4.50399082e-02 -6.61586245e-02 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 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006335820 -0.038099128 0.004920394 0.000225774 0.016660192 0.009348158 0.010767577 -0.055519620 -0.037379667 0.008726342 0.062724769 0.022185232 0.007372938 0.002774852 -0.007176993 0.001935378 0.006851347 0.009658668 0.009169651 -0.021538592 -0.000357816 0.005218006 0.000861135 0.012281306 -0.003532165 0.008372609 -0.007446404 -0.003836754 0.006011062 0.006646189 0.007202133 0.011493273 -0.002346012 0.007032121 0.048162926 0.027578812 -0.013489242 -0.068254430 -0.025488188 -0.004235235 0.000148817 0.009910649 -0.003607550 0.008968679 -0.014514288 -0.003932904 -0.001943885 -0.010309195 -0.000665286 0.034550818 0.005450234 -0.000435492 -0.000215426 -0.001164648 -0.003203224 -0.000482421 -0.005553436 0.000979726 -0.003174630 0.000259950 -0.001921190 -0.000567704 0.001610537 0.000464009 0.001095400 0.001055250 -0.002056718 -0.000962642 -0.001044640 -0.002895005 0.002707596 -0.001039528 -0.003699992 -0.003199465 0.000976418 0.000039361 0.002370030 0.002358767 -0.003086603 -0.001641448 -0.002065727 -0.002420766 -0.000880971 -0.000277493 -0.003848666 -0.006082143 -0.002814205 -0.001037175 0.001683043 0.006393532 -0.002298479 -0.010612551 0.002138638 0.001689952 -0.001775874 -0.000402083 -0.001285378 0.004606325 0.002271894 -0.004531257 -0.003180805 0.001719975 -0.001896966 -0.001134319 -0.001962773 0.000757260 -0.000776818 -0.005421507 0.068254430 0.014674089 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1224.79056091048 -1224.79057363136 -0.000012720877 -1224.79057355305 0.000000078304 -1224.79057370783 -0.000000154784 -1224.79057373225 -0.000000024417 -1224.79057373661 -0.000000004362 -1224.79057373716 -0.000000000546 -1224.79057373717 -0.000000000012 -1224.79057373720 -0.000000000023 -1224.79057374 9 1.219817801490e+03 -5.630746468429e+03 1.810521049932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.688145 -18.817834 -18.774444 -18.719277 -14.017922 -14.014064 -10.038510 -10.019601 -9.967366 -9.965315 -9.959728 -9.943872 -9.902908 -9.891809 -9.891075 -9.882922 -9.878591 -9.166826 -6.992271 -6.979308 -6.978816 -1.021728 -0.949611 -0.942678 -0.848828 -0.835569 -0.767254 -0.748787 -0.711708 -0.679396 -0.651636 -0.638470 -0.600905 -0.576678 -0.552748 -0.532591 -0.510146 -0.507518 -0.494166 -0.467634 -0.443687 -0.436280 -0.425365 -0.418818 -0.409530 -0.404949 -0.396161 -0.393344 -0.374805 -0.369986 -0.363928 -0.358267 -0.349798 -0.342989 -0.337376 -0.326375 -0.320293 -0.311992 -0.306641 -0.297553 -0.290919 -0.286840 -0.271535 -0.265515 -0.259227 -0.254459 -0.241567 -0.211567 -0.205333 -0.202103 -0.057142 -0.032141 0.012201 0.035378 0.050261 0.073800 0.092764 0.095528 0.100458 0.101492 0.105348 0.117297 0.120834 0.124063 0.132764 0.133747 0.144961 0.150181 0.154586 0.155219 0.161916 0.165190 0.174390 0.181799 0.184108 0.187958 0.195303 0.198029 0.202294 0.212205 0.217501 0.223202 0.233118 0.238858 0.243970 0.249045 0.260099 0.267037 0.269854 0.272300 0.279653 0.284745 0.296459 0.299687 0.305269 0.320274 0.327568 0.334423 0.345997 0.354752 0.361599 0.371134 0.377672 0.389450 0.398765 0.412628 0.414901 0.424020 0.434254 0.440134 0.450651 0.462362 0.475299 0.486722 0.489077 0.497944 0.514983 0.530741 0.545965 0.564041 0.581611 0.582214 0.595680 0.610229 0.650113 0.669504 0.674299 0.703119 0.727748 0.737996 0.763210 0.764472 0.795292 0.811782 0.824881 0.836330 0.849891 0.860112 0.870795 0.887396 0.892184 0.909070 0.936043 0.951683 0.954619 0.970875 0.977687 0.985058 1.022127 1.050444 1.056958 1.068559 1.076314 1.080290 1.090736 1.105996 1.116797 1.118343 1.132793 1.137355 1.179541 1.203739 1.228134 1.238040 1.255804 1.268035 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7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74383 1.22405 0.97382 1.01273 1.07854 0.93190 1.80226 1.78261 1.80260 0.22792 0.22935 0.22797 0.91059 0.66199 0.91445 0.98617 0.58487 0.99155 1.13239 0.85928 0.94975 0.89990 0.99290 1.18516 1.24099 0.15966 0.38518 0.45244 1.13252 0.85918 0.97231 0.86318 1.28049 1.06359 1.03685 0.44491 0.22520 0.38453 1.13248 0.85925 0.96599 0.86487 1.28116 1.01055 1.09953 0.45199 0.23543 0.42332 1.15908 0.83116 0.81204 0.75071 0.94823 0.99178 1.19122 0.15362 0.17527 0.49154 1.15909 0.83127 0.81535 0.70992 0.95093 0.97088 1.20532 0.13495 0.15359 0.47691 1.17443 0.81381 0.73377 0.54131 0.77345 0.87579 0.88944 -0.04934 -0.11970 -0.00708 1.17432 0.81415 0.72686 0.65825 0.93553 0.86910 0.84611 0.20970 0.12644 0.13519 1.17433 0.81416 0.72709 0.65568 0.93405 0.82943 0.88550 0.21115 0.07294 0.16777 1.17431 0.81425 0.72685 0.61619 0.91068 0.86610 0.87782 0.17845 0.11952 0.12575 1.17431 0.81425 0.72648 0.62406 0.93796 0.87675 0.84112 0.23448 0.13432 0.08057 1.17465 0.81380 0.80477 0.28649 0.83232 0.88352 0.71578 0.08682 0.08336 0.18487 1.17449 0.81445 0.79223 0.12782 0.85423 0.85991 0.78085 0.11435 0.05008 0.15427 1.17445 0.81418 0.75201 0.60854 0.78338 0.85412 0.93315 0.08420 0.13546 0.11635 1.17428 0.81431 0.73137 0.60500 0.78407 0.94902 0.91687 0.01954 0.19222 0.14196 1.17422 0.81440 0.72775 0.67565 0.91871 0.93196 0.86919 0.20116 0.22018 0.12990 1.17451 0.81409 0.73915 0.75826 0.95091 0.67043 0.95053 0.20581 0.08504 0.20279 0.51511 0.26414 0.50985 0.23041 0.51242 0.24545 0.51505 0.26061 0.51442 0.27051 0.51386 0.26546 0.51548 0.27643 0.51118 0.23646 0.48335 0.18939 0.49261 0.20815 0.51029 0.25272 0.51572 0.25773 0.51158 0.24900 0.49983 0.23382 0.50826 0.24117 0.50835 0.26263 0.50665 0.27198 0.50975 0.22655 0.50896 0.21359 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 Cl O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.087213 -0.257653 -0.262748 -0.324578 -0.504670 -0.408219 0.374129 -0.495650 -0.472088 -0.409932 -0.444295 0.133631 0.277317 -0.255834 -0.328656 -0.663120 -0.551502 0.220748 0.259742 0.242130 0.224336 0.215075 0.220683 0.208092 0.252356 0.327260 0.299237 0.236987 0.226545 0.239420 0.266342 0.250576 0.229020 0.221369 0.263704 0.277458 0.00000 -1.11017774e+00 -1.08313049e-01 3.71775765e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8218 -0.2753 0.0945 2.8368 -93.1860 -118.8574 -106.9081 8.9243 -2.2732 0.4725 13.1312 -12.5402 -0.5910 8.9243 -2.2732 0.4725 -165.3998 42.8161 -0.2992 -64.7012 40.4703 -2.6125 -29.1585 11.3953 0.6912 6.9732 -6438.0910 -1728.3533 -510.8052 838.9779 135.4442 353.5308 -86.7597 177.8489 -93.4294 -1547.4901 -1202.3227 -363.1047 -48.1820 54.2351 120.0984 0 -1224.7905737 5.008E-9 1.265E-5 9.7627177,-9.3233438,-0.4393739,6.6350025,-1.6900385,0.3512748 C01 [X(C11H19Cl1N2O3)] -1.1101777 -0.108313 0.0371776 @ 0.000002313 0.000009212 0.000002021 -0.000015124 -0.000004236 0.000006995 -0.000000709 -0.000020549 0.000009357 -0.000005088 0.000048406 0.000006121 0.000014739 0.000009963 0.000002565 0.000009341 0.000021044 -0.000013683 0.000000040 -0.000014769 0.000003678 0.000018453 0.000023673 0.000000035 -0.000027790 -0.000015914 -0.000009402 -0.000029072 -0.000021956 -0.000006774 0.000027901 0.000004556 -0.000000186 0.000017783 0.000032607 -0.000025533 -0.000001385 -0.000058133 -0.000004131 0.000003927 -0.000009594 0.000017597 -0.000008603 -0.000005015 -0.000019129 -0.000007648 0.000012170 -0.000006716 0.000006546 -0.000018250 0.000007308 -0.000002522 0.000002619 0.000000847 -0.000002212 -0.000002991 0.000002441 0.000006793 0.000005735 0.000005359 0.000008816 -0.000000350 -0.000002329 0.000007068 0.000005113 -0.000002801 0.000007153 0.000003796 0.000001403 -0.000009827 -0.000002998 0.000003106 -0.000008394 0.000000743 -0.000004537 -0.000008752 -0.000003377 -0.000005253 -0.000002735 -0.000001501 0.000016578 -0.000002507 0.000000482 -0.000000671 0.000001042 0.000003467 0.000002348 0.000003029 -0.000000119 -0.000001803 -0.000008827 0.000006449 0.000008199 0.000001351 -0.000000977 0.000005916 0.000000625 -0.000010190 0.000005027 0.000004518 -0.000007439 0.000001212 -0.000003172 0.000002989 -0.000005286 0.000002928 0.000005338 0.000000122 243.58229999999986 AuxInfo=1/0/N:16,14,10,11,8,9,17,15,12,13,7,1,6,5,3,4,2/E:(3,4)(5,6)/CRV:9.3,10.3,15.1,16.1/rA:36ClOO1O1NNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9s10;s2s3s7;s4s5s6;s2;s6;s14;s1s15;s8;s8;s9;s9;s10;s10;s11;s11;s5;s6;s14;s14;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000264362 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H19ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.58229999999986 0 1 AuxInfo=1/0/N:16,14,10,11,8,9,17,15,12,13,7,1,6,5,3,4,2/E:(3,4)(5,6)/CRV:9.3,10.3,15.1,16.1/rA:36ClOO1O1NNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9s10;s2s3s7;s4s5s6;s2;s6;s14;s1s15;s8;s8;s9;s9;s10;s10;s11;s11;s5;s6;s14;s14;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31462.inp" -scrdir="/scratch/" chk=000264362-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 000264362 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000138 0.000042 0.130507 0.026705 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.768971e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1375.6170606194 216 496 216 70 70 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 36 36 36 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 0 243.58229999999986 AuxInfo=1/0/N:16,14,10,11,8,9,17,15,12,13,7,1,6,5,3,4,2/E:(3,4)(5,6)/CRV:9.3,10.3,15.1,16.1/rA:36ClOO1O1NNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9s10;s2s3s7;s4s5s6;s2;s6;s14;s1s15;s8;s8;s9;s9;s10;s10;s11;s11;s5;s6;s14;s14;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.670938 0.000000 6.921710 2.325730 0.000000 5.264794 5.326584 4.944720 0.000000 5.259791 3.632518 2.644669 2.347891 0.000000 3.239361 5.970193 4.622259 2.342010 2.342008 0.000000 6.680902 2.424240 2.482747 2.918891 1.474972 3.743167 0.000000 7.114446 2.929677 3.567469 3.175582 2.550364 4.445502 1.579912 0.000000 7.633329 2.944939 3.591187 3.103149 2.569569 4.448893 1.585635 2.505207 0.000000 8.447438 3.208114 4.591129 3.845593 3.732551 5.593991 2.487246 1.544493 2.445143 0.000000 8.333215 3.683465 4.814973 3.294960 3.574463 5.227548 2.506808 2.421070 1.550657 1.549283 0.000000 7.329637 1.382368 1.259233 4.377796 2.377225 4.674622 1.539985 2.559058 2.572281 3.381571 3.648623 0.000000 4.533202 4.893598 4.012282 1.276441 1.385104 1.401823 2.522944 3.178313 3.159310 4.217323 3.838565 3.722231 0.000000 9.590570 1.499978 2.765161 6.738756 4.832054 7.106429 3.820959 4.330131 4.343357 4.611341 5.131554 2.455615 6.173651 0.000000 2.821984 7.330077 6.080775 2.831688 3.706611 1.460101 5.005350 5.518240 5.508273 6.538389 6.067557 6.076651 2.490184 8.524267 0.000000 10.199602 2.491157 3.339654 7.347374 5.444574 7.621905 4.541446 5.389128 4.691312 5.533410 5.679779 3.223374 6.757298 1.530242 9.029810 0.000000 1.905455 8.197321 6.860633 3.871476 4.640793 2.496816 5.938902 6.185515 6.679761 7.333128 7.115415 6.938441 3.541936 9.343372 1.528507 10.006695 0.000000 7.355557 2.838171 3.464801 4.090006 3.100196 5.003974 2.244224 1.104080 3.416287 2.231957 3.412130 2.616079 3.897619 4.005508 6.140237 5.284181 6.624234 0.000000 6.429166 3.985745 4.233129 2.507885 2.558401 3.906845 2.171886 1.103306 3.030104 2.179118 2.794875 3.399315 2.704244 5.375246 4.786547 6.409454 5.334190 1.792844 0.000000 7.207064 3.869150 4.022899 2.748021 2.578075 3.970689 2.213633 3.302692 1.101719 3.381832 2.219754 3.254176 2.825068 5.183795 4.902681 5.342973 6.220283 4.267957 3.550396 0.000000 8.470187 2.536942 3.537727 4.183582 3.311199 5.316430 2.217158 3.197397 1.104420 2.946176 2.195360 2.538719 4.113356 3.742733 6.448602 3.838172 7.650303 3.909888 3.938826 1.789508 0.000000 8.836737 4.211399 5.579817 4.227740 4.536043 6.145144 3.454053 2.209095 3.428636 1.104929 2.223941 4.407016 4.801119 5.546569 6.927760 6.546251 7.589124 2.723623 2.451589 4.250243 3.990651 0.000000 9.254343 2.683697 4.540287 4.826298 4.319593 6.399523 2.903280 2.190501 2.827545 1.105479 2.195140 3.304543 5.043988 3.916125 7.455449 4.853433 8.268596 2.489271 3.085717 3.893338 2.916240 1.791435 0.000000 9.367933 4.137691 5.559774 4.257509 4.575602 6.217538 3.450350 3.411153 2.218923 2.224739 1.104708 4.369898 4.852300 5.460175 7.009715 5.834914 8.119670 4.303975 3.857784 2.784947 2.424232 2.715402 2.491024 0.000000 7.874898 4.622324 5.422337 2.644657 3.655171 4.842335 2.969799 2.777437 2.176081 2.183681 1.103792 4.355109 3.505159 6.104602 5.453135 6.672994 6.480045 3.850294 2.703461 2.399252 3.058572 2.477216 3.093013 1.796227 0.000000 5.054980 3.724684 2.091397 3.265808 1.026166 2.531143 2.120310 3.268344 3.298087 4.532323 4.466619 2.347063 2.110748 4.668836 3.990304 5.214623 4.820911 3.554281 3.387770 3.296456 3.810643 5.383425 4.966510 5.418516 4.647710 0.000000 2.915611 5.984553 4.295743 3.257153 2.531538 1.021372 4.006055 4.833237 4.896769 6.108070 5.851450 4.620995 2.118265 6.954277 2.136880 7.437326 2.832791 5.223232 4.432023 4.485895 5.635108 6.740178 6.802804 6.845611 5.612253 2.290565 0.000000 9.160849 2.124693 2.446306 6.916996 4.820778 6.969736 4.064802 4.565675 4.909819 5.158185 5.780391 2.580846 6.195789 1.103868 8.415315 2.190687 9.105015 4.066106 5.519227 5.680448 4.471306 6.058760 4.590329 6.260210 6.661735 4.467929 6.681911 0.000000 10.415965 2.054937 3.752164 7.338131 5.608949 7.922350 4.449682 4.626346 4.887255 4.670825 5.386858 3.270489 6.901261 1.101391 9.309432 2.198303 10.082653 4.196694 5.707661 5.837770 4.282366 5.473236 3.794422 5.601832 6.406559 5.556943 7.835669 1.810830 0.000000 2.996503 7.942097 6.570865 3.614840 4.352948 2.123802 5.680850 6.389665 6.033748 7.353659 6.722908 6.663976 3.237100 9.079217 1.107049 9.426381 2.167065 7.047403 5.743498 5.280084 6.891702 7.812082 8.234470 7.591217 6.126126 4.517052 2.541088 8.978713 9.931329 0.000000 3.806164 7.357454 6.436861 2.296790 3.866824 2.064081 4.947291 5.302225 5.225419 6.117911 5.546279 6.215783 2.495289 8.664957 1.107637 9.190770 2.154334 6.052230 4.492508 4.602540 6.235553 6.399132 7.108273 6.432932 4.785184 4.401138 2.985136 8.679633 9.374411 1.792911 0.000000 9.530493 2.800809 2.877316 7.003514 5.005006 7.020611 4.356832 5.467913 4.540759 5.799090 5.761241 3.049469 6.296138 2.181908 8.423970 1.102733 9.440140 5.461820 6.392615 4.998075 3.752231 6.869913 5.299715 6.012389 6.658941 4.649990 6.762100 2.515140 3.111258 8.724127 8.667032 0.000000 10.705742 2.724213 4.018468 7.372641 5.725609 7.922388 4.676871 5.489858 4.462844 5.340366 5.321459 3.618307 6.945974 2.183732 9.270671 1.103624 10.345323 5.542199 6.525015 5.117274 3.465554 6.334285 4.604682 5.277926 6.357588 5.665313 7.862542 3.107820 2.551203 9.652007 9.314328 1.796832 0.000000 11.027257 3.444905 4.149878 8.418668 6.446662 8.589399 5.589281 6.367028 5.795144 6.516490 6.745650 4.200716 7.783993 2.167260 10.015594 1.105759 10.948289 6.148555 7.398449 6.442972 4.931934 7.489527 5.763410 6.862438 7.754678 6.131651 8.331611 2.553665 2.538881 10.396372 10.226136 1.788104 1.789298 0.000000 2.433023 9.212016 7.931862 4.575527 5.641298 3.454191 6.901727 7.097959 7.519727 8.150208 7.857971 7.972243 4.449843 10.394472 2.195669 11.036416 1.100358 7.584427 6.188442 6.991938 8.515977 8.326370 9.132557 8.817793 7.120495 5.873611 3.846167 10.185680 11.122800 2.508863 2.533659 10.461984 11.333796 11.994528 0.000000 2.435192 7.867627 6.680778 3.738096 4.493490 2.752871 5.662660 5.651718 6.540047 6.835743 6.827137 6.677355 3.485797 9.028390 2.198042 9.841275 1.099345 5.990422 4.732965 6.249508 7.541737 6.992616 7.775391 7.870889 6.209720 4.743666 3.119884 8.770722 9.682585 3.101625 2.553351 9.376906 10.198195 10.774447 1.818395 0.000000 C11H19ClN2O3 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 0 243.58229999999986 AuxInfo=1/0/N:16,14,10,11,8,9,17,15,12,13,7,1,6,5,3,4,2/E:(3,4)(5,6)/CRV:9.3,10.3,15.1,16.1/rA:36ClOO1O1NNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9s10;s2s3s7;s4s5s6;s2;s6;s14;s1s15;s8;s8;s9;s9;s10;s10;s11;s11;s5;s6;s14;s14;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7105647 0.1766683 0.1520605 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 51773 LenC2= 9102 LenP2D= 29013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.45D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 206 206 206 206 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1224.37648876993 -1224.20882288674 0.167665883189 -1224.63218965698 -0.423366770236 -1224.66742790055 -0.035238243573 -1224.77769346254 -0.110265561992 -1224.78880340813 -0.011109945591 -1224.79029712083 -0.001493712699 -1224.79059121227 -0.000294091433 -1224.79060960416 -0.000018391892 -1224.79059877760 0.000010826562 -1224.79059896430 -0.000000186709 -1224.79059912586 -0.000000161554 -1224.79059928474 -0.000000158877 -1224.79059933211 -0.000000047370 -1224.79059933355 -0.000000001447 -1224.79059933362 -0.000000000068 -1224.79059933362 0.000000000003 -1224.79059933365 -0.000000000028 -1224.79059933 18 1.219817791773e+03 -5.630746264819e+03 1.810520813093e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754430. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 1.96D+02 6.24D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 9.19D+01 3.36D+00. 108 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 2.50D-01 4.20D-02. 108 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 1.11D-04 1.29D-03. 62 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 9.57D-09 7.01D-06. 4 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 6.30D-13 7.32D-08. 1 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 2.66D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 499 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.087 -3.866 155.524 -3.568 -0.010 110.757 255.518 -20.542 291.296 -10.299 0.668 173.677 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2370.500S 2018-02-27T03:37:40.000+01:00 -100.68814 -18.81784 -18.77445 -18.71929 -14.01793 -14.01407 -10.03852 -10.01961 -9.96736 -9.96531 -9.95973 -9.94387 -9.90291 -9.89180 -9.89108 -9.88291 -9.87859 -9.16682 -6.99227 -6.97930 -6.97881 -1.02173 -0.94962 -0.94268 -0.84883 -0.83557 -0.76725 -0.74878 -0.71171 -0.67940 -0.65164 -0.63847 -0.60091 -0.57668 -0.55275 -0.53259 -0.51015 -0.50752 -0.49417 -0.46763 -0.44369 -0.43628 -0.42537 -0.41882 -0.40953 -0.40495 -0.39616 -0.39335 -0.37481 -0.36999 -0.36393 -0.35827 -0.34980 -0.34299 -0.33738 -0.32638 -0.32030 -0.31199 -0.30664 -0.29756 -0.29092 -0.28684 -0.27154 -0.26552 -0.25923 -0.25446 -0.24157 -0.21157 -0.20535 -0.20211 -0.05715 -0.03214 0.01220 0.03538 0.05026 0.07379 0.09277 0.09553 0.10046 0.10148 0.10535 0.11729 0.12083 0.12406 0.13275 0.13373 0.14496 0.15018 0.15458 0.15522 0.16192 0.16518 0.17438 0.18179 0.18411 0.18796 0.19529 0.19802 0.20229 0.21219 0.21749 0.22320 0.23312 0.23884 0.24395 0.24903 0.26009 0.26702 0.26986 0.27230 0.27964 0.28470 0.29645 0.29970 0.30527 0.32026 0.32757 0.33442 0.34597 0.35474 0.36159 0.37113 0.37767 0.38942 0.39876 0.41259 0.41491 0.42399 0.43426 0.44013 0.45063 0.46234 0.47530 0.48672 0.48905 0.49792 0.51496 0.53073 0.54601 0.56406 0.58159 0.58223 0.59568 0.61019 0.65013 0.66949 0.67426 0.70305 0.72775 0.73801 0.76316 0.76445 0.79527 0.81177 0.82487 0.83632 0.84990 0.86012 0.87078 0.88739 0.89219 0.90905 0.93604 0.95168 0.95462 0.97088 0.97768 0.98506 1.02212 1.05043 1.05696 1.06855 1.07631 1.08029 1.09073 1.10599 1.11679 1.11833 1.13278 1.13735 1.17955 1.20374 1.22813 1.23803 1.25579 1.26804 1.29543 1.35424 1.38977 1.42894 1.45723 1.57235 1.68722 1.73241 1.76093 5.90148 5.91194 5.92424 8.64000 22.37855 22.42044 22.47968 22.48371 22.54273 22.59804 22.60370 22.62124 22.66716 22.68010 22.68825 31.48404 31.55806 41.50837 41.54185 41.57855 217.51056 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 Cl O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.087225 -0.257648 -0.262708 -0.324517 -0.504643 -0.408109 0.374454 -0.495695 -0.472090 -0.409824 -0.444398 0.133386 0.277009 -0.255640 -0.328783 -0.663303 -0.551459 0.220758 0.259710 0.242142 0.224310 0.215046 0.220651 0.208120 0.252376 0.327273 0.299245 0.236958 0.226502 0.239446 0.266407 0.250625 0.229064 0.221395 0.263706 0.277456 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 Cl O O O N N C C C C C C C C C C C -0.087225 -0.257648 -0.262708 -0.324517 -0.177370 -0.108864 0.374454 -0.015227 -0.005638 0.025873 0.016098 0.133386 0.277009 0.207820 0.177070 0.037782 -0.010296 0.00000 -1.08845640e+00 -2.47111195e-01 -1.19397473e-03 1.85087279e+02 -3.86582090e+00 1.55524168e+02 -3.56790165e+00 -1.00615232e-02 1.10756797e+02 -12.0251 -0.0024 -0.0019 -0.0013 6.3321 10.7875 19.3434 37.2762 41.7698 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2477 37.2394 41.5831 57.3469 73.5781 77.8482 86.8678 89.7017 106.8669 131.5673 182.3251 201.5595 225.9392 251.7813 256.2551 288.3351 299.0644 320.6808 369.0389 385.3950 408.0744 425.5392 442.7878 479.4449 535.1034 588.2709 618.4740 633.9184 639.7720 708.1611 714.3263 717.5494 736.5650 797.6187 818.4928 826.6140 845.4060 851.4509 871.8903 908.3798 947.0253 961.4756 975.0964 1000.3262 1014.5951 1042.1436 1055.3490 1059.7027 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