Gaussian 09 GINC-KIMIK2021 CBGUSER 000145255 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 195.58079999999995 0 1 AuxInfo=1/0/N:11,14,5,6,12,9,3,4,7,10,8,13,1,2/CRV:2.3,5.3,12.3,14.1/rA:25ClO1CCCCCCCCCC3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4s7;s5;s6s9;s5s6;s7s9;s2s8s10;s1s12;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6077.inp" -scrdir="/scratch/" chk=000145255.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145255 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 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 14 14 13 4 5 7 15 6 8 16 9 11 17 10 11 18 8 12 19 13 20 10 12 21 13 22 23 24 14 25 1.7118 1.219 1.5351 1.5549 1.5525 1.0915 1.5584 1.5538 1.0911 1.5575 1.5187 1.0929 1.5605 1.5189 1.0923 1.581 1.4933 1.0922 1.5929 1.0907 1.5753 1.507 1.0922 1.5232 1.0911 1.094 1.0945 1.3325 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 7 3 3 3 6 6 8 3 3 3 9 9 11 4 4 4 10 10 11 3 3 3 8 8 12 4 4 4 7 7 13 5 5 5 10 10 12 6 6 6 9 9 13 5 5 5 6 6 23 7 7 9 2 2 8 1 1 12 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 5 7 15 7 15 15 6 8 16 8 16 16 9 11 17 11 17 17 10 11 18 11 18 18 8 12 19 12 19 19 7 13 20 13 20 20 10 12 21 12 21 21 9 13 22 13 22 22 6 23 24 23 24 24 9 14 14 8 10 10 12 25 25 102.7369 90.8944 116.559 106.5237 117.9696 118.0519 102.8246 90.7979 116.8202 106.1078 118.0347 118.104 102.9005 103.4562 113.4826 104.6761 114.5397 116.2668 104.2926 103.2668 113.3783 103.6454 114.303 116.5119 89.1535 103.2213 116.4186 109.9174 116.5795 117.4739 89.1505 103.6596 116.0913 111.341 116.3416 116.5143 101.9818 99.7683 112.5292 111.8882 112.2225 116.8004 101.9955 100.5429 114.0219 110.4643 114.0769 114.3027 94.1261 113.2062 112.5355 113.2341 112.5479 110.3872 106.5078 123.8039 129.6823 131.7093 125.4379 102.8426 123.1942 112.6131 124.1916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 5 5 5 7 7 7 15 15 15 4 4 4 7 7 7 15 15 15 4 4 4 5 5 5 15 15 15 3 3 3 8 8 8 16 16 16 3 3 3 6 6 6 16 16 16 3 3 3 11 11 11 17 17 17 3 3 3 9 9 9 17 17 17 4 4 4 11 11 11 18 18 18 4 4 4 10 10 10 18 18 18 3 3 3 12 12 12 19 19 19 3 3 8 8 19 19 4 4 7 7 20 20 5 5 5 12 12 12 21 21 21 5 5 10 10 21 21 6 6 9 9 22 22 7 7 9 9 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 6 8 16 6 8 16 6 8 16 9 11 17 9 11 17 9 11 17 8 12 19 8 12 19 8 12 19 10 11 18 10 11 18 10 11 18 7 13 20 7 13 20 7 13 20 10 12 21 10 12 21 10 12 21 6 23 24 6 23 24 6 23 24 9 13 22 9 13 22 9 13 22 5 23 24 5 23 24 5 23 24 4 13 20 4 13 20 4 13 20 9 14 9 14 9 14 2 10 2 10 2 10 6 13 22 6 13 22 6 13 22 7 14 7 14 7 14 2 8 2 8 2 8 1 25 1 25 0.0235 -106.6993 130.9604 107.1902 0.4674 -121.873 -130.5595 122.7177 0.3773 74.3852 -34.402 -161.2779 -20.4189 -129.2061 103.9179 -155.8935 95.3193 -31.5566 -0.4594 -110.7332 119.0345 103.1105 -7.1633 -137.3957 -121.458 128.2682 -1.9642 -73.7448 34.3259 161.308 20.8786 128.9492 -104.0687 156.0546 -95.8748 31.1073 -0.459 111.3152 -119.5936 -104.0553 7.7188 136.81 120.8054 -127.4205 1.6707 -75.4466 39.5929 164.1155 32.4178 147.4572 -88.0201 160.915 -84.0456 40.4771 53.9851 171.4535 -62.5129 -53.4706 63.9979 -169.9686 179.0832 -63.4484 62.5852 71.5295 -42.2432 -165.0132 -36.2611 -150.0339 87.1961 -164.1145 82.1128 -40.6572 -53.8335 -171.2789 62.6542 54.7235 -62.7219 171.2112 -178.8075 63.7471 -62.3198 0.4538 -103.892 119.3664 104.2186 -0.1272 -136.8689 -118.8978 136.7564 0.0148 33.7848 -145.4027 -60.171 120.6415 163.3758 -15.8117 146.8196 -34.329 -118.6739 60.1775 17.9869 -163.1617 2.2854 108.4827 -121.1347 -103.5087 2.6887 133.0713 122.9373 -130.8654 -0.4828 -46.5011 132.6216 60.7276 -120.1496 -168.0043 11.1184 -134.1673 46.8851 118.6693 -60.2783 -11.5938 169.4586 178.9892 -0.5913 0.0014 -179.5791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 6105 NPrTT= 30707 LenC2= 5820 LenP2D= 20686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.49D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00762 0.01164 0.01694 0.02149 0.02403 0.02470 0.02664 0.02855 0.02948 0.02981 0.02987 0.03197 0.03500 0.03540 0.03725 0.04043 0.04381 0.04492 0.04574 0.04662 0.04878 0.05049 0.05180 0.05462 0.05753 0.05796 0.05961 0.06477 0.06846 0.07249 0.08182 0.08462 0.09257 0.10721 0.11717 0.12067 0.12885 0.13580 0.14559 0.16046 0.19998 0.20833 0.21872 0.22788 0.23109 0.23289 0.24814 0.25004 0.25529 0.25987 0.26430 0.26888 0.28260 0.28953 0.30006 0.31026 0.34271 0.34350 0.34504 0.34554 0.34581 0.34632 0.34647 0.34682 0.34741 0.35049 0.35746 0.60089 0.91419 RFO step: Lambda=-1.12570876D-06. 1 2 0.00051668 0.00000031 0.00000044 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 3.45046 2.36606 2.98608 2.96041 2.99584 2.07772 2.97789 2.97954 2.07744 2.97328 2.92328 2.08031 2.96055 2.92477 2.08078 3.03765 2.87123 2.07721 2.89067 2.07484 3.04998 2.86959 2.07811 2.90144 2.07720 2.08717 2.08895 2.54375 2.06303 1.79965 1.57545 2.07203 1.87434 2.01954 2.06039 1.79500 1.58338 2.07284 1.87827 2.01105 2.06370 1.76311 1.80648 2.01225 1.82179 1.98336 2.04385 1.76798 1.80180 2.00703 1.82139 1.99212 2.04094 1.56068 1.80984 2.07378 1.92780 2.00543 2.02752 1.56362 1.81211 2.09872 1.90169 2.02816 2.00410 1.78442 1.79732 2.00564 1.92024 1.94658 1.99353 1.78849 1.79429 2.02249 1.90356 1.96261 1.97584 1.66221 1.97707 1.97249 1.97588 1.96857 1.90064 1.82286 2.19057 2.26913 2.23105 2.22972 1.82215 2.14674 1.94606 2.19039 -0.00136 -1.89083 2.24307 1.88252 -0.00696 -2.15623 -2.26088 2.13283 -0.01645 1.29886 -0.58396 -2.83854 -0.34998 -2.23280 1.79580 -2.69304 1.70732 -0.54726 0.00683 -1.92930 2.07265 1.81915 -0.11697 -2.39820 -2.14269 2.20437 -0.07686 -1.29737 0.58522 2.82873 0.35949 2.24208 -1.79760 2.70344 -1.69715 0.54635 0.00686 1.91696 -2.09565 -1.80351 0.10659 2.37717 2.16368 -2.20942 0.06117 -1.29691 0.69582 2.87466 0.57388 2.56661 -1.53773 2.82064 -1.46982 0.70903 0.92460 2.98498 -1.12596 -0.91388 1.14650 -2.96444 -3.12347 -1.06309 1.10916 1.28214 -0.69294 -2.85743 -0.58512 -2.56020 1.55850 -2.83381 1.47430 -0.69019 -0.92264 -2.98398 1.13109 0.91941 -1.14192 2.97314 3.13823 1.07689 -1.09123 -0.00684 -1.83055 2.15584 1.81555 -0.00816 -2.30496 -2.13245 2.32702 0.03023 0.56269 -2.54389 -1.08798 2.08863 2.87116 -0.23543 2.57012 -0.54787 -2.06546 1.09973 0.24411 -2.87388 0.00670 1.89967 -2.17681 -1.89368 -0.00071 2.20600 2.15865 -2.23157 -0.02486 -0.80421 2.30017 1.08761 -2.09119 -2.99094 0.11344 -2.32524 0.79277 2.06890 -1.09627 -0.13021 2.98781 3.12598 -0.01449 0.02866 -3.11181 0.00041 -0.00049 0.00002 0.00006 0.00007 0.00003 0.00004 0.00004 0.00002 0.00005 0.00015 0.00007 -0.00002 0.00010 0.00009 0.00000 -0.00002 0.00003 -0.00005 0.00008 0.00011 -0.00001 0.00002 0.00005 0.00005 0.00002 0.00003 0.00011 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00003 -0.00003 -0.00001 -0.00006 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00007 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00007 -0.00004 -0.00001 0.00002 -0.00001 0.00004 0.00006 -0.00008 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00004 -0.00005 0.00009 -0.00004 -0.00001 -0.00010 0.00011 0.00000 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00003 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00004 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00002 0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00003 -0.00004 0.00003 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0.00020 0.00056 -0.00064 0.00018 0.00054 0.00010 0.00032 0.00013 0.00035 0.00005 0.00027 -0.00076 -0.00022 -0.00121 -0.00066 -0.00102 -0.00048 0.00057 0.00032 0.00031 0.00006 0.00163 -0.00043 -0.00030 0.00027 0.00017 0.00007 0.00012 0.00004 0.00005 0.00002 0.00045 0.00017 -0.00025 0.00023 0.00020 0.00007 -0.00008 0.00005 -0.00023 0.00017 0.00058 -0.00017 0.00002 0.00001 0.00011 0.00005 0.00006 0.00002 -0.00002 -0.00004 0.00015 -0.00003 0.00011 -0.00011 -0.00002 0.00031 -0.00003 0.00014 0.00020 -0.00039 -0.00009 -0.00040 0.00008 -0.00020 0.00007 0.00030 0.00009 -0.00053 -0.00005 -0.00042 0.00012 0.00030 0.00046 -0.00019 0.00012 -0.00001 -0.00001 -0.00002 0.00007 0.00006 0.00019 -0.00044 -0.00020 0.00004 0.00028 -0.00013 0.00052 -0.00026 -0.00020 -0.00007 0.00013 0.00014 0.00069 -0.00075 -0.00021 -0.00038 0.00056 0.00003 0.00001 0.00002 -0.00004 -0.00008 0.00005 -0.00016 -0.00006 0.00023 -0.00001 0.00039 -0.00034 -0.00037 -0.00099 0.00137 -0.00008 -0.00030 -0.00023 0.00007 -0.00016 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0.00052 0.00021 0.00034 0.00003 3.45208 2.36562 2.98578 2.96068 2.99601 2.07779 2.97801 2.97958 2.07749 2.97331 2.92372 2.08048 2.96030 2.92500 2.08098 3.03772 2.87115 2.07726 2.89043 2.07501 3.05056 2.86942 2.07813 2.90145 2.07731 2.08721 2.08901 2.54377 2.06301 1.79961 1.57560 2.07200 1.87445 2.01944 2.06036 1.79531 1.58336 2.07298 1.87847 2.01067 2.06361 1.76272 1.80656 2.01205 1.82186 1.98366 2.04395 1.76745 1.80175 2.00660 1.82151 1.99243 2.04140 1.56049 1.80995 2.07377 1.92780 2.00541 2.02759 1.56368 1.81231 2.09828 1.90149 2.02820 2.00438 1.78429 1.79784 2.00538 1.92004 1.94651 1.99366 1.78863 1.79499 2.02174 1.90335 1.96223 1.97640 1.66223 1.97708 1.97251 1.97585 1.96849 1.90069 1.82269 2.19052 2.26935 2.23104 2.23011 1.82181 2.14636 1.94507 2.19176 -0.00143 -1.89114 2.24285 1.88259 -0.00711 -2.15631 -2.26075 2.13273 -0.01647 1.29905 -0.58374 -2.83837 -0.34997 -2.23276 1.79579 -2.69302 1.70738 -0.54725 0.00698 -1.92910 2.07266 1.81932 -0.11676 -2.39818 -2.14259 2.20452 -0.07691 -1.29738 0.58516 2.82894 0.35961 2.24215 -1.79726 2.70327 -1.69737 0.54641 0.00702 1.91693 -2.09544 -1.80369 0.10623 2.37705 2.16395 -2.20932 0.06149 -1.29686 0.69578 2.87502 0.57391 2.56655 -1.53740 2.82104 -1.46950 0.70973 0.92433 2.98468 -1.12616 -0.91377 1.14658 -2.96426 -3.12387 -1.06352 1.10882 1.28218 -0.69296 -2.85821 -0.58489 -2.56003 1.55791 -2.83449 1.47357 -0.69169 -0.92233 -2.98367 1.13141 0.91918 -1.14217 2.97292 3.13882 1.07748 -1.09062 -0.00699 -1.83092 2.15523 1.81545 -0.00848 -2.30552 -2.13248 2.32678 0.02974 0.56234 -2.54439 -1.08817 2.08829 2.87094 -0.23579 2.57224 -0.54730 -2.06326 1.10039 0.24643 -2.87311 0.00652 1.90025 -2.17595 -1.89430 -0.00058 2.20641 2.15806 -2.23141 -0.02441 -0.80409 2.30044 1.08776 -2.09090 -2.99095 0.11359 -2.32697 0.79259 2.06680 -1.09683 -0.13205 2.98751 3.12650 -0.01428 0.02900 -3.11178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000488 0.000054 0.004541 0.000517 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.309742e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 14 14 13 4 5 7 15 6 8 16 9 11 17 10 11 18 8 12 19 13 20 10 12 21 13 22 23 24 14 25 1.8259 1.2521 1.5802 1.5666 1.5853 1.0995 1.5758 1.5767 1.0993 1.5734 1.5469 1.1009 1.5667 1.5477 1.1011 1.6075 1.5194 1.0992 1.5297 1.098 1.614 1.5185 1.0997 1.5354 1.0992 1.1045 1.1054 1.3461 1.0917 -DE/DX = 0.0004|-DE/DX = -0.0005|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 4 4 4 5 5 7 3 3 3 6 6 8 3 3 3 9 9 11 4 4 4 10 10 11 3 3 3 8 8 12 4 4 4 7 7 13 5 5 5 10 10 12 6 6 6 9 9 13 5 5 5 6 6 23 7 7 9 2 2 8 1 1 12 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 5 7 15 7 15 15 6 8 16 8 16 16 9 11 17 11 17 17 10 11 18 11 18 18 8 12 19 12 19 19 7 13 20 13 20 20 10 12 21 12 21 21 9 13 22 13 22 22 6 23 24 23 24 24 9 14 14 8 10 10 12 25 25 103.1124 90.2668 118.7185 107.3916 115.7112 118.0514 102.8461 90.7212 118.765 107.6168 115.225 118.2415 101.0189 103.5037 115.2936 104.3809 113.6383 117.1041 101.2975 103.2353 114.9941 104.358 114.1403 116.9373 89.4205 103.6961 118.8189 110.455 114.9026 116.1685 89.5888 103.8263 120.2475 108.9587 116.2052 114.8263 102.2397 102.9788 114.9145 110.0217 111.5309 114.2209 102.4729 102.8055 115.88 109.0659 112.4492 113.2073 95.2374 113.2779 113.0153 113.2098 112.7905 108.8987 104.442 125.5105 130.0113 127.8298 127.7534 104.4014 122.9989 111.501 125.5 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 5 5 5 7 7 7 15 15 15 4 4 4 7 7 7 15 15 15 4 4 4 5 5 5 15 15 15 3 3 3 8 8 8 16 16 16 3 3 3 6 6 6 16 16 16 3 3 3 11 11 11 17 17 17 3 3 3 9 9 9 17 17 17 4 4 4 11 11 11 18 18 18 4 4 4 10 10 10 18 18 18 3 3 3 12 12 12 19 19 19 3 3 8 8 19 19 4 4 7 7 20 20 5 5 5 12 12 12 21 21 21 5 5 10 10 21 21 6 6 9 9 22 22 7 7 9 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 6 8 16 6 8 16 6 8 16 9 11 17 9 11 17 9 11 17 8 12 19 8 12 19 8 12 19 10 11 18 10 11 18 10 11 18 7 13 20 7 13 20 7 13 20 10 12 21 10 12 21 10 12 21 6 23 24 6 23 24 6 23 24 9 13 22 9 13 22 9 13 22 5 23 24 5 23 24 5 23 24 4 13 20 4 13 20 4 13 20 9 14 9 14 9 14 2 10 2 10 2 10 6 13 22 6 13 22 6 13 22 7 14 7 14 7 14 2 8 2 8 2 8 1 25 1 -0.0778 -108.3368 128.5187 107.8604 -0.3987 -123.5432 -129.5389 122.202 -0.9425 74.4195 -33.4583 -162.6361 -20.0524 -127.9302 102.892 -154.3 97.8222 -31.3557 0.391 -110.5405 118.7544 104.2298 -6.7018 -137.4069 -122.7673 126.3011 -4.404 -74.3338 33.5307 162.0741 20.5972 128.4617 -102.9949 154.8959 -97.2397 31.3038 0.3932 109.8335 -120.0716 -103.3333 6.107 136.2019 123.9695 -126.5902 3.5047 -74.3074 39.8674 164.7061 32.8811 147.0559 -88.1055 161.6108 -84.2144 40.6243 52.9756 171.0265 -64.5127 -52.3616 65.6894 -169.8498 -178.9618 -60.9108 63.55 73.4615 -39.7024 -163.7184 -33.5246 -146.6885 89.2955 -162.3652 84.471 -39.5451 -52.8635 -170.9693 64.8066 52.6784 -65.4274 170.3484 179.8072 61.7013 -62.5228 -0.3919 -104.8829 123.5205 104.0232 -0.4677 -132.0643 -122.1805 133.3285 1.7319 32.24 -145.754 -62.3364 119.6696 164.5051 -13.4889 147.2572 -31.3906 -118.3422 63.01 13.9864 -164.6614 0.384 108.8429 -124.7218 -108.4996 -0.0407 126.3946 123.6815 -127.8596 -1.4242 -46.0779 131.7901 62.3156 -119.8165 -171.3682 6.4997 -133.2267 45.4225 118.5393 -62.8115 -7.4603 171.1889 179.1056 -0.8304 1.6422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 195.58079999999995 AuxInfo=1/0/N:11,14,5,6,12,9,3,4,7,10,8,13,1,2/CRV:2.3,5.3,12.3,14.1/rA:25ClO1CCCCCCCCCC3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4s7;s5;s6s9;s5s6;s7s9;s2s8s10;s1s12;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.962799 0.000000 4.963684 4.403958 0.000000 5.739709 3.617419 1.535086 0.000000 4.411085 4.573480 1.554882 2.413843 0.000000 5.612408 3.433847 2.418064 1.558379 2.223808 0.000000 4.093778 3.627546 1.552483 2.200249 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2.315492 3.092785 3.408715 3.988310 3.071232 3.298291 4.225114 4.382613 0.000000 6.971625 4.335474 2.318908 1.099335 3.340963 2.273401 3.100014 2.309743 3.983872 3.412432 3.064353 4.225206 3.304978 5.503108 2.637540 0.000000 4.572535 5.634415 2.267092 3.467118 1.100850 3.339328 3.202391 4.155464 2.253093 3.475492 2.270817 2.907875 4.466689 3.833351 2.570565 4.247787 0.000000 6.662222 3.772756 3.466811 2.271995 3.338751 1.101104 4.151210 3.204744 3.479518 2.253405 2.269787 4.464966 2.918577 5.737510 4.252291 2.566511 4.347041 0.000000 4.614993 4.238903 2.324126 3.064921 3.457810 4.216214 1.099211 2.297868 3.407328 3.971155 4.616722 2.233811 3.414283 2.798854 2.633299 3.697133 3.925655 5.144145 0.000000 5.922065 2.769166 3.085305 2.331437 4.227231 3.465077 2.312606 1.097958 3.972387 3.419322 4.626361 3.428958 2.226157 4.305798 3.710940 2.650702 5.157372 3.928579 2.555353 0.000000 2.914463 4.167395 3.431485 3.953552 2.267744 3.266855 3.406540 3.950446 1.099687 2.262080 3.000306 2.210291 3.364561 2.837614 4.331890 5.016288 2.574039 4.148133 4.332471 5.001895 0.000000 4.645603 2.738290 3.961592 3.441897 3.283281 2.272881 3.940265 3.419327 2.273347 1.099204 3.015929 3.362846 2.212630 4.268395 5.028378 4.338806 4.159153 2.586303 4.996483 4.330866 2.437456 0.000000 5.808829 5.246608 3.452776 3.457232 2.227844 2.227709 4.478403 4.484591 2.777739 2.770659 1.104481 4.203844 4.212349 5.340243 4.094388 4.088776 2.682910 2.684893 5.510797 5.519559 2.913355 2.931298 0.000000 6.689053 5.685114 2.742339 2.742438 2.225334 2.223257 4.184987 4.182252 3.468036 3.461541 1.105424 4.500925 4.504166 5.776150 3.000387 2.986921 2.694638 2.683912 5.058120 5.066333 4.036840 4.049126 1.797983 0.000000 2.446822 4.592091 4.210837 5.042685 4.444092 5.558377 2.883715 4.028073 3.598505 4.570189 5.809475 2.170376 4.188529 1.091706 4.760888 5.966150 4.631878 6.534918 2.708130 4.450650 3.924452 5.219758 6.324558 6.580670 0.000000 1.0694715 0.5331625 0.4681775 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= 168 169 169 169 169 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 30707 LenC2= 5801 LenP2D= 20560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.53D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 169 169 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -998.037965731505 -998.044966108019 -0.007000376514 -998.254920235551 -0.209954127532 -998.256971020620 -0.002050785069 -998.285094924495 -0.028123903875 -998.288047449084 -0.002952524589 -998.288224520426 -0.000177071341 -998.288237398335 -0.000012877909 -998.288380793949 -0.000143395614 -998.288380967563 -0.000000173614 -998.288380996287 -0.000000028724 -998.288381107477 -0.000000111190 -998.288381138399 -0.000000030922 -998.288381138804 -0.000000000405 -998.288381138837 -0.000000000033 -998.288381138836 0.000000000001 -998.288381139 16 9.952428088566e+02 -4.381356495348e+03 1.370256651754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03317692e+00 -1.29764543e+00 -5.85836523e-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 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.036039843 -0.005015189 0.039288816 -0.008667960 0.044325151 -0.000425333 -0.001437612 -0.014100673 -0.000922103 0.005082407 0.011688604 0.007138575 -0.000696448 -0.021871311 -0.004263390 0.017947214 0.005316715 0.007582868 -0.002993969 0.001517693 -0.003250497 0.003335101 0.022673727 0.007066629 -0.000362892 -0.010627395 -0.007101998 0.013933040 0.003131553 -0.009233678 0.005912880 -0.006313356 0.004101578 -0.004939293 0.008097584 0.000264996 0.001155664 -0.047095169 -0.019459533 0.012848722 0.003808119 -0.027148052 -0.001508019 -0.007219940 -0.000808373 0.007057758 0.003079433 0.002047563 -0.004661563 -0.004574070 0.001912338 0.004053602 0.004203203 0.004112153 -0.004630010 0.003880726 -0.003061730 -0.003642848 0.007520943 -0.002672929 -0.005946069 0.001361942 0.002145514 -0.002085000 0.002711070 0.004382863 0.001280929 -0.002536097 0.006261102 0.005737746 -0.004646647 0.000058192 -0.000733537 0.000683385 -0.008015571 0.047095169 0.012410824 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -998.306672590343 -998.306867036453 -0.000194446110 -998.306806451753 0.000060584700 -998.306881259112 -0.000074807359 -998.306883610383 -0.000002351271 -998.307040756707 -0.000157146324 -998.307041030669 -0.000000273962 -998.307040951534 0.000000079135 -998.307041076383 -0.000000124849 -998.307041081336 -0.000000004953 -998.307041081575 -0.000000000239 -998.307041081716 -0.000000000141 -998.307041081720 -0.000000000004 -998.307041082 13 9.943548164684e+02 -4.349916681271e+03 1.355084883548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 -100.700586 -18.761214 -9.988852 -9.955895 -9.930378 -9.928129 -9.926710 -9.920026 -9.918739 -9.918327 -9.918213 -9.917738 -9.916624 -9.906826 -9.179407 -7.004965 -6.991703 -6.991155 -0.955201 -0.852863 -0.785580 -0.742069 -0.724619 -0.703218 -0.648111 -0.605490 -0.588942 -0.565185 -0.526488 -0.510445 -0.488556 -0.473641 -0.448077 -0.442101 -0.424780 -0.410923 -0.394717 -0.389741 -0.384793 -0.365668 -0.334209 -0.331383 -0.322447 -0.316921 -0.310225 -0.305940 -0.300800 -0.294868 -0.283757 -0.281588 -0.270872 -0.262666 -0.218340 -0.196107 -0.071058 -0.039350 -0.012865 0.050146 0.074340 0.076014 0.079460 0.102986 0.105829 0.111246 0.119406 0.123797 0.134285 0.141454 0.143037 0.152843 0.161281 0.175570 0.182255 0.191164 0.194177 0.203425 0.205039 0.213390 0.218261 0.219888 0.236521 0.252151 0.267567 0.274663 0.282769 0.297362 0.301345 0.320578 0.328887 0.337000 0.359699 0.359956 0.366005 0.369215 0.379398 0.388659 0.407896 0.410579 0.416642 0.430195 0.432705 0.442257 0.475206 0.477902 0.488618 0.492784 0.497078 0.502097 0.527748 0.532935 0.551618 0.554312 0.562589 0.586562 0.607395 0.616464 0.629447 0.635846 0.654730 0.683141 0.702708 0.709438 0.744644 0.756252 0.786810 0.800023 0.869139 0.891005 0.901055 0.938039 0.961588 0.995291 1.004435 1.026540 1.041532 1.067835 1.085294 1.105502 1.136322 1.149128 1.164824 1.187315 1.201795 1.241847 1.265365 1.294320 1.305009 1.332416 1.417546 1.489030 1.561829 1.696969 5.880565 5.912578 5.918773 8.750677 22.349611 22.484239 22.512488 22.592222 22.606307 22.624758 22.630850 22.658779 22.662547 22.672326 22.702540 22.725109 41.544728 217.640945 137.017006 29.116704 15.955156 15.955860 15.957304 15.953957 15.957300 15.958128 15.956304 15.956459 15.957249 15.957873 15.957417 15.956886 21.398248 20.479559 20.497438 20.497710 2.653885 1.272464 2.405118 1.477150 1.751135 1.521900 1.779186 1.515296 1.553581 1.640342 1.262498 1.347064 0.997987 1.417785 1.384303 1.164619 1.178650 1.230068 1.650775 1.722247 1.272464 1.538129 1.579953 1.612976 1.415975 1.344687 1.448527 1.581226 1.428205 1.762657 1.440942 1.484639 1.655553 2.178402 1.756537 2.263932 2.117519 1.625214 2.613919 1.220684 1.291922 1.346232 1.157238 1.342865 1.301667 1.288628 1.308233 1.116691 1.330489 1.400574 1.374448 1.379267 1.412545 1.412716 1.449340 1.432140 1.609515 1.400907 1.517067 1.641699 1.515431 1.485114 1.555461 1.558221 1.415102 1.337361 1.651746 1.261462 1.553315 1.198592 1.712773 1.468972 1.602634 1.756041 2.022604 1.741284 2.408680 2.700466 2.346601 2.113192 2.586400 2.274806 1.950599 2.791484 2.436805 2.425545 2.299975 2.106153 2.077128 1.885426 1.981963 2.299274 2.239942 1.907504 2.022828 1.884661 2.002157 1.861846 2.007555 1.872427 2.333919 1.861392 2.819067 2.599817 2.446421 2.515591 2.755828 2.539888 2.753613 2.929722 2.987312 2.682742 3.022888 3.058451 3.161642 3.056576 3.285787 3.370776 3.167090 3.103792 3.065367 3.049953 2.813598 2.998607 2.829097 2.751402 2.798924 2.815470 3.065190 2.997495 2.912928 3.020162 3.040317 5.153640 16.518082 16.575559 16.517656 34.820484 57.413270 57.410133 57.415022 57.409041 57.411645 57.404607 57.410049 57.395799 57.375722 57.377756 57.380634 57.402125 105.843220 561.842379 9.943548164684D+02 PT1028.900S 2017-07-21T19:16:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O C C C C C C C C C C C C H H H H H H H H H H H 0.006814 -0.131088 -0.258575 -0.248413 -0.229023 -0.226913 -0.435090 -0.330492 -0.428131 -0.353465 -0.527095 0.757079 0.096813 -0.813050 0.289950 0.294240 0.283763 0.281775 0.287917 0.286549 0.316020 0.309596 0.244300 0.239034 0.287482 0.00000 -9.92813 -9.92671 -9.92003 -9.91874 -9.91833 -9.91821 -9.91774 -9.91662 -9.90683 -9.17941 -7.00496 -6.99170 -6.99116 -0.95520 -0.85286 -0.78558 -0.74207 -0.72462 -0.70322 -0.64811 -0.60549 -0.58894 -0.56519 -0.52649 -0.51044 -0.48856 -0.47364 -0.44808 -0.44210 -0.42478 -0.41092 -0.39472 -0.38974 -0.38479 -0.36567 -0.33421 -0.33138 -0.32245 -0.31692 -0.31023 -0.30594 -0.30080 -0.29487 -0.28376 -0.28159 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0.45618 0.21352 -1.43842 0.81220 0.40287 -0.22875 -1.81916 0.47044 -0.18944 -0.00101 0.01379 -1.06241 0.12405 0.66304 0.09511 0.06176 0.32786 -0.16414 -0.88273 -0.70189 -1.14806 0.28650 0.26674 1.82557 -0.12050 1.09984 0.32688 3.01150 -0.24694 -1.15883 -0.08602 1.68369 -0.74780 0.27511 -0.77005 -0.03322 0.00391 0.02624 -0.13628 -0.40358 -0.09644 -0.06317 0.00055 -0.00161 -0.01645 -0.01812 -0.01296 0.10171 0.02788 0.05660 0.11723 0.03815 0.00781 -0.08461 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22403 0.97431 1.01105 1.08885 0.91967 1.79450 1.80187 1.79110 0.22798 0.22796 0.22829 0.81771 0.90573 0.77400 0.81436 0.97289 0.73486 1.13256 0.85911 0.98274 0.84443 0.95659 1.07016 1.33669 0.33034 0.22289 0.42180 1.17440 0.81404 0.72392 0.58958 0.83822 0.87018 0.88043 0.06909 0.14761 0.13407 1.17439 0.81408 0.72272 0.59180 0.89142 0.83665 0.86254 0.21212 0.05652 0.07436 1.17439 0.81406 0.72640 0.59055 0.85343 0.90153 0.84345 0.07308 0.21631 0.02638 1.17438 0.81408 0.72522 0.59903 0.88047 0.86469 0.85345 0.15314 0.10781 0.04982 1.17438 0.81398 0.72325 0.66339 0.85279 0.83098 0.91335 0.16133 0.09406 0.19818 1.17435 0.81400 0.72594 0.61815 0.83484 0.88036 0.89783 0.06728 0.14715 0.16657 1.17436 0.81398 0.71994 0.67911 0.87135 0.83204 0.90271 0.17779 0.08784 0.16098 1.17435 0.81400 0.72264 0.63329 0.83825 0.86052 0.91606 0.03908 0.07488 0.25893 1.17432 0.81418 0.72667 0.62697 0.88056 0.86028 0.91393 0.15720 0.10227 0.23930 1.17441 0.81391 0.75605 0.31560 0.91770 0.77731 0.88263 -0.30014 0.16239 -0.25971 1.17471 0.81370 0.79537 0.36075 0.66212 0.85725 0.91386 0.17474 0.05794 0.07998 1.17448 0.81401 0.73489 0.88230 0.89307 0.84022 0.81932 0.10285 0.29108 0.20778 0.51875 0.20783 0.51848 0.20414 0.51722 0.20944 0.51715 0.21184 0.51680 0.20102 0.51443 0.19265 0.51566 0.17761 0.51545 0.18708 0.51396 0.24936 0.51339 0.25589 0.50902 0.21213 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 Cl O C C C C C C C C C C C C H H H H H H H H H H H -0.052988 -0.157307 -0.241560 -0.236602 -0.219564 -0.222114 -0.425706 -0.326480 -0.420100 -0.332019 -0.495691 0.759850 0.109582 -0.759997 0.273424 0.277379 0.273344 0.271011 0.282175 0.292917 0.306732 0.297464 0.236679 0.230716 0.278855 0.00000 1.19227326e+00 -1.35329780e+00 -6.31990595e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0305 -3.4397 -1.6064 4.8576 -90.8618 -99.1658 -81.2814 -0.2159 3.7559 -2.2775 -0.4255 -8.7294 9.1549 -0.2159 3.7559 -2.2775 104.9827 -25.1899 -18.6864 32.3352 11.9680 -18.8628 21.3392 7.0123 -10.8748 1.6250 -2079.8615 -957.5939 -551.6424 -32.6353 102.4944 -12.6236 11.2561 70.4808 22.7942 -478.8937 -408.8652 -233.2994 8.3268 18.0755 -2.9168 0 -998.3070411 6.211E-9 1.378E-4 -0.316325,-6.4901232,6.8064482,-0.1605447,2.7923862,-1.6932599 C01 [X(C12H11Cl1O1)] 1.1922733 -1.3532978 -0.6319906 @ -0.000280512 -0.000020991 0.000295338 0.000117105 -0.000458127 -0.000145146 0.000057603 0.000104960 -0.000060775 -0.000084708 -0.000054452 0.000039437 -0.000069614 -0.000122514 0.000102334 0.000065419 0.000012237 0.000220359 -0.000111914 0.000055695 0.000055976 -0.000087996 -0.000041479 0.000082366 -0.000123770 0.000003333 -0.000179131 0.000096254 0.000040327 -0.000294209 0.000096859 -0.000079531 0.000085933 0.000073081 0.000022910 0.000112231 -0.000165994 0.000566721 0.000112167 0.000281206 0.000077362 -0.000412749 0.000007192 -0.000033159 -0.000012952 0.000033707 0.000020613 0.000012656 -0.000020337 -0.000074770 -0.000029919 0.000077050 0.000070869 -0.000027760 -0.000006651 -0.000006151 -0.000026118 0.000068228 0.000017315 -0.000077320 0.000007142 -0.000028743 0.000015413 0.000065896 -0.000059069 0.000079862 -0.000014359 0.000003752 0.000028487 0.000019458 -0.000012683 -0.000006951 -0.000100346 -0.000004428 0.000030472 195.58079999999995 AuxInfo=1/0/N:11,14,5,6,12,9,3,4,7,10,8,13,1,2/CRV:2.3,5.3,12.3,14.1/rA:25ClO1CCCCCCCCCC3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4s7;s5;s6s9;s5s6;s7s9;s2s8s10;s1s12;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000145255 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H11ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.58079999999995 0 1 AuxInfo=1/0/N:11,14,5,6,12,9,3,4,7,10,8,13,1,2/CRV:2.3,5.3,12.3,14.1/rA:25ClO1CCCCCCCCCC3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4s7;s5;s6s9;s5s6;s7s9;s2s8s10;s1s12;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31598.inp" -scrdir="/scratch/" chk=000145255-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 000145255 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 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000520 0.000165 0.010426 0.002598 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.673277e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1002.1699944314 170 392 170 54 54 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 25 25 25 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 0 195.58079999999995 AuxInfo=1/0/N:11,14,5,6,12,9,3,4,7,10,8,13,1,2/CRV:2.3,5.3,12.3,14.1/rA:25ClO1CCCCCCCCCC3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4s7;s5;s6s9;s5s6;s7s9;s2s8s10;s1s12;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.015985 0.000000 5.119166 4.404977 0.000000 5.893202 3.608505 1.580164 0.000000 4.549380 4.652415 1.566579 2.464600 0.000000 5.743280 3.521885 2.467267 1.575830 2.285943 0.000000 4.248570 3.559216 1.585331 2.243551 2.540099 3.181698 0.000000 5.181339 2.501376 2.246248 1.576704 3.185998 2.544243 1.607453 0.000000 3.337445 3.571302 2.423214 2.903601 1.573394 2.480234 2.401104 2.902624 0.000000 4.456575 2.505805 2.906287 2.430006 2.481376 1.566654 2.897234 2.421892 1.613980 0.000000 5.729527 4.830895 2.445183 2.448566 1.546931 1.547721 3.621712 3.624922 2.465275 2.460167 0.000000 2.796980 3.495110 2.441815 3.181961 2.419642 3.445651 1.519391 2.568953 1.518521 2.566918 3.666100 0.000000 4.693639 1.252062 3.185184 2.445130 3.451010 2.424473 2.553728 1.529676 2.565396 1.535377 3.672783 2.635536 0.000000 1.825903 4.111117 3.677989 4.487209 3.607427 4.750246 2.548823 3.646875 2.597366 3.679771 4.924301 1.346096 3.581798 0.000000 5.860832 5.422529 1.099480 2.318491 2.271017 3.349963 2.315492 3.092785 3.408714 3.988309 3.071231 3.298290 4.225114 4.382613 0.000000 6.971625 4.335474 2.318908 1.099335 3.340962 2.273402 3.100014 2.309742 3.983872 3.412431 3.064353 4.225205 3.304977 5.503107 2.637539 0.000000 4.572535 5.634414 2.267092 3.467117 1.100850 3.339327 3.202390 4.155463 2.253093 3.475492 2.270817 2.907874 4.466688 3.833351 2.570564 4.247787 0.000000 6.662222 3.772756 3.466811 2.271994 3.338751 1.101104 4.151210 3.204744 3.479518 2.253404 2.269787 4.464966 2.918577 5.737510 4.252290 2.566511 4.347041 0.000000 4.614993 4.238903 2.324126 3.064922 3.457809 4.216214 1.099211 2.297868 3.407328 3.971154 4.616722 2.233811 3.414282 2.798853 2.633300 3.697133 3.925655 5.144145 0.000000 5.922065 2.769167 3.085306 2.331438 4.227231 3.465077 2.312606 1.097958 3.972387 3.419322 4.626362 3.428958 2.226157 4.305798 3.710939 2.650702 5.157372 3.928579 2.555353 0.000000 2.914464 4.167395 3.431486 3.953552 2.267744 3.266855 3.406540 3.950447 1.099687 2.262080 3.000306 2.210292 3.364561 2.837615 4.331890 5.016288 2.574039 4.148133 4.332471 5.001895 0.000000 4.645603 2.738290 3.961593 3.441897 3.283281 2.272881 3.940265 3.419328 2.273347 1.099205 3.015929 3.362846 2.212631 4.268395 5.028378 4.338807 4.159152 2.586303 4.996483 4.330867 2.437456 0.000000 5.808829 5.246607 3.452776 3.457231 2.227844 2.227708 4.478403 4.484590 2.777739 2.770659 1.104481 4.203844 4.212349 5.340243 4.094387 4.088776 2.682910 2.684893 5.510798 5.519559 2.913355 2.931298 0.000000 6.689053 5.685114 2.742339 2.742437 2.225334 2.223257 4.184987 4.182251 3.468036 3.461540 1.105424 4.500925 4.504166 5.776150 3.000387 2.986921 2.694638 2.683911 5.058120 5.066334 4.036840 4.049126 1.797983 0.000000 2.446822 4.592091 4.210837 5.042685 4.444091 5.558376 2.883714 4.028073 3.598505 4.570188 5.809474 2.170376 4.188529 1.091706 4.760888 5.966149 4.631877 6.534918 2.708129 4.450650 3.924452 5.219757 6.324557 6.580670 0.000000 C12H11ClO 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 0 195.58079999999995 AuxInfo=1/0/N:11,14,5,6,12,9,3,4,7,10,8,13,1,2/CRV:2.3,5.3,12.3,14.1/rA:25ClO1CCCCCCCCCC3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4s7;s5;s6s9;s5s6;s7s9;s2s8s10;s1s12;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0694717 0.5331625 0.4681775 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= 6105 NPrTT= 30707 LenC2= 5801 LenP2D= 20560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.53D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 169 169 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -998.086129556962 -998.075076292666 0.011053264296 -998.264048435578 -0.188972142912 -998.259958412547 0.004090023031 -998.300681997138 -0.040723584591 -998.306767750452 -0.006085753314 -998.307197990947 -0.000430240495 -998.307220478159 -0.000022487212 -998.307221339597 -0.000000861438 -998.306948283311 0.000273056286 -998.306948550100 -0.000000266789 -998.306948433816 0.000000116284 -998.306948619901 -0.000000186085 -998.306948636819 -0.000000016918 -998.306948637254 -0.000000000435 -998.306948637356 -0.000000000102 -998.306948637362 -0.000000000006 -998.306948637 17 9.943550870683e+02 -4.349917041862e+03 1.355085011725e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147891. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.03D-15 1.28D-09 XBig12= 2.16D+02 1.02D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.03D-15 1.28D-09 XBig12= 3.90D+01 1.93D+00. 75 vectors produced by pass 2 Test12= 8.03D-15 1.28D-09 XBig12= 2.67D-01 9.40D-02. 75 vectors produced by pass 3 Test12= 8.03D-15 1.28D-09 XBig12= 1.56D-04 1.07D-03. 54 vectors produced by pass 4 Test12= 8.03D-15 1.28D-09 XBig12= 3.24D-08 1.44D-05. 3 vectors produced by pass 5 Test12= 8.03D-15 1.28D-09 XBig12= 3.14D-12 1.41D-07. 3 vectors produced by pass 6 Test12= 8.03D-15 1.28D-09 XBig12= 1.30D-15 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 360 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.673 3.925 112.349 -2.241 2.600 107.173 259.438 10.900 204.446 -11.212 -1.049 189.823 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1366.800S 2017-07-21T19:22:37.000+02:00 -100.70059 -18.76120 -9.98885 -9.95591 -9.93037 -9.92814 -9.92672 -9.92002 -9.91873 -9.91831 -9.91820 -9.91773 -9.91661 -9.90683 -9.17941 -7.00497 -6.99171 -6.99116 -0.95520 -0.85285 -0.78558 -0.74207 -0.72462 -0.70322 -0.64811 -0.60548 -0.58894 -0.56518 -0.52649 -0.51044 -0.48854 -0.47364 -0.44808 -0.44210 -0.42478 -0.41092 -0.39471 -0.38974 -0.38479 -0.36567 -0.33421 -0.33138 -0.32245 -0.31692 -0.31023 -0.30594 -0.30080 -0.29487 -0.28376 -0.28158 -0.27087 -0.26267 -0.21835 -0.19610 -0.07105 -0.03936 -0.01287 0.05016 0.07436 0.07600 0.07947 0.10298 0.10586 0.11125 0.11941 0.12379 0.13429 0.14145 0.14304 0.15284 0.16128 0.17557 0.18225 0.19117 0.19418 0.20343 0.20504 0.21340 0.21825 0.21988 0.23652 0.25215 0.26757 0.27466 0.28278 0.29737 0.30136 0.32058 0.32888 0.33698 0.35971 0.35996 0.36596 0.36922 0.37938 0.38864 0.40790 0.41058 0.41665 0.43022 0.43271 0.44226 0.47520 0.47790 0.48863 0.49279 0.49708 0.50212 0.52773 0.53293 0.55160 0.55430 0.56258 0.58657 0.60740 0.61646 0.62942 0.63583 0.65468 0.68314 0.70272 0.70945 0.74464 0.75625 0.78676 0.80003 0.86918 0.89099 0.90106 0.93809 0.96164 0.99530 1.00442 1.02655 1.04156 1.06785 1.08529 1.10550 1.13634 1.14914 1.16482 1.18730 1.20179 1.24184 1.26538 1.29432 1.30501 1.33241 1.41756 1.48903 1.56184 1.69693 5.88059 5.91256 5.91875 8.75066 22.34961 22.48424 22.51249 22.59222 22.60631 22.62477 22.63085 22.65878 22.66255 22.67233 22.70254 22.72510 41.54474 217.64094 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 Cl O C C C C C C C C C C C C H H H H H H H H H H H -0.053015 -0.157293 -0.241469 -0.236469 -0.219370 -0.221982 -0.425703 -0.326427 -0.420064 -0.332050 -0.496035 0.759601 0.109562 -0.759906 0.273373 0.277282 0.273307 0.270990 0.282207 0.292869 0.306730 0.297479 0.236739 0.230786 0.278857 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 Cl O C C C C C C C C C C C C -0.053015 -0.157293 0.031904 0.040813 0.053936 0.049008 -0.143496 -0.033558 -0.113334 -0.034570 -0.028510 0.759601 0.109562 -0.481049 0.00000 -1.20960779e+00 -1.29030708e+00 7.24001926e-01 1.48672597e+02 3.92458218e+00 1.12348883e+02 -2.24101576e+00 2.59988700e+00 1.07173480e+02 -20.1791 -14.3601 -6.2141 -0.0026 -0.0016 -0.0010 56.7487 115.7845 127.5016 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.7302 115.7818 127.4852 230.6238 280.0049 337.6905 405.1137 430.6408 476.2036 488.0146 533.1327 575.2407 607.9304 649.0917 719.7565 728.2636 746.6026 766.8156 789.4969 802.2984 818.6533 819.9967 857.3351 860.1599 899.6837 907.7630 913.0116 939.3506 945.7968 955.0894 964.7899 983.3844 993.3061 1045.7739 1068.8890 1092.1389 1102.8064 1113.1774 1140.6560 1146.3368 1163.1420 1180.5422 1192.4629 1200.0207 1212.2142 1214.2210 1232.9231 1244.2091 1254.4947 1260.7103 1263.1216 1271.1044 1277.6114 1294.2073 1298.4388 1474.4637 1670.7072 1684.1940 3008.2339 3065.4892 3072.8720 3074.7820 3076.1178 3084.2659 3086.4064 3093.4097 3102.3084 3113.8709 3189.1126 10.4948 7.3423 7.1445 3.8980 6.7846 4.1577 2.3509 4.4827 4.6027 6.6486 5.0944 4.7612 6.2339 5.3307 6.4198 4.7621 4.2823 3.8553 1.6392 3.1367 2.3314 2.6382 2.5656 2.0971 2.5097 3.4994 2.5261 2.0320 1.7633 2.1360 2.7419 2.1083 1.4959 1.3901 1.9377 2.4326 1.0901 2.0615 1.9295 1.9311 1.7044 1.4902 1.4247 1.4344 1.8809 1.7501 1.3975 1.4285 1.5034 1.4399 1.5891 1.7402 1.6272 1.6791 1.6440 1.0993 11.2171 9.2391 1.0599 1.0883 1.0905 1.1030 1.0895 1.0891 1.0907 1.0915 1.0912 1.0950 1.0962 0.0199 0.0580 0.0684 0.1222 0.3134 0.2793 0.2273 0.4898 0.6150 0.9329 0.8531 0.9283 1.3574 1.3233 1.9595 1.4881 1.4064 1.3356 0.6020 1.1896 0.9206 1.0452 1.1111 0.9142 1.1969 1.6990 1.2407 1.0564 0.9293 1.1480 1.5037 1.2013 0.8696 0.8957 1.3044 1.7095 0.7811 1.5051 1.4792 1.4951 1.3586 1.2237 1.1936 1.2170 1.6285 1.5202 1.2516 1.3029 1.3940 1.3484 1.4938 1.6566 1.5649 1.6570 1.6330 1.4080 18.4472 15.4406 5.6510 6.0254 6.0669 6.1439 6.0739 6.1042 6.1214 6.1539 6.1876 6.2554 6.5685 0.9703 0.3474 1.8453 1.5025 1.4260 2.5916 2.2396 0.8066 3.2721 0.8938 1.9287 3.7501 1.7821 5.1984 57.7862 8.6522 0.7537 1.4519 36.0437 9.7137 16.1335 0.8956 8.2379 2.9932 0.3309 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