Gaussian 09 GINC-KIMIK2028 CBGUSER 000279516 EM64L-G09RevD.01 22-Mar-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 317.0600999999998 0 1 AuxInfo=1/0/N:21,20,12,17,13,14,9,10,11,19,18,8,16,15,1,2,7,6,5,4,3/E:(5,6)(7,8)(15,16)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:38ClClOOO1O1NC3CCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s8;s1s9;s2s10;s3s11;s4s15;s12s16;s3s5;s4s6;s18;s19;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20862.inp" -scrdir="/scratch/" chk=000279516.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 000279516 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 35 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 20 20 20 21 21 21 13 14 15 18 16 19 18 19 8 9 10 11 12 13 22 23 14 24 25 15 26 17 27 28 29 30 31 16 17 32 20 21 33 34 35 36 37 38 1.7932 1.7914 1.3898 1.3972 1.3985 1.3956 1.2015 1.202 1.3966 1.4808 1.4793 1.4203 1.4213 1.529 1.1197 1.1174 1.5303 1.118 1.1184 1.3877 1.0916 1.3907 1.0856 1.1066 1.1087 1.106 1.1088 1.413 1.3969 1.0909 1.4871 1.4898 1.1037 1.102 1.1031 1.1013 1.1007 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 8 8 9 7 7 11 7 7 7 13 13 22 7 7 7 14 14 24 8 8 15 8 8 17 1 1 1 9 9 28 2 2 2 10 10 30 3 3 11 4 4 15 12 12 16 3 3 5 4 4 6 18 18 18 33 33 34 19 19 19 36 36 37 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 18 19 9 10 10 11 12 12 13 22 23 22 23 23 14 24 25 24 25 25 15 26 26 17 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 16 16 15 17 17 16 32 32 5 20 20 6 21 21 33 34 35 34 35 35 36 37 38 37 38 38 124.6 118.5601 121.6494 121.7172 116.6227 119.9496 120.7658 119.2842 111.8792 109.7591 109.5085 109.2801 110.7288 105.4851 112.0403 109.7262 109.3495 109.4853 110.6853 105.3356 119.3843 120.9394 119.6726 120.4832 120.6835 118.8331 109.9488 107.3268 107.4027 111.4042 112.2625 108.291 110.0205 107.2085 107.337 111.4581 112.1828 108.4232 125.2908 113.7618 120.9473 120.6258 119.3853 119.8362 120.0529 120.7474 119.1982 123.6585 106.3898 129.9509 123.0296 107.1604 129.8058 112.5957 110.8305 110.6148 107.9071 107.292 107.3833 110.6687 110.6871 112.407 107.2817 107.7108 107.8841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 15 15 19 19 16 16 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 7 7 12 12 7 7 11 11 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 26 26 8 8 27 27 3 3 11 11 4 4 15 15 3 3 3 5 5 5 4 4 4 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 15 15 18 18 16 16 19 19 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 11 16 5 20 15 17 6 21 11 12 11 12 13 22 23 13 22 23 14 24 25 14 24 25 15 26 15 26 17 27 17 27 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 3 16 3 16 16 32 16 32 4 17 4 17 12 32 12 32 33 34 35 33 34 35 36 37 38 36 37 38 3.2902 -176.7683 2.2014 -178.0958 -89.3403 95.1583 -1.8976 178.7811 1.0976 -179.1404 179.863 -0.375 -83.551 37.9375 153.293 97.6237 -140.8879 -25.5323 -83.2023 38.6319 153.7002 95.6221 -142.5436 -27.4754 179.8621 -0.8361 0.0965 179.3984 -179.8476 -0.0007 -0.084 179.7629 -78.2711 162.8752 41.2266 159.9647 41.1109 -80.5377 44.1915 -74.6623 163.6892 -80.9069 160.3063 38.5046 157.121 38.3343 -83.4675 41.4331 -77.3537 160.8446 179.2488 -0.6888 -0.062 -179.9996 0.6637 -179.7852 -179.1861 0.3651 5.8452 -178.6737 -174.2104 1.2707 174.2918 -5.2663 -1.2456 179.1963 -7.9122 -128.8877 112.1229 171.7652 50.7896 -68.1997 117.6991 -123.4953 -2.7808 -61.5603 57.2454 177.9599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 228 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 38 38 38 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= 14196 NPrTT= 70615 LenC2= 11944 LenP2D= 36850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.79D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00042 0.00204 0.00371 0.00417 0.00755 0.00864 0.00917 0.01261 0.01739 0.01845 0.01912 0.01978 0.01985 0.02079 0.02138 0.02172 0.02222 0.02355 0.02537 0.04096 0.04182 0.04379 0.04551 0.04779 0.05086 0.05396 0.05422 0.05465 0.05649 0.05753 0.06579 0.07281 0.07436 0.07568 0.09642 0.09706 0.13097 0.13664 0.14642 0.14846 0.15748 0.15864 0.15988 0.16008 0.16021 0.16031 0.16084 0.16110 0.16247 0.16517 0.16759 0.19675 0.21931 0.22153 0.22407 0.22481 0.23316 0.23584 0.23977 0.24703 0.24969 0.24995 0.25100 0.25381 0.25595 0.25881 0.26669 0.26929 0.29354 0.29809 0.30588 0.31698 0.31908 0.31978 0.32255 0.32741 0.32827 0.32953 0.33027 0.33033 0.33362 0.33411 0.33481 0.33553 0.33594 0.33808 0.34018 0.34420 0.34677 0.34698 0.35451 0.35585 0.39375 0.40342 0.40783 0.42632 0.43515 0.44703 0.45480 0.46314 0.47363 0.47824 0.49631 0.50706 0.83421 0.88114 1.03000 RFO step: Lambda=-2.55224511D-08. 1 2 0.00098669 0.00000089 0.00000084 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 3.58443 3.58026 2.68705 2.66750 2.69550 2.69039 2.35866 2.34887 2.65857 2.77909 2.77630 2.70323 2.70256 2.90161 2.09587 2.08313 2.90319 2.09654 2.08362 2.65920 2.05491 2.65961 2.06421 2.08047 2.07638 2.08141 2.07720 2.67748 2.65097 2.06800 2.85528 2.85585 2.08477 2.07734 2.08699 2.07754 2.08736 2.08383 2.19400 2.07863 2.11454 2.11097 2.05767 2.10021 2.12407 2.05890 2.00296 1.92240 1.89258 1.88078 1.91153 1.84736 2.00195 1.92049 1.89567 1.88369 1.91122 1.84437 2.10201 2.12441 2.05672 2.10616 2.11664 2.06038 1.93240 1.83714 1.83210 1.94550 1.97374 1.93485 1.93313 1.83513 1.83263 1.94675 1.97068 1.93743 2.18231 1.98985 2.11065 2.12672 2.07739 2.07619 2.11230 2.10215 2.06873 2.17900 1.89658 2.20760 2.15783 1.90062 2.22474 1.92730 1.91343 1.91056 1.92192 1.87519 1.91508 1.91706 1.91183 1.92736 1.91129 1.92396 1.87178 -0.18922 2.98155 0.10149 -3.03731 -1.12789 2.09620 -0.09093 3.04972 0.00619 -3.13958 -3.13781 -0.00041 -1.37121 0.75469 2.76873 1.77273 -2.38457 -0.37052 -1.38149 0.74603 2.75720 1.75777 -2.39790 -0.38673 -3.13563 -0.00421 0.00999 3.14142 3.13316 -0.00532 -0.01252 3.13218 -1.17466 3.06970 0.87579 2.96015 0.92132 -1.27259 0.95835 -1.08048 3.00880 -1.20550 3.04011 0.84415 2.93027 0.89270 -1.30326 0.93060 -1.10697 2.98025 -3.10601 0.00450 0.04536 -3.12731 0.00050 -3.13872 3.13908 -0.00015 0.03795 3.09711 -3.07578 -0.01663 3.07562 -0.06829 0.01411 -3.12981 -0.93393 -3.05453 1.12713 2.21051 0.08991 -2.01162 2.98628 -1.19700 0.86069 -0.15631 1.94360 -2.28190 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 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 -0.00001 -0.00007 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00009 -0.00006 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 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0.00003 -0.00002 0.00000 0.00007 0.00008 0.00003 0.00004 0.00008 0.00005 0.00006 0.00010 0.00003 0.00004 0.00009 0.00005 0.00005 0.00010 0.00011 0.00012 0.00016 0.00013 0.00013 0.00018 -0.00019 -0.00002 -0.00027 -0.00009 -0.00003 -0.00003 -0.00004 -0.00004 0.00019 0.00022 0.00003 0.00006 -0.00001 0.00000 -0.00004 -0.00003 -0.00085 -0.00081 -0.00099 -0.00088 -0.00084 -0.00102 -0.00271 -0.00308 -0.00301 -0.00294 -0.00330 -0.00323 0.00001 0.00002 0.00003 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00004 -0.00002 -0.00007 0.00005 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00004 0.00003 -0.00005 0.00003 -0.00001 -0.00001 0.00008 -0.00006 0.00005 -0.00007 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00005 -0.00002 0.00000 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-0.00010 -0.00007 -0.00032 -0.00028 -0.00026 0.00022 0.00022 -0.00005 -0.00005 -0.00010 -0.00007 0.00016 0.00020 -0.00015 -0.00014 -0.00008 -0.00007 -0.00005 0.00001 -0.00005 -0.00004 0.00002 0.00024 0.00024 0.00025 0.00017 0.00017 0.00018 0.00019 0.00019 0.00020 -0.00006 -0.00011 -0.00006 -0.00011 -0.00012 -0.00006 -0.00016 -0.00009 0.00009 0.00010 0.00015 0.00016 -0.00003 -0.00009 -0.00004 -0.00010 -0.00042 -0.00039 -0.00062 -0.00044 -0.00041 -0.00064 -0.00287 -0.00333 -0.00343 -0.00326 -0.00371 -0.00381 3.58436 3.58023 2.68711 2.66753 2.69552 2.69040 2.35864 2.34888 2.65857 2.77908 2.77626 2.70322 2.70257 2.90165 2.09586 2.08314 2.90318 2.09655 2.08361 2.65918 2.05491 2.65961 2.06422 2.08048 2.07639 2.08141 2.07720 2.67744 2.65098 2.06800 2.85530 2.85585 2.08481 2.07730 2.08699 2.07754 2.08744 2.08376 2.19383 2.07868 2.11452 2.11099 2.05767 2.10022 2.12408 2.05888 2.00302 1.92234 1.89262 1.88072 1.91153 1.84738 2.00198 1.92053 1.89565 1.88367 1.91117 1.84438 2.10200 2.12440 2.05674 2.10618 2.11662 2.06038 1.93245 1.83713 1.83212 1.94543 1.97376 1.93484 1.93313 1.83516 1.83263 1.94668 1.97071 1.93744 2.18219 1.98993 2.11069 2.12674 2.07739 2.07616 2.11229 2.10215 2.06874 2.17899 1.89652 2.20767 2.15782 1.90067 2.22469 1.92728 1.91343 1.91049 1.92190 1.87508 1.91530 1.91711 1.91161 1.92756 1.91100 1.92428 1.87171 -0.19012 2.98071 0.10232 -3.03650 -1.12720 2.09688 -0.09123 3.04905 0.00629 -3.13921 -3.13790 -0.00022 -1.37133 0.75448 2.76854 1.77279 -2.38458 -0.37052 -1.38162 0.74593 2.75713 1.75745 -2.39818 -0.38698 -3.13542 -0.00399 0.00994 3.14137 3.13305 -0.00539 -0.01236 3.13238 -1.17481 3.06956 0.87571 2.96008 0.92127 -1.27258 0.95830 -1.08051 3.00882 -1.20526 3.04035 0.84440 2.93044 0.89287 -1.30308 0.93079 -1.10678 2.98046 -3.10607 0.00439 0.04531 -3.12742 0.00038 -3.13878 3.13892 -0.00024 0.03805 3.09721 -3.07564 -0.01647 3.07559 -0.06839 0.01407 -3.12991 -0.93435 -3.05492 1.12651 2.21007 0.08950 -2.01225 2.98341 -1.20033 0.85726 -0.15956 1.93988 -2.28571 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000009 0.006072 0.000987 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.942809e-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 R37 R38 1 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 20 20 20 21 21 21 13 14 15 18 16 19 18 19 8 9 10 11 12 13 22 23 14 24 25 15 26 17 27 28 29 30 31 16 17 32 20 21 33 34 35 36 37 38 1.8968 1.8946 1.4219 1.4116 1.4264 1.4237 1.2481 1.243 1.4069 1.4706 1.4692 1.4305 1.4301 1.5355 1.1091 1.1023 1.5363 1.1094 1.1026 1.4072 1.0874 1.4074 1.0923 1.1009 1.0988 1.1014 1.0992 1.4169 1.4028 1.0943 1.511 1.5113 1.1032 1.0993 1.1044 1.0994 1.1046 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 16 8 8 9 7 7 11 7 7 7 13 13 22 7 7 7 14 14 24 8 8 15 8 8 17 1 1 1 9 9 28 2 2 2 10 10 30 3 3 11 4 4 15 12 12 16 3 3 5 4 4 6 18 18 18 33 33 34 19 19 19 36 36 37 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 18 19 9 10 10 11 12 12 13 22 23 22 23 23 14 24 25 24 25 25 15 26 26 17 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 16 16 15 17 17 16 32 32 5 20 20 6 21 21 33 34 35 34 35 35 36 37 38 37 38 38 125.7072 119.0968 121.1543 120.9499 117.8956 120.3331 121.7003 117.9662 114.7611 110.1457 108.4366 107.7608 109.5227 105.8461 114.7031 110.0359 108.614 107.9275 109.5049 105.6746 120.4362 121.7198 117.8415 120.6741 121.2743 118.0514 110.7183 105.2602 104.9714 111.4688 113.0868 110.8587 110.7604 105.145 105.0022 111.5403 112.9119 111.0064 125.0373 114.01 120.9314 121.8522 119.0256 118.9567 121.026 120.4446 118.5293 124.8476 108.6658 126.4864 123.6346 108.8974 127.468 110.4264 109.6313 109.467 110.1178 107.4404 109.7259 109.8393 109.5397 110.4298 109.5088 110.2351 107.2449 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 15 15 19 19 16 16 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 7 7 12 12 7 7 11 11 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 26 26 8 8 27 27 3 3 11 11 4 4 15 15 3 3 3 5 5 5 4 4 4 6 6 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 15 15 18 18 16 16 19 19 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 11 16 5 20 15 17 6 21 11 12 11 12 13 22 23 13 22 23 14 24 25 14 24 25 15 26 15 26 17 27 17 27 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 3 16 3 16 16 32 16 32 4 17 4 17 12 32 12 32 33 34 35 33 34 35 36 37 38 36 37 -10.8418 170.8304 5.8152 -174.0251 -64.6231 120.1035 -5.2097 174.736 0.3549 -179.8849 -179.7835 -0.0232 -78.5645 43.2403 158.6368 101.5697 -136.6255 -21.229 -79.1533 42.7444 157.9761 100.7128 -137.3895 -22.1579 -179.6584 -0.241 0.5726 179.99 179.5168 -0.3049 -0.7176 179.4608 -67.3029 175.8807 50.1792 169.6041 52.7877 -72.9139 54.9096 -61.9068 172.3917 -69.0701 174.1854 48.3661 167.8922 51.1478 -74.6715 53.3197 -63.4247 170.756 -177.9613 0.258 2.5992 -179.1815 0.0288 -179.8356 179.856 -0.0083 2.1746 177.4512 -176.2293 -0.9527 176.2201 -3.9129 0.8083 -179.3248 -53.5102 -175.0118 64.5798 126.6529 5.1513 -115.2572 171.1013 -68.5831 49.3138 -8.9557 111.36 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.0600999999998 AuxInfo=1/0/N:21,20,12,17,13,14,9,10,11,19,18,8,16,15,1,2,7,6,5,4,3/E:(5,6)(7,8)(15,16)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:38ClClOOO1O1NC3CCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s8;s1s9;s2s10;s3s11;s4s15;s12s16;s3s5;s4s6;s18;s19;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.947006 0.000000 7.050200 7.707538 0.000000 8.166300 8.286392 2.689351 0.000000 6.120194 7.391783 2.292701 4.921802 0.000000 9.275772 8.233894 3.485318 2.285010 5.522751 0.000000 3.322375 3.356567 4.903509 5.602734 4.776774 6.268911 0.000000 4.381406 4.420688 3.736822 4.206797 4.157217 4.977142 1.396560 0.000000 2.724780 3.510693 5.198418 6.505205 4.384025 7.098038 1.480789 2.512642 0.000000 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0.000000 9.089943 8.680686 2.974456 1.423694 5.185136 1.242969 6.551097 5.172529 7.310382 7.500819 4.484730 4.756050 7.803129 7.738197 3.151059 2.456942 3.524127 4.154729 0.000000 8.378242 9.318530 2.375025 4.689565 2.466510 4.188999 6.900783 5.937604 6.770526 8.318478 4.526694 6.562359 6.707518 8.971564 3.754443 4.700941 6.039320 1.510950 4.378944 0.000000 10.331985 10.164292 4.075705 2.388400 6.306852 2.472697 7.956627 6.559276 8.726049 8.876215 5.860036 6.050595 9.105351 9.147810 4.476493 3.733931 4.721809 5.152720 1.511252 5.003139 0.000000 3.798102 3.817108 4.741052 6.364143 3.701474 6.463101 2.125168 2.714017 1.109088 3.344704 2.649318 4.098808 2.150975 4.013761 3.980936 5.024176 5.054728 4.598819 6.906989 6.058875 8.346268 0.000000 2.955975 2.944046 6.286955 7.552143 5.400685 7.894409 2.098408 3.372811 1.102344 2.555634 3.927414 4.556714 2.168893 3.285885 5.327949 6.139255 5.804386 6.279491 8.259736 7.760536 9.703823 1.764343 0.000000 3.807748 3.795897 6.420320 6.338909 6.812402 7.448751 2.122767 2.704491 3.347799 1.109441 4.086635 2.664329 4.028323 2.154151 5.052629 5.034658 4.004448 7.131601 7.410761 8.587270 8.690500 4.204775 3.545703 0.000000 2.952811 2.941898 7.040220 7.541810 6.832292 8.350197 2.099587 3.370496 2.561517 1.102605 4.540434 3.948108 3.298950 2.169590 5.794783 6.145126 5.349451 7.439122 8.492631 8.947182 9.865937 3.549329 2.253334 1.762836 0.000000 4.535593 5.399037 2.739315 4.625606 2.174487 4.929755 2.728092 2.205549 2.558175 4.192895 1.087414 3.454287 2.834456 5.018937 2.142881 3.424295 3.906042 2.750316 5.192968 4.259206 6.538225 2.071466 3.602574 4.646310 4.716154 0.000000 5.383723 4.601687 5.321222 4.586433 6.348206 5.729906 2.749121 2.204643 4.214426 2.590254 3.456199 1.092334 5.036402 2.884081 3.906169 3.418143 2.149397 6.329393 5.618254 7.654528 6.851496 4.665323 4.740495 2.089197 3.630115 4.385275 0.000000 2.430882 5.470799 5.880421 7.744196 4.489431 8.263375 3.476660 4.234389 2.192513 4.420425 4.093850 5.591898 1.100937 5.570435 5.348516 6.475168 6.557933 5.513575 8.482453 6.847999 9.777628 2.457615 2.539268 5.054332 4.105686 3.335622 6.082967 0.000000 2.425281 5.721428 4.617975 6.213374 3.867950 7.093903 2.782873 3.064885 2.210905 3.910869 2.859315 4.290822 1.098775 5.243576 3.980037 4.992842 5.099850 4.576502 7.108232 5.955801 8.326590 2.611767 3.103840 4.229143 3.938813 2.388450 4.894242 1.811303 0.000000 5.487803 2.427557 7.917196 7.741289 8.158077 8.321946 3.475373 4.224192 4.423148 2.194522 5.578345 4.110170 5.583098 1.101434 6.548320 6.469443 5.366147 8.559808 8.549518 10.014808 9.909539 5.048768 4.108725 2.452645 2.551050 6.063164 3.359351 6.398329 6.089004 0.000000 5.707478 2.424029 6.426501 6.247348 6.828600 6.579340 2.767341 3.055405 3.881018 2.209833 4.274348 2.900898 5.224831 1.099209 5.092171 4.996822 4.021224 7.113364 6.906465 8.510763 8.309199 4.186092 3.905169 2.625021 3.102037 4.862858 2.454699 6.058975 5.545408 1.813678 0.000000 7.241474 6.707288 4.532267 2.634201 6.361073 4.158568 4.650667 3.459509 5.952714 4.968258 3.913744 2.176970 6.593409 5.181840 3.415379 2.152193 1.094338 5.860596 3.689695 6.842582 4.664602 6.089765 6.721366 4.491760 6.012333 5.000049 2.475682 7.585287 6.102618 5.687767 4.445257 0.000000 8.617848 9.970462 2.593225 4.533552 3.205379 4.456813 7.315250 6.273577 7.288705 8.696535 4.906980 6.767892 7.086074 9.447481 3.988377 4.754674 6.119632 2.159527 4.341301 1.103212 4.708928 6.702776 8.331015 8.837078 9.335035 4.764198 7.850394 7.296209 6.214101 10.450545 8.991991 6.838373 0.000000 8.639840 9.738135 3.325314 5.773664 2.624253 5.176786 7.424985 6.611499 7.085508 8.878839 5.181853 7.387336 6.922493 9.560400 4.625801 5.694839 6.991110 2.146493 5.455428 1.099278 6.057588 6.311196 8.019670 9.232511 9.413929 4.706254 8.473590 6.888027 6.233019 10.627760 9.171888 7.846031 1.805473 0.000000 9.118923 9.482354 2.666404 4.557549 3.139042 3.565465 7.297969 6.259057 7.277638 8.671726 4.907845 6.747311 7.414810 9.157853 3.995098 4.743389 6.099898 2.148223 3.922942 1.104388 4.483522 6.505776 8.235133 8.951113 9.384934 4.773538 7.825358 7.603089 6.723425 10.196329 8.583328 6.814592 1.779628 1.802112 0.000000 11.192633 10.683222 4.719472 3.337252 6.785479 2.645619 8.694590 7.320881 9.414169 9.629462 6.582023 6.853395 9.872807 9.786135 5.224059 4.579858 5.559258 5.632298 2.149479 5.306052 1.099384 8.940684 10.360664 9.515546 10.633763 7.196997 7.647259 10.492889 9.137880 10.563208 8.893679 5.496140 5.114130 6.290203 4.589036 0.000000 10.283008 10.651590 3.925523 2.712545 6.105305 3.123738 8.195601 6.808840 8.861488 9.203082 5.972166 6.432179 9.059520 9.637204 4.566209 4.026704 5.149418 4.890304 2.149563 4.551095 1.104585 8.488676 9.891755 9.005264 10.133851 6.551120 7.297100 9.681472 8.194655 10.432070 8.879259 5.203900 4.046912 5.575518 4.165857 1.799953 0.000000 10.589402 10.418401 4.810037 2.573716 7.125979 3.225895 8.217640 6.814557 9.128842 8.994915 6.310255 6.094651 9.518454 9.243570 4.971992 3.971813 4.698995 6.009653 2.159457 5.981435 1.102713 8.862064 10.089050 8.685580 10.007981 7.102988 6.767733 10.275984 8.737840 9.909693 8.393770 4.397723 5.621378 7.054078 5.538421 1.806441 1.777154 0.000000 0.3510717 0.1320886 0.1141014 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= 247 247 247 247 247 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14196 NPrTT= 70615 LenC2= 11935 LenP2D= 36731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.03D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 246 246 246 246 246 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1817.73787024614 -1817.66092780762 0.076942438520 -1817.94286278018 -0.281934972565 -1817.94524392485 -0.002381144662 -1818.13054646771 -0.185302542860 -1818.13671503815 -0.006168570447 -1818.13826681287 -0.001551774721 -1818.13865716173 -0.000390348853 -1818.13867394474 -0.000016783018 -1818.13871043623 -0.000036491487 -1818.13870917802 0.000001258209 -1818.13871117729 -0.000001999272 -1818.13871131981 -0.000000142515 -1818.13871138528 -0.000000065474 -1818.13871139083 -0.000000005546 -1818.13871139107 -0.000000000246 -1818.13871139112 -0.000000000043 -1818.13871139121 -0.000000000091 -1818.13871139 18 1.812408294901e+03 -8.205578726189e+03 2.614671836687e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.75287285e-01 2.95612908e-02 5.68811257e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029557774 0.001256789 0.023106400 -0.021935271 0.006843430 -0.030425473 0.012770549 -0.005126070 0.002076710 0.001637003 0.008812494 0.015288665 -0.059189416 0.036794259 -0.019099261 -0.017201839 -0.027322040 -0.058606452 -0.018523257 0.003222672 -0.003588918 -0.006939460 -0.000903941 0.000767073 0.007065567 -0.005333850 -0.008238802 0.004959368 0.004480779 0.009767466 -0.014243074 0.004724519 -0.005082752 -0.008045673 -0.001509100 -0.000588033 0.027455611 0.011681343 -0.017289537 0.017898113 -0.018226515 0.022858228 0.003214885 -0.011417339 0.007423926 -0.011282939 -0.000656687 0.000722030 0.005965786 -0.000106891 0.001877071 0.053754539 -0.027302409 0.015549671 0.020266845 0.020757661 0.045266782 0.019656178 0.010732429 -0.005231986 0.019534417 -0.000560686 0.006773922 -0.004862664 -0.001447737 0.005817105 0.007791735 0.001957274 0.005354318 -0.001488715 0.002349001 -0.006034230 0.008370632 -0.004877616 -0.002905405 0.002348138 -0.003304543 0.003355233 -0.002142940 -0.003580251 0.000931326 -0.000778937 -0.002453763 0.000586558 -0.003134641 -0.002219198 -0.004546761 -0.000211565 0.002023009 -0.000370312 -0.003256211 0.002932575 0.003791340 0.001195428 -0.001333697 0.001518974 -0.005013021 -0.000448537 -0.000027958 -0.002023926 0.002187532 -0.001270145 -0.001790421 0.001245331 -0.001920824 0.000322699 -0.002717303 -0.002043042 0.000821938 -0.000696107 -0.003358194 -0.003407687 -0.000456818 -0.002204713 0.059189416 0.014825886 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1818.16303916837 -1818.16307782416 -0.000038655786 -1818.16307799249 -0.000000168327 -1818.16307800544 -0.000000012949 -1818.16307816623 -0.000000160794 -1818.16307817527 -0.000000009043 -1818.16307817550 -0.000000000223 -1818.16307817557 -0.000000000070 -1818.16307817559 -0.000000000024 -1818.16307818 9 1.811367378742e+03 -8.175478702733e+03 2.600305250581e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.691862 -100.689855 -18.827332 -18.813748 -18.778119 -18.767546 -14.034154 -10.050471 -10.037556 -9.984257 -9.966180 -9.964659 -9.962794 -9.961308 -9.955288 -9.952213 -9.919437 -9.916419 -9.913368 -9.913120 -9.910816 -9.170542 -9.168537 -6.996187 -6.994103 -6.982862 -6.982452 -6.980900 -6.980494 -1.028642 -1.012756 -0.957256 -0.943210 -0.885204 -0.789523 -0.777933 -0.766875 -0.719038 -0.710428 -0.700682 -0.683463 -0.675701 -0.647734 -0.605136 -0.595809 -0.579548 -0.549048 -0.540696 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S 0.74383 1.22405 0.97389 1.01245 1.08056 0.92757 1.79261 1.80248 1.79239 0.22862 0.22769 0.22863 0.78878 0.91549 0.78596 0.78171 0.98320 0.78142 0.74383 1.22404 0.97393 1.01240 1.08142 0.92731 1.79955 1.80130 1.78657 0.22807 0.22776 0.22901 0.87726 0.90073 0.71290 0.91862 0.95542 0.66260 1.13231 0.85936 0.94574 0.89130 1.18371 1.08723 1.17336 0.37468 0.25953 0.37124 1.13236 0.85931 0.94757 0.90434 0.99722 1.26078 1.17165 0.18813 0.46500 0.35895 1.13253 0.85916 0.97698 0.85656 1.13375 1.16247 1.08266 0.26463 0.39037 0.37444 1.13255 0.85913 0.97887 0.85564 1.29417 1.01266 1.06738 0.40695 0.37422 0.22891 1.15907 0.83120 0.80493 0.72600 0.93505 1.00961 1.15478 0.02696 0.17729 0.31714 1.17440 0.81402 0.76473 0.33338 0.83887 0.90188 0.82956 -0.11813 -0.13038 0.06790 1.17430 0.81426 0.73386 0.62634 0.96162 0.80506 0.87934 0.25741 0.04302 0.12721 1.17430 0.81426 0.73380 0.62196 0.87900 0.86195 0.90401 0.16528 0.10451 0.15782 1.17422 0.81399 0.73873 0.57709 0.88578 0.92413 0.85551 0.07905 0.18818 0.24365 1.17428 0.81412 0.74360 0.53546 0.92035 0.88484 0.83849 0.10682 0.14235 0.21953 1.17448 0.81408 0.73619 0.77170 0.83172 0.93014 0.81715 0.17900 0.15005 0.14817 1.17448 0.81409 0.73552 0.77169 0.93283 0.91233 0.73475 0.24305 0.13978 0.09827 1.17441 0.81384 0.76877 0.32782 0.85938 0.82778 0.85288 -0.01350 -0.02955 0.14451 1.17431 0.81399 0.75899 0.34135 0.75643 0.91622 0.89611 -0.05972 0.03568 0.16391 1.17436 0.81404 0.75081 0.55975 0.91817 0.89068 0.81526 0.05611 0.17059 0.22215 1.17471 0.81400 0.81431 0.23723 0.92206 0.75941 0.73140 0.02931 0.11104 0.13491 1.17473 0.81402 0.81463 0.23755 0.87164 0.71121 0.82679 0.07800 0.14675 0.06467 1.17417 0.81432 0.72721 0.72051 0.86593 0.93877 0.94259 0.15548 0.20561 0.20893 1.17417 0.81433 0.72734 0.71282 0.86470 0.93870 0.94278 0.14750 0.21736 0.21021 0.51002 0.24042 0.51040 0.21509 0.51111 0.25473 0.50987 0.21310 0.50839 0.19105 0.51813 0.25343 0.50921 0.22292 0.51050 0.19652 0.50953 0.22780 0.51003 0.19989 0.51194 0.23942 0.50287 0.24745 0.50518 0.24838 0.50088 0.23432 0.50552 0.24910 0.50208 0.24649 0.50340 0.24452 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.071304 -0.062718 -0.278451 -0.285304 -0.233548 -0.210485 -0.142038 0.523777 -0.422425 -0.416890 -0.480313 -0.379851 -0.552683 -0.556795 0.273674 0.202710 -0.371909 0.271637 0.260014 -0.753507 -0.749895 0.249555 0.274512 0.234167 0.277035 0.300561 0.228439 0.267873 0.292987 0.262665 0.290073 0.248634 0.249683 0.246443 0.264801 0.245377 0.251426 0.252076 0.00000 8.41541942e-01 -1.96928983e-01 8.30221464e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1390 -0.5005 2.1102 3.0461 -125.3667 -130.7220 -147.3795 9.9045 0.3792 -13.1833 9.1227 3.7674 -12.8901 9.9045 0.3792 -13.1833 382.3553 -36.5285 38.5341 93.7729 -14.6388 35.0360 86.8714 -5.2670 28.1516 21.4088 -8452.4279 -2617.1959 -1152.8822 119.8558 -24.1344 117.3199 -12.6090 -0.8990 27.0060 -1804.7223 -1726.6900 -664.6390 -241.3087 7.8028 27.0921 0 -1818.1630782 4.171E-9 1.118E-5 6.7824773,2.8009914,-9.5834687,7.363734,0.2819557,-9.8014247 C01 [X(C14H17Cl2N1O4)] 0.8415419 -0.196929 0.8302215 @ 0.000006011 0.000007845 -0.000002916 -0.000000410 0.000008644 -0.000003904 0.000026997 0.000009670 -0.000004809 -0.000003611 0.000000057 0.000010856 0.000006448 -0.000014017 0.000015365 -0.000001362 0.000009645 0.000010090 -0.000010840 -0.000003338 -0.000006978 -0.000008461 0.000011821 0.000020995 0.000001072 -0.000006871 -0.000000518 0.000006956 0.000013290 -0.000011656 0.000025927 0.000012772 -0.000013587 -0.000002207 0.000003243 -0.000008430 0.000002363 0.000005616 0.000006649 -0.000000580 0.000006946 0.000000891 -0.000014578 -0.000032946 0.000006449 -0.000014350 -0.000000467 0.000001063 0.000001482 -0.000003378 -0.000000660 -0.000030193 0.000003103 -0.000008038 0.000002942 -0.000013394 -0.000013438 0.000008573 0.000007901 -0.000037120 -0.000000821 -0.000053360 -0.000014375 0.000003274 0.000005079 0.000005512 0.000001335 0.000006860 -0.000002716 -0.000004945 -0.000000916 -0.000001464 0.000001541 0.000003042 -0.000002645 -0.000001803 0.000005200 0.000000294 -0.000005697 -0.000002457 -0.000006483 0.000003393 0.000004398 -0.000000964 0.000002113 0.000004761 0.000002811 -0.000005771 0.000008037 -0.000000669 -0.000004605 0.000003922 -0.000004588 -0.000005936 -0.000003557 -0.000002031 0.000016214 -0.000006585 0.000011155 -0.000001279 -0.000005055 0.000021059 0.000003831 -0.000015522 0.000020018 -0.000000160 0.000008336 -0.000000696 0.000002664 0.000001210 0.000006919 -0.000005528 0.000010465 0.000008558 317.0600999999998 AuxInfo=1/0/N:21,20,12,17,13,14,9,10,11,19,18,8,16,15,1,2,7,6,5,4,3/E:(5,6)(7,8)(15,16)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:38ClClOOO1O1NC3CCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s8;s1s9;s2s10;s3s11;s4s15;s12s16;s3s5;s4s6;s18;s19;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000279516 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H17Cl2NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.0600999999998 0 1 AuxInfo=1/0/N:21,20,12,17,13,14,9,10,11,19,18,8,16,15,1,2,7,6,5,4,3/E:(5,6)(7,8)(15,16)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:38ClClOOO1O1NC3CCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s8;s1s9;s2s10;s3s11;s4s15;s12s16;s3s5;s4s6;s18;s19;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29108.inp" -scrdir="/scratch/" chk=000279516-Freq.chk nprocshared=4 mem=3GB #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 000279516 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 35 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000246 0.000045 0.074502 0.023643 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.111252e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1945.6430039262 260 596 260 87 87 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.0600999999998 AuxInfo=1/0/N:21,20,12,17,13,14,9,10,11,19,18,8,16,15,1,2,7,6,5,4,3/E:(5,6)(7,8)(15,16)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:38ClClOOO1O1NC3CCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s8;s1s9;s2s10;s3s11;s4s15;s12s16;s3s5;s4s6;s18;s19;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.440397 0.000000 6.902049 7.596580 0.000000 8.052250 8.135256 2.749984 0.000000 6.227405 7.230384 2.358788 5.055446 0.000000 9.103467 8.156031 2.974408 2.352069 4.816970 0.000000 3.326985 3.345652 4.970052 5.691510 4.888770 6.367671 0.000000 4.289366 4.323476 3.799797 4.284734 4.275221 5.080447 1.406855 0.000000 2.831295 3.567500 5.238248 6.573788 4.464418 7.012817 1.470633 2.506539 0.000000 3.562820 2.830749 6.283896 6.569155 6.355660 7.365018 1.469155 2.502721 2.518510 0.000000 4.786259 5.287353 2.509890 3.769959 2.899604 4.337795 2.461351 1.430486 2.890220 3.813865 0.000000 5.260595 4.848763 4.231303 3.737167 5.317760 4.849388 2.477707 1.430135 3.827367 2.914246 2.451596 0.000000 1.896801 4.984851 5.390930 6.958096 4.428510 7.665816 2.532187 3.286709 1.535467 3.493193 3.358419 4.583337 0.000000 4.985259 1.894594 6.932391 6.981317 7.085515 7.449648 2.530841 3.287193 3.485336 1.536300 4.576595 3.394886 4.762810 0.000000 6.022572 6.436170 1.421926 2.484990 2.959594 3.168799 3.746631 2.462910 4.297333 4.965629 1.407189 2.814471 4.656112 5.597875 0.000000 6.750079 6.788505 2.380942 1.426396 4.342082 2.815659 4.266989 2.860188 5.177251 5.183831 2.457098 2.446222 5.647639 5.656097 1.416859 0.000000 6.405076 6.084465 3.678703 2.438095 5.334763 3.833820 3.759358 2.465711 4.971942 4.321621 2.819496 1.407406 5.598377 4.691556 2.428997 1.402832 0.000000 6.977464 7.878052 1.411580 4.140916 1.248150 3.911313 5.396925 4.487274 5.275722 6.824673 3.061382 5.245220 5.286572 7.512815 2.521382 3.726045 4.933887 0.000000 9.089943 8.680686 2.974456 1.423694 5.185136 1.242969 6.551096 5.172529 7.310381 7.500819 4.484730 4.756050 7.803128 7.738196 3.151058 2.456942 3.524128 4.154730 0.000000 8.378241 9.318530 2.375024 4.689565 2.466510 4.188999 6.900782 5.937604 6.770526 8.318478 4.526693 6.562359 6.707518 8.971563 3.754443 4.700941 6.039320 1.510950 4.378944 0.000000 10.331984 10.164292 4.075705 2.388400 6.306852 2.472697 7.956626 6.559276 8.726049 8.876215 5.860036 6.050595 9.105350 9.147810 4.476492 3.733931 4.721809 5.152720 1.511252 5.003139 0.000000 3.798102 3.817108 4.741052 6.364143 3.701474 6.463100 2.125168 2.714017 1.109088 3.344704 2.649319 4.098809 2.150975 4.013761 3.980936 5.024176 5.054728 4.598819 6.906988 6.058874 8.346268 0.000000 2.955975 2.944046 6.286955 7.552143 5.400685 7.894409 2.098408 3.372811 1.102344 2.555634 3.927414 4.556714 2.168894 3.285884 5.327949 6.139255 5.804385 6.279491 8.259737 7.760536 9.703823 1.764344 0.000000 3.807748 3.795897 6.420320 6.338909 6.812401 7.448750 2.122767 2.704491 3.347798 1.109440 4.086635 2.664329 4.028323 2.154151 5.052630 5.034658 4.004447 7.131602 7.410761 8.587270 8.690500 4.204775 3.545703 0.000000 2.952812 2.941897 7.040221 7.541810 6.832292 8.350196 2.099587 3.370495 2.561517 1.102604 4.540434 3.948108 3.298950 2.169589 5.794783 6.145126 5.349451 7.439122 8.492631 8.947181 9.865936 3.549329 2.253333 1.762835 0.000000 4.535593 5.399037 2.739315 4.625606 2.174487 4.929754 2.728092 2.205549 2.558175 4.192895 1.087414 3.454288 2.834456 5.018937 2.142881 3.424295 3.906042 2.750316 5.192968 4.259205 6.538225 2.071466 3.602574 4.646310 4.716154 0.000000 5.383723 4.601687 5.321223 4.586433 6.348206 5.729906 2.749121 2.204642 4.214426 2.590254 3.456198 1.092333 5.036401 2.884082 3.906169 3.418143 2.149397 6.329393 5.618254 7.654527 6.851496 4.665323 4.740495 2.089197 3.630115 4.385275 0.000000 2.430882 5.470798 5.880421 7.744196 4.489431 8.263375 3.476660 4.234389 2.192513 4.420425 4.093851 5.591899 1.100938 5.570435 5.348517 6.475168 6.557933 5.513575 8.482453 6.847999 9.777628 2.457615 2.539268 5.054332 4.105686 3.335622 6.082967 0.000000 2.425281 5.721428 4.617975 6.213374 3.867950 7.093903 2.782872 3.064885 2.210905 3.910868 2.859316 4.290822 1.098775 5.243575 3.980037 4.992842 5.099849 4.576502 7.108232 5.955801 8.326590 2.611767 3.103840 4.229142 3.938813 2.388451 4.894241 1.811304 0.000000 5.487803 2.427557 7.917196 7.741288 8.158076 8.321945 3.475373 4.224191 4.423147 2.194521 5.578345 4.110169 5.583097 1.101434 6.548320 6.469442 5.366146 8.559808 8.549517 10.014807 9.909539 5.048768 4.108725 2.452645 2.551049 6.063164 3.359351 6.398329 6.089003 0.000000 5.707478 2.424028 6.426502 6.247348 6.828599 6.579339 2.767341 3.055405 3.881018 2.209832 4.274348 2.900898 5.224831 1.099209 5.092172 4.996822 4.021224 7.113364 6.906465 8.510763 8.309199 4.186092 3.905169 2.625021 3.102036 4.862858 2.454699 6.058974 5.545408 1.813677 0.000000 7.241474 6.707287 4.532267 2.634201 6.361074 4.158568 4.650666 3.459509 5.952714 4.968258 3.913744 2.176970 6.593408 5.181839 3.415380 2.152193 1.094338 5.860597 3.689696 6.842582 4.664602 6.089765 6.721366 4.491759 6.012333 5.000049 2.475681 7.585287 6.102618 5.687766 4.445256 0.000000 8.617848 9.970462 2.593224 4.533552 3.205379 4.456814 7.315250 6.273577 7.288705 8.696535 4.906980 6.767893 7.086074 9.447481 3.988377 4.754675 6.119632 2.159527 4.341302 1.103212 4.708929 6.702776 8.331015 8.837078 9.335035 4.764197 7.850394 7.296209 6.214101 10.450545 8.991991 6.838374 0.000000 8.639840 9.738134 3.325314 5.773664 2.624253 5.176786 7.424985 6.611499 7.085508 8.878839 5.181853 7.387337 6.922492 9.560400 4.625801 5.694839 6.991110 2.146493 5.455429 1.099279 6.057588 6.311196 8.019670 9.232510 9.413928 4.706254 8.473590 6.888027 6.233019 10.627759 9.171887 7.846032 1.805473 0.000000 9.118922 9.482354 2.666404 4.557549 3.139041 3.565466 7.297968 6.259057 7.277638 8.671726 4.907845 6.747311 7.414809 9.157852 3.995097 4.743389 6.099898 2.148223 3.922943 1.104387 4.483522 6.505776 8.235133 8.951113 9.384934 4.773538 7.825358 7.603089 6.723424 10.196328 8.583328 6.814592 1.779628 1.802112 0.000000 11.192633 10.683221 4.719472 3.337253 6.785479 2.645619 8.694590 7.320881 9.414168 9.629463 6.582023 6.853395 9.872807 9.786135 5.224059 4.579858 5.559259 5.632298 2.149479 5.306052 1.099385 8.940684 10.360664 9.515546 10.633763 7.196997 7.647259 10.492889 9.137880 10.563208 8.893679 5.496140 5.114130 6.290204 4.589036 0.000000 10.283008 10.651590 3.925523 2.712545 6.105304 3.123738 8.195601 6.808840 8.861488 9.203082 5.972166 6.432179 9.059519 9.637204 4.566208 4.026704 5.149419 4.890304 2.149563 4.551095 1.104585 8.488675 9.891755 9.005264 10.133851 6.551119 7.297100 9.681472 8.194655 10.432070 8.879259 5.203901 4.046912 5.575518 4.165857 1.799953 0.000000 10.589402 10.418401 4.810037 2.573717 7.125979 3.225895 8.217640 6.814557 9.128842 8.994916 6.310255 6.094652 9.518453 9.243570 4.971992 3.971813 4.698996 6.009653 2.159457 5.981435 1.102712 8.862064 10.089050 8.685580 10.007981 7.102988 6.767733 10.275984 8.737840 9.909692 8.393771 4.397723 5.621379 7.054078 5.538421 1.806440 1.777155 0.000000 C14H17Cl2NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.0600999999998 AuxInfo=1/0/N:21,20,12,17,13,14,9,10,11,19,18,8,16,15,1,2,7,6,5,4,3/E:(5,6)(7,8)(15,16)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:38ClClOOO1O1NC3CCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s8;s1s9;s2s10;s3s11;s4s15;s12s16;s3s5;s4s6;s18;s19;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3510717 0.1320886 0.1141014 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= 14196 NPrTT= 70615 LenC2= 11935 LenP2D= 36731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.03D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 246 246 246 246 246 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1817.75796406740 -1817.58508039176 0.172883675635 -1817.95077794017 -0.365697548409 -1818.03463014199 -0.083852201814 -1818.15232646597 -0.117696323982 -1818.16166663742 -0.009340171450 -1818.16263412549 -0.000967488075 -1818.16297865083 -0.000344525338 -1818.16301066836 -0.000032017525 -1818.16301465916 -0.000003990800 -1818.16307217701 -0.000057517855 -1818.16307406250 -0.000001885486 -1818.16307317187 0.000000890626 -1818.16307446907 -0.000001297194 -1818.16307450151 -0.000000032448 -1818.16307450329 -0.000000001772 -1818.16307450359 -0.000000000302 -1818.16307450369 -0.000000000105 -1818.16307450362 0.000000000073 -1818.16307450 19 1.811367580412e+03 -8.175479465204e+03 2.600305806362e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224974 IEndB= 224974 NGot= 402653184 MDV= 402512711 LenX= 402512711 LenY= 402444670 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652540 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 4.45D+02 8.96D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 1.94D+02 2.70D+00. 114 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 5.61D-01 6.07D-02. 114 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 3.81D-04 1.29D-03. 87 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 5.80D-08 1.51D-05. 11 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 3.94D-12 1.44D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 1.33D-15 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 557 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.709 -1.095 178.293 -0.893 26.203 149.546 430.135 11.745 304.958 10.197 76.191 295.137 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4610.700S 2018-03-22T17:17:48.000+01:00 -100.69186 -100.68984 -18.82732 -18.81375 -18.77812 -18.76754 -14.03414 -10.05047 -10.03755 -9.98425 -9.96618 -9.96467 -9.96279 -9.96131 -9.95529 -9.95222 -9.91944 -9.91642 -9.91337 -9.91311 -9.91081 -9.17054 -9.16852 -6.99618 -6.99409 -6.98286 -6.98245 -6.98088 -6.98048 -1.02864 -1.01275 -0.95725 -0.94321 -0.88520 -0.78952 -0.77793 -0.76687 -0.71904 -0.71043 -0.70068 -0.68346 -0.67570 -0.64773 -0.60513 -0.59581 -0.57955 -0.54905 -0.54069 -0.50712 -0.47669 -0.47109 -0.45097 -0.44653 -0.44365 -0.43281 -0.42705 -0.42338 -0.41786 -0.41143 -0.40595 -0.39952 -0.39519 -0.39076 -0.38346 -0.37396 -0.37333 -0.37126 -0.36520 -0.35983 -0.34710 -0.34530 -0.34048 -0.33429 -0.33110 -0.32035 -0.31557 -0.30746 -0.27752 -0.26393 -0.26083 -0.25692 -0.25536 -0.24977 -0.24065 -0.23291 -0.22564 -0.17610 -0.07039 -0.05403 -0.04113 -0.03385 -0.02912 -0.02221 0.03162 0.07145 0.07817 0.08172 0.09008 0.09352 0.09506 0.10368 0.10805 0.11161 0.11391 0.12108 0.12401 0.12990 0.13532 0.13942 0.14622 0.14978 0.15777 0.16330 0.16630 0.17042 0.17417 0.17538 0.17723 0.19498 0.19761 0.20523 0.21001 0.22873 0.22933 0.23561 0.24267 0.24871 0.25316 0.25919 0.26402 0.27296 0.27738 0.28274 0.28588 0.29102 0.29687 0.30437 0.30702 0.31660 0.32503 0.33338 0.33850 0.34508 0.35571 0.36519 0.37389 0.37889 0.38273 0.38663 0.39673 0.40231 0.40699 0.41422 0.42846 0.43592 0.43703 0.44357 0.47272 0.47671 0.48564 0.48929 0.50734 0.50971 0.52513 0.53651 0.54773 0.55703 0.58263 0.59132 0.59407 0.61645 0.62249 0.63619 0.64154 0.65505 0.67386 0.69183 0.70280 0.70537 0.72298 0.73037 0.73866 0.74882 0.75745 0.76876 0.77866 0.78848 0.81605 0.85546 0.85893 0.86302 0.87063 0.87370 0.88754 0.90194 0.91118 0.91732 0.93349 0.95321 0.97016 0.97626 0.99006 1.00228 1.03092 1.04268 1.06554 1.07999 1.08886 1.09396 1.10262 1.10740 1.11487 1.12134 1.12643 1.13930 1.15004 1.15894 1.18107 1.20059 1.22841 1.27072 1.27541 1.31197 1.37448 1.44777 1.45362 1.55918 1.65775 1.66790 1.72314 1.76025 5.90202 5.90364 5.90994 5.91900 5.93637 5.93826 8.63265 8.68676 22.28525 22.35765 22.36720 22.47116 22.48168 22.56145 22.57790 22.58799 22.60151 22.60450 22.61795 22.65126 22.72259 22.78620 31.55496 41.50076 41.51406 41.52778 41.54024 217.50290 217.56294 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.071282 -0.062760 -0.278432 -0.285285 -0.233518 -0.210508 -0.141987 0.523744 -0.422750 -0.416849 -0.480262 -0.379828 -0.552694 -0.556711 0.273731 0.202663 -0.371870 0.271541 0.260049 -0.753512 -0.749898 0.249631 0.274592 0.234170 0.277010 0.300554 0.228409 0.267877 0.293002 0.262674 0.290074 0.248615 0.249686 0.246449 0.264803 0.245374 0.251424 0.252074 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O O O O N C C C C C C C C C C C C C C -0.071282 -0.062760 -0.278432 -0.285285 -0.233518 -0.210508 -0.141987 0.523744 0.101473 0.094331 -0.179708 -0.151419 0.008185 -0.003962 0.273731 0.202663 -0.123255 0.271541 0.260049 0.007426 -0.001026 0.00000 -8.35420299e-01 -2.29718400e-01 -8.27881042e-01 2.67708710e+02 -1.09504022e+00 1.78293481e+02 -8.92708846e-01 2.62032957e+01 1.49546097e+02 -5.4532 -3.6659 -0.0018 0.0004 0.0011 4.2846 19.1267 26.7196 29.2947 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9993 26.6954 29.2638 43.7666 53.4036 55.9456 62.6689 64.5729 77.5585 84.3378 89.8191 104.6165 116.2210 124.2646 160.6465 178.8489 215.0267 241.4867 260.8381 273.3639 298.6328 338.6236 353.9999 378.2365 424.3627 431.8208 454.1560 475.7664 510.5438 531.8146 541.9293 549.6698 562.9231 597.2826 600.6053 606.1911 617.8117 649.7905 666.0061 714.9082 753.0474 783.8693 798.9052 860.3694 867.2948 870.2038 872.1666 920.6119 928.3624 938.3075 951.4622 988.1970 999.7308 1007.1637 1032.5752 1038.7978 1041.1433 1050.6286 1082.4540 1155.6588 1161.7195 1163.9171 1179.3956 1182.0386 1186.1420 1218.6589 1245.3245 1262.0679 1278.2177 1297.8390 1306.9663 1353.1812 1357.4548 1377.8603 1382.0729 1382.2824 1388.2712 1428.6643 1440.6210 1442.4637 1451.2349 1451.8211 1453.3376 1454.8774 1467.3854 1492.0673 1509.0309 1580.5852 1620.2633 1656.3396 1682.7157 2973.2355 2980.1939 3007.1733 3008.0844 3054.4505 3060.3089 3073.3568 3080.6709 3096.3065 3097.4133 3143.3175 3143.4385 3144.5362 3149.0019 3154.5219 3177.3516 3226.5117 9.7052 9.3777 8.7001 5.8978 4.4482 2.2689 4.6487 5.3311 1.2388 1.3654 5.8298 4.5175 3.5501 4.3929 5.1835 4.4532 7.0510 4.7646 8.8087 5.7123 3.3943 3.0553 5.8069 3.2038 3.2221 3.2022 3.3314 3.6588 2.6565 3.5239 3.2179 3.1480 3.7726 4.8238 4.4557 4.3466 4.1910 5.5781 4.3443 3.9621 4.3766 3.0740 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