Gaussian 09 GINC-KIMIK2064 CBGUSER 000136816 EM64L-G09RevD.01 10-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 255.58969999999988 0 1 AuxInfo=1/0/N:18,13,15,17,9,10,14,8,12,7,11,6,16,1,4,5,3,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:33ClOOO1O1C3C3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHH/rB:;;;;s2;s6;;s6s8;s7;s1s8s10;s4s7;s8;s2;s12;s3s5s14;s3;s17;s9;s10;s13;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25430.inp" -scrdir="/scratch/" chk=000136816.chk nprocshared=4 mem=3GB #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 000136816 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 35 16 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 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 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 4 5 6 6 7 7 8 8 8 9 10 10 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 11 6 14 16 17 12 16 7 9 10 12 9 11 13 19 11 20 15 21 22 23 16 24 25 26 27 28 18 29 30 31 32 33 1.7262 1.3629 1.4259 1.3655 1.4312 1.2462 1.2236 1.3949 1.3948 1.3949 1.4563 1.3948 1.3949 1.4946 1.0873 1.395 1.0861 1.5238 1.0951 1.095 1.0956 1.506 1.0946 1.0965 1.093 1.0931 1.095 1.5138 1.0956 1.0958 1.0935 1.0949 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 16 2 2 7 6 6 10 9 9 11 6 6 8 7 7 11 1 1 8 4 4 7 8 8 8 21 21 22 2 2 2 16 16 24 12 12 12 26 26 27 3 3 5 3 3 3 18 18 29 17 17 17 31 31 32 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 14 17 7 9 9 10 12 12 11 13 13 8 19 19 11 20 20 8 10 10 7 15 15 21 22 23 22 23 23 16 24 25 24 25 25 26 27 28 27 28 28 5 14 14 18 29 30 29 30 30 31 32 33 32 33 33 117.009 115.4886 120.877 119.1156 120.0075 120.0 120.8566 119.1434 120.009 118.3484 121.6425 119.9918 119.8289 120.1772 119.9944 121.7307 118.2749 121.2859 118.7167 119.9973 121.3744 118.4226 120.203 110.5634 110.5627 111.9132 109.48 107.102 107.0882 108.8467 108.9354 110.9522 108.9033 108.2388 110.9159 110.3385 110.3373 108.9835 111.3905 107.8569 107.8377 126.0598 108.9751 124.9651 109.0117 109.4649 109.4685 109.7507 109.7431 109.3877 110.9598 110.6091 110.5976 108.8445 108.8424 106.8734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 6 6 6 17 17 16 16 16 2 2 9 9 2 2 7 7 6 6 12 12 6 6 10 10 11 11 13 13 9 9 13 13 9 9 9 11 11 11 7 7 20 20 4 4 4 7 7 7 2 2 24 24 25 25 3 3 3 29 29 29 30 30 30 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 6 6 14 14 14 16 16 17 17 17 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 13 13 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 7 9 16 24 25 5 14 18 29 30 10 12 10 12 8 19 8 19 11 20 11 20 4 15 4 15 6 19 6 19 1 10 1 10 21 22 23 21 22 23 1 8 1 8 26 27 28 26 27 28 3 5 3 5 3 5 31 32 33 31 32 33 31 32 33 -119.9624 59.9967 150.6668 -90.7123 31.6659 0.0041 -179.971 179.9941 -59.9484 59.9438 179.9617 -0.0306 0.0031 -179.9892 -179.9565 0.5789 0.0029 -179.4617 -0.0024 179.9989 179.99 -0.0087 -0.0332 179.9927 179.9744 0.0004 -0.0094 179.4533 -179.985 -0.5223 -179.9876 0.01 -0.0128 179.9848 119.1791 -119.4124 -0.1256 -60.7961 60.6124 179.8992 179.9936 -0.0041 -0.0077 179.9946 -118.2 118.2802 0.0521 61.7748 -61.745 -179.9731 178.9046 -1.0709 60.2636 -119.7119 -60.4105 119.614 179.9925 -59.1043 59.0997 60.1116 -178.9852 -60.7811 -60.1268 60.7764 178.9805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 198 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 33 33 33 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= 10153 NPrTT= 51143 LenC2= 8677 LenP2D= 27563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.09D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00084 0.00418 0.00509 0.00578 0.00785 0.01008 0.01456 0.01610 0.01898 0.02128 0.02151 0.02157 0.02163 0.02182 0.02326 0.02374 0.02728 0.03431 0.04439 0.05386 0.05615 0.05694 0.05837 0.06654 0.07072 0.07191 0.07292 0.07298 0.07949 0.10929 0.11165 0.13564 0.13886 0.15156 0.15714 0.15860 0.15956 0.15998 0.16000 0.16008 0.16058 0.16092 0.16133 0.16244 0.17777 0.19944 0.21876 0.22203 0.22837 0.24055 0.24251 0.24825 0.24975 0.25115 0.25556 0.25878 0.27928 0.28572 0.29691 0.31138 0.32053 0.32951 0.33354 0.33854 0.34112 0.34188 0.34209 0.34218 0.34233 0.34245 0.34254 0.34269 0.34316 0.34408 0.34435 0.34628 0.35316 0.35751 0.37790 0.39193 0.39289 0.40368 0.43439 0.44601 0.45173 0.46226 0.49354 0.50835 0.53614 0.59120 0.83678 0.91895 RFO step: Lambda=-2.19582775D-08. 1 2 3 0.00192733 0.00000288 0.00000000 0.00000211 0.00000002 0.00000002 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 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 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 3.45903 2.63151 2.78535 2.61160 2.83410 2.38834 2.36440 2.71836 2.68113 2.68638 2.84296 2.67337 2.67357 2.85785 2.06694 2.64598 2.06358 2.89944 2.08879 2.08885 2.08300 2.88378 2.08843 2.09312 2.08894 2.09040 2.07939 2.87969 2.08709 2.08856 2.08861 2.08516 2.08399 2.05734 2.03004 2.04953 2.13527 2.09838 2.04111 2.15846 2.08361 2.03445 2.11290 2.13583 2.13578 2.09645 2.05095 2.12173 2.08816 2.07329 2.08374 2.06455 2.13490 2.14519 2.08237 2.05562 1.93765 1.93685 1.94143 1.85831 1.89354 1.89334 1.85344 1.93502 1.92593 1.89490 1.92140 1.93139 1.95283 1.94668 1.88275 1.88235 1.90278 1.89543 2.17824 1.92659 2.17822 1.86081 1.88069 1.88691 1.96704 1.97128 1.89328 1.91445 1.93824 1.93159 1.89132 1.89294 1.89422 3.13407 -0.00220 3.13954 -1.08852 1.05761 -0.10308 3.05496 -3.09370 -0.97783 1.06518 -3.13769 0.00698 -0.00130 -3.13982 -3.14121 0.00229 0.00585 -3.13384 -0.00434 -3.14109 3.13432 -0.00243 0.07897 -3.06538 -3.05947 0.07936 -0.00450 3.13523 3.13827 -0.00518 3.14144 -0.00128 -0.00135 3.13912 2.11231 -2.10781 0.00185 -1.02804 1.03503 -3.13849 -3.13691 0.00579 -0.00012 -3.14060 -2.15095 2.02194 -0.05815 0.99330 -1.11700 3.08610 -1.23446 1.92358 2.96712 -0.15804 0.85044 -2.27472 3.13330 -1.05974 1.04533 1.07340 -3.11964 -1.01457 -1.07998 1.01016 3.11523 -0.00002 0.00001 0.00005 -0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 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 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00014 0.00015 0.00025 0.00014 -0.00021 -0.00031 -0.00054 -0.00057 -0.00059 -0.00010 -0.00001 -0.00002 0.00007 0.00000 -0.00006 -0.00008 -0.00015 0.00012 0.00006 0.00003 -0.00003 -0.00086 -0.00077 -0.00077 -0.00067 0.00009 0.00015 0.00005 0.00011 0.00000 0.00002 0.00003 0.00005 -0.00001 -0.00002 0.00000 -0.00005 -0.00006 -0.00004 -0.00010 -0.00012 -0.00004 -0.00006 0.00090 0.00098 0.00089 0.00081 0.00089 0.00080 -0.00094 -0.00104 -0.00102 -0.00111 -0.00100 -0.00109 -0.00014 -0.00019 -0.00018 -0.00007 -0.00011 -0.00011 0.00000 -0.00005 -0.00004 -0.00003 0.00005 0.00014 -0.00002 -0.00006 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00005 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00001 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0.00002 0.00001 -0.00006 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00007 -0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00003 0.00000 -0.00004 0.00004 0.00002 0.00003 -0.00004 0.00003 0.00002 -0.00004 -0.00001 0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00027 -0.00002 -0.00006 0.00015 0.00018 0.00002 -0.00003 0.00003 0.00007 0.00001 -0.00011 0.00002 0.00005 -0.00014 0.00010 0.00003 -0.00007 0.00011 -0.00001 -0.00004 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00022 0.00014 0.00037 0.00038 0.00035 -0.00037 -0.00067 -0.00138 -0.00142 -0.00140 0.00000 -0.00004 0.00007 0.00004 -0.00002 -0.00008 -0.00010 -0.00015 0.00002 -0.00003 0.00005 0.00000 -0.00124 -0.00112 -0.00127 -0.00115 0.00003 0.00009 0.00004 0.00009 0.00002 0.00006 0.00001 0.00006 -0.00035 -0.00036 -0.00034 -0.00035 -0.00035 -0.00033 -0.00005 -0.00009 0.00000 -0.00004 0.00129 0.00127 0.00119 0.00117 0.00115 0.00107 -0.00202 -0.00231 -0.00192 -0.00222 -0.00215 -0.00245 -0.00052 -0.00055 -0.00053 -0.00044 -0.00047 -0.00045 -0.00039 -0.00042 -0.00040 3.45887 2.63155 2.78559 2.61153 2.83398 2.38830 2.36438 2.71837 2.68112 2.68635 2.84308 2.67335 2.67359 2.85786 2.06695 2.64600 2.06358 2.89938 2.08879 2.08884 2.08300 2.88374 2.08842 2.09312 2.08893 2.09040 2.07940 2.87969 2.08711 2.08856 2.08860 2.08518 2.08398 2.05731 2.03012 2.04952 2.13529 2.09837 2.04112 2.15845 2.08361 2.03447 2.11291 2.13580 2.13579 2.09641 2.05099 2.12174 2.08818 2.07325 2.08377 2.06456 2.13486 2.14518 2.08240 2.05561 1.93762 1.93686 1.94141 1.85832 1.89355 1.89336 1.85318 1.93500 1.92587 1.89505 1.92158 1.93141 1.95280 1.94671 1.88282 1.88237 1.90267 1.89545 2.17830 1.92645 2.17832 1.86084 1.88062 1.88701 1.96703 1.97124 1.89328 1.91445 1.93826 1.93161 1.89129 1.89294 1.89422 3.13429 -0.00205 3.13991 -1.08813 1.05796 -0.10345 3.05428 -3.09508 -0.97925 1.06378 -3.13770 0.00694 -0.00123 -3.13978 -3.14123 0.00221 0.00575 -3.13399 -0.00431 -3.14112 3.13437 -0.00243 0.07773 -3.06649 -3.06075 0.07821 -0.00447 3.13532 3.13831 -0.00509 3.14146 -0.00121 -0.00134 3.13918 2.11195 -2.10817 0.00152 -1.02838 1.03468 -3.13882 -3.13696 0.00570 -0.00012 -3.14064 -2.14966 2.02321 -0.05697 0.99447 -1.11585 3.08716 -1.23647 1.92126 2.96519 -0.16026 0.84828 -2.27717 3.13278 -1.06029 1.04481 1.07296 -3.12011 -1.01502 -1.08038 1.00974 3.11483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000008 0.009724 0.001927 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.141974e-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 1 2 2 3 3 4 5 6 6 7 7 8 8 8 9 10 10 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 11 6 14 16 17 12 16 7 9 10 12 9 11 13 19 11 20 15 21 22 23 16 24 25 26 27 28 18 29 30 31 32 33 1.8304 1.3925 1.4739 1.382 1.4997 1.2639 1.2512 1.4385 1.4188 1.4216 1.5044 1.4147 1.4148 1.5123 1.0938 1.4002 1.092 1.5343 1.1053 1.1054 1.1023 1.526 1.1051 1.1076 1.1054 1.1062 1.1004 1.5239 1.1044 1.1052 1.1052 1.1034 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 16 2 2 7 6 6 10 9 9 11 6 6 8 7 7 11 1 1 8 4 4 7 8 8 8 21 21 22 2 2 2 16 16 24 12 12 12 26 26 27 3 3 5 3 3 3 18 18 29 17 17 17 31 31 32 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 14 17 7 9 9 10 12 12 11 13 13 8 19 19 11 20 20 8 10 10 7 15 15 21 22 23 22 23 23 16 24 25 24 25 25 26 27 28 27 28 28 5 14 14 18 29 30 29 30 30 31 32 33 32 33 33 117.8767 116.313 117.4291 122.3417 120.2285 116.9467 123.6709 119.3822 116.5652 121.0605 122.3743 122.3714 120.1176 117.5109 121.5661 119.6425 118.7909 119.3894 118.2898 122.3208 122.9106 119.3111 117.7781 111.019 110.9735 111.2356 106.4733 108.4917 108.4805 106.1944 110.8688 110.3478 108.5697 110.088 110.6603 111.8889 111.5364 107.8739 107.8509 109.0211 108.6001 124.8041 110.3858 124.8029 106.6166 107.7557 108.1117 112.7033 112.9458 108.4772 109.6899 111.0531 110.6722 108.3647 108.4574 108.5308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 6 6 6 17 17 16 16 16 2 2 9 9 2 2 7 7 6 6 12 12 6 6 10 10 11 11 13 13 9 9 13 13 9 9 9 11 11 11 7 7 20 20 4 4 4 7 7 7 2 2 24 24 25 25 3 3 3 29 29 29 30 30 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 6 6 14 14 14 16 16 17 17 17 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 13 13 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 7 9 16 24 25 5 14 18 29 30 10 12 10 12 8 19 8 19 11 20 11 20 4 15 4 15 6 19 6 19 1 10 1 10 21 22 23 21 22 23 1 8 1 8 26 27 28 26 27 28 3 5 3 5 3 5 31 32 33 31 32 33 31 32 179.5692 -0.1259 179.8823 -62.3674 60.5968 -5.9059 175.0361 -177.2562 -56.0255 61.0305 -179.7765 0.3997 -0.0747 -179.8985 -179.978 0.1312 0.3352 -179.5556 -0.2485 -179.9711 179.5832 -0.1394 4.5248 -175.6332 -175.295 4.5471 -0.2581 179.6355 179.8094 -0.297 179.9912 -0.0732 -0.0772 179.8584 121.0263 -120.7684 0.1063 -58.9022 59.303 -179.8223 -179.7317 0.332 -0.0068 -179.9431 -123.2403 115.8484 -3.3318 56.9117 -63.9995 176.8203 -70.7292 110.2127 170.0033 -9.0547 48.7263 -130.3317 179.525 -60.7185 59.8933 61.5015 -178.7421 -58.1303 -61.8785 57.8779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 255.58969999999988 AuxInfo=1/0/N:18,13,15,17,9,10,14,8,12,7,11,6,16,1,4,5,3,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:33ClOOO1O1C3C3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHH/rB:;;;;s2;s6;;s6s8;s7;s1s8s10;s4s7;s8;s2;s12;s3s5s14;s3;s17;s9;s10;s13;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.878594 0.000000 8.829762 3.575475 0.000000 6.286696 2.551567 4.800292 0.000000 8.375192 2.690379 2.308382 3.071939 0.000000 4.515671 1.362947 4.663979 2.823724 3.956648 0.000000 3.993191 2.398913 5.548618 2.358721 4.543376 1.394915 0.000000 2.725162 3.653151 6.526652 5.017775 6.289492 2.415812 2.789679 0.000000 4.016548 2.377637 5.259057 4.216742 5.011259 1.394819 2.416071 1.394835 0.000000 2.690674 3.667178 6.762295 3.600257 5.923582 2.416050 1.394899 2.416054 2.789931 0.000000 1.726223 4.152553 7.185686 4.771768 6.674366 2.789714 2.416014 1.394903 2.416094 1.394953 0.000000 5.143707 2.842453 5.569488 1.246171 4.138306 2.480027 1.456334 4.245907 3.755575 2.458710 3.741553 0.000000 3.082139 4.858664 7.409433 6.480419 7.466256 3.770640 4.283918 1.494641 2.481805 3.798287 2.523338 5.740239 0.000000 6.645313 1.425947 2.338757 3.459499 2.424317 2.378266 3.464057 4.272227 2.963512 4.633638 4.959523 3.880770 5.265166 0.000000 5.305316 4.365453 6.904704 2.383798 5.420608 3.867298 2.583709 5.172002 4.999355 2.903880 4.297710 1.523782 6.634609 5.358903 0.000000 7.966693 2.385115 1.365456 3.548831 1.223607 3.596026 4.423951 5.717949 4.415111 5.724920 6.271917 4.368208 6.765617 1.505997 5.754473 0.000000 10.141920 4.748178 1.431185 5.520846 2.718498 5.917369 6.679899 7.905559 6.629744 7.947807 8.491567 6.459377 8.830374 3.671906 7.684466 2.365309 0.000000 11.069844 5.969352 2.398249 6.911541 4.207842 7.045914 7.871217 8.803711 7.577556 9.057846 9.477335 7.766011 9.574020 4.720249 8.977518 3.661391 1.513844 0.000000 4.881728 2.610586 4.984442 4.883716 5.041839 2.153209 3.400195 2.156928 1.087254 3.877155 3.402557 4.630769 2.677554 2.838244 5.970468 4.304604 6.379031 7.215908 0.000000 2.795011 4.565712 7.566479 3.940602 6.595705 3.411651 2.172338 3.388388 3.875713 1.086137 2.135652 2.697919 4.657286 5.548622 2.521218 6.513013 8.673258 9.808826 4.962926 0.000000 3.013588 5.522578 8.315865 7.019185 8.190658 4.406321 4.788020 2.140806 3.200823 4.154882 2.844486 6.218021 1.095111 6.103147 7.002060 7.584224 9.724112 10.528437 3.424946 4.899124 0.000000 3.010782 5.523962 7.790415 7.020038 8.039212 4.407439 4.788289 2.140742 3.202158 4.154185 2.843244 6.218259 1.095040 5.773386 7.001656 7.263953 9.212468 9.849679 3.431645 4.897947 1.788347 0.000000 4.173392 4.815609 7.055438 6.784044 7.316393 3.968041 4.784572 2.157920 2.574512 4.573962 3.435478 6.216134 1.095621 5.032130 7.280460 6.526388 8.479516 9.135684 2.299743 5.526413 1.762194 1.761980 0.000000 6.952643 2.060213 2.593152 4.425893 3.109707 2.887606 4.177111 4.363770 3.022493 5.230354 5.306000 4.792618 5.095177 1.094604 6.295629 2.129389 3.946909 4.805192 2.500146 6.229013 5.918217 5.656882 4.643885 0.000000 6.280616 2.086597 2.585054 3.693513 3.102690 2.519015 3.407068 4.085148 2.980918 4.405930 4.685358 3.905817 5.057705 1.096510 5.264572 2.122269 3.937741 4.796727 3.003477 5.277977 6.001612 5.369450 4.917997 1.804843 0.000000 5.035757 4.843520 7.722687 3.089816 6.151879 4.205881 2.892128 5.207801 5.202728 2.901350 4.218635 2.161994 6.613040 5.999110 1.092975 6.507112 8.551898 9.878115 6.206671 2.344518 6.810441 7.042885 7.328896 6.842365 5.990936 0.000000 5.035235 4.843189 7.145633 3.090316 5.944406 4.205691 2.891945 5.207285 5.202378 2.900948 4.218122 2.162044 6.612564 5.657782 1.093063 6.124698 7.956922 9.141428 6.208921 2.344115 7.043308 6.809522 7.327975 6.613221 5.349027 1.805781 0.000000 6.397372 4.857859 7.040881 2.473865 5.376919 4.625544 3.476864 6.178375 5.868389 3.977932 5.372785 2.146276 7.657829 5.781892 1.095008 5.902906 7.633247 8.964485 6.773784 3.607855 8.043989 8.043636 8.248753 6.773842 5.753567 1.768508 1.768363 0.000000 10.175155 4.937032 2.072145 5.188139 2.692707 6.046666 6.595396 8.137863 6.922777 7.861395 8.553668 6.168024 9.184290 4.019059 7.243791 2.644617 1.095646 2.147827 6.837063 8.474190 10.077196 9.530725 8.954075 4.543171 4.163226 8.172997 7.479531 7.074813 0.000000 10.605279 4.927481 2.072296 5.727521 2.692761 6.211032 7.023512 8.285370 6.945174 8.351271 8.910847 6.760740 9.210994 4.018840 8.019156 2.644701 1.095785 2.147835 6.637851 9.095566 10.034732 9.700423 8.813969 4.173935 4.535320 8.812703 8.423713 7.919677 1.788373 0.000000 12.070845 6.870668 3.355594 7.595850 4.836955 7.993756 8.758563 9.837682 8.598467 9.978054 10.468819 8.528652 10.644180 5.694121 9.675031 4.504464 2.161449 1.093528 8.257793 10.685890 11.589219 10.929102 10.213879 5.816641 5.807616 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8.570016 6.237620 2.302856 6.809786 7.067707 7.368126 6.603167 6.871737 0.000000 5.057579 4.959929 7.032340 3.132272 7.965807 4.318708 2.933828 5.305682 5.297995 2.913924 4.234717 2.196334 6.712032 6.411404 1.106191 7.118831 7.941272 8.033698 6.327847 2.286765 7.105703 6.910472 7.453125 6.934065 6.724029 1.787536 0.000000 6.455142 4.955687 6.737262 2.492152 7.440520 4.731789 3.503335 6.287901 5.967704 4.003100 5.402601 2.145063 7.774974 6.409756 1.100364 6.793834 7.394330 7.578644 6.900841 3.587071 8.134131 8.164109 8.389694 6.918257 6.958890 1.795999 1.791911 0.000000 10.225369 4.264383 2.116429 4.691309 2.723945 5.632844 6.270828 7.987402 6.627065 7.682805 8.410341 5.830282 9.117266 4.062665 7.104375 2.680120 1.104441 2.200253 6.515845 8.343979 9.848123 9.745230 8.858202 4.765197 4.580187 7.803189 7.730908 6.953889 0.000000 10.788143 4.870401 2.121627 6.015419 2.726140 6.212967 7.139153 8.299261 6.902364 8.485334 8.973150 7.013927 9.206336 4.143757 8.411532 2.721969 1.105218 2.203834 6.523997 9.283470 10.005370 9.795028 8.754040 4.782890 4.350187 9.104423 8.946000 8.413553 1.793044 0.000000 11.602059 6.000044 3.397836 6.205922 4.916132 7.237413 7.800940 9.452222 8.159963 9.136683 9.853813 7.315628 10.523605 5.782894 8.468926 4.575825 2.163024 1.105243 8.030188 9.738743 11.405997 10.946141 10.249632 6.680076 5.872286 9.362426 8.845835 8.249516 2.550162 2.556539 0.000000 10.580626 5.284989 2.682627 6.017036 4.686236 6.392075 7.111605 8.350577 7.105060 8.345926 8.875321 6.928599 9.288538 4.914247 8.194796 4.005257 2.178941 1.103421 6.888598 9.043972 10.244915 9.615174 8.960670 5.883648 4.697416 9.093077 8.438358 8.196269 3.114890 2.551378 1.790970 0.000000 9.998177 4.722670 2.669741 4.688026 4.675117 5.820530 6.231703 8.031266 6.828039 7.521007 8.297446 5.721406 9.190449 4.835390 6.841966 3.966735 2.173671 1.102798 6.870411 8.070121 10.081237 9.555372 9.052201 5.858094 4.901067 7.784553 7.133802 6.686362 2.542751 3.113611 1.791509 1.790856 0.000000 0.6270427 0.1700149 0.1436904 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= 205 205 205 205 206 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 51143 LenC2= 8718 LenP2D= 27491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.37D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 205 206 207 207 207 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1263.77383434616 -1263.01075163028 0.763082715885 -1263.71386325688 -0.703111626602 -1263.98854926140 -0.274686004520 -1264.16127060974 -0.172721348345 -1264.18570397538 -0.024433365631 -1264.19383870072 -0.008134725348 -1264.19527976802 -0.001441067296 -1264.19542598830 -0.000146220279 -1264.19543837668 -0.000012388380 -1264.19544106031 -0.000002683631 -1264.19547518249 -0.000034122175 -1264.19547506899 0.000000113495 -1264.19547535640 -0.000000287408 -1264.19547559532 -0.000000238926 -1264.19547564467 -0.000000049342 -1264.19547564758 -0.000000002909 -1264.19547564763 -0.000000000051 -1264.19547564768 -0.000000000056 -1264.19547564765 0.000000000031 -1264.19547565 20 1.260484930097e+03 -5.785529750945e+03 1.854573866335e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05961275e-01 1.46090465e+00 -8.79172012e-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 17 8 8 8 8 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 0.041892728 0.005766080 -0.013442864 -0.010517501 -0.013948072 0.017098566 0.009108090 0.022516800 -0.009826049 -0.025370053 -0.011068620 0.005404175 -0.013279785 -0.024797299 0.011777974 0.000815977 0.018049313 0.000169654 0.007300836 -0.013903111 -0.002420869 0.001324500 0.023941210 0.004372386 0.000334708 -0.001264625 -0.001074774 0.014158008 0.005559625 -0.002353612 -0.028994551 -0.014956434 0.006832699 -0.001207698 -0.023754695 -0.004314511 0.001153534 0.006810843 0.001309994 -0.001007635 0.008742036 -0.001251946 -0.002592209 0.000614151 0.000848441 0.019309846 0.003484427 0.004279680 -0.030209417 -0.008051395 -0.003366475 0.004554937 0.007716538 -0.003021149 -0.001499826 0.004118907 0.001505121 0.000124594 -0.004891755 -0.000923025 0.008056010 0.001702910 0.000393875 0.006460751 0.002640110 -0.004575562 -0.004179606 0.001824495 0.001905920 -0.003886379 0.011252836 -0.002118216 0.001270701 0.005648720 -0.006360191 0.009735088 -0.001481381 0.000289720 0.007509170 -0.000143064 -0.006610572 -0.004077564 -0.001274916 0.001265060 0.001072983 -0.007960011 0.000768530 -0.000336609 -0.005034724 0.006242453 -0.005629730 -0.003116377 0.000215982 -0.001986473 0.005343822 0.003582934 0.000592577 -0.000086343 -0.006603346 0.041892728 0.010352418 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1264.22693208500 -1264.22695375909 -0.000021674091 -1264.22695385413 -0.000000095036 -1264.22695386066 -0.000000006529 -1264.22695396055 -0.000000099895 -1264.22695396324 -0.000000002689 -1264.22695396337 -0.000000000130 -1264.22695396343 -0.000000000062 -1264.22695396345 -0.000000000014 -1264.22695396 9 1.259145113182e+03 -5.728787530659e+03 1.826869660756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 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 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 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74383 1.22402 0.97468 1.01008 1.08774 0.92878 1.78256 1.80320 1.80177 0.22898 0.22719 0.22790 0.66514 0.92995 0.90525 0.58914 0.95899 0.96641 1.13238 0.85924 0.95255 0.90900 1.02280 1.13135 1.26427 0.22656 0.29211 0.41639 1.13243 0.85925 0.95629 0.88926 1.05553 1.22048 1.13446 0.24515 0.43463 0.30937 1.13256 0.85911 0.98021 0.86491 1.05918 1.33380 0.96398 0.21353 0.43035 0.35476 1.13255 0.85914 0.97895 0.85792 1.24851 1.01577 1.10527 0.38106 0.37879 0.27298 1.17445 0.81383 0.77545 0.32709 0.76878 0.94775 0.81026 -0.00669 0.01510 0.14961 1.17433 0.81389 0.74718 0.49718 0.89960 0.88754 0.82436 -0.21871 -0.03923 0.19478 1.17442 0.81388 0.75918 0.38088 0.90777 0.89698 0.76482 -0.21125 -0.18904 0.12698 1.17429 0.81399 0.74313 0.56951 0.90803 0.91197 0.82770 0.11595 0.22444 0.28514 1.17436 0.81389 0.75159 0.55853 0.91559 0.92599 0.77811 0.04560 0.07459 0.23048 1.17443 0.81383 0.73343 0.76095 0.74294 0.94647 0.86216 -0.01415 0.10415 0.23335 1.17465 0.81384 0.79110 0.34226 0.85987 0.90000 0.69208 0.06200 0.08159 0.16932 1.17418 0.81431 0.72323 0.72609 0.92907 0.87540 0.93357 0.22405 0.16661 0.23371 1.17435 0.81407 0.74523 0.67711 0.84843 0.80000 0.96287 0.09932 0.08759 0.16911 1.17420 0.81424 0.72609 0.72069 0.92728 0.89152 0.91541 0.22642 0.20441 0.19823 1.17461 0.81388 0.80585 0.23918 0.89073 0.73999 0.81142 0.05667 0.15706 0.06133 1.17445 0.81423 0.75240 0.60085 0.68685 0.94439 0.94137 0.04770 0.17518 0.07813 1.17421 0.81437 0.72620 0.68417 0.92518 0.93559 0.86228 0.20542 0.22558 0.11997 0.51622 0.22725 0.51332 0.21464 0.50473 0.24375 0.50474 0.24421 0.51188 0.26364 0.50856 0.25667 0.50853 0.26363 0.50593 0.25573 0.50543 0.25778 0.50596 0.23035 0.51213 0.24753 0.51285 0.25970 0.50700 0.28176 0.50890 0.26490 0.50759 0.24798 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 Cl O O O O 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 -0.055606 -0.206636 -0.236841 -0.192394 -0.230924 0.224380 0.219083 0.575370 -0.574152 -0.268733 -0.357557 0.113307 -0.800197 -0.378073 -0.798492 0.249277 -0.215564 -0.672967 0.256538 0.272040 0.251522 0.251049 0.224477 0.234773 0.227839 0.238342 0.236786 0.263694 0.240341 0.227447 0.211242 0.226197 0.244434 0.00000 2.57708552e-01 1.00129476e+00 -5.37915867e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6550 2.5450 -1.3672 2.9624 -106.9008 -101.4515 -118.8791 -3.5764 9.5507 3.1644 2.1764 7.6256 -9.8020 -3.5764 9.5507 3.1644 -193.5549 -37.2441 6.5810 8.9659 -18.0110 -28.3002 2.1114 -24.7022 9.5926 14.2161 -6709.6738 -1698.0555 -665.8430 19.2560 390.1619 -46.0043 -192.0173 240.5183 -229.4669 -1415.8460 -1388.2548 -393.4469 -82.3407 46.5678 10.2500 0 -1264.226954 5.995E-9 1.464E-5 1.6180812,5.669477,-7.2875582,-2.6589622,7.1007214,2.3526741 C01 [X(C13H15Cl1O4)] 0.2577086 1.0012948 -0.5379159 @ -0.000020519 0.000007102 0.000004815 0.000005963 -0.000045672 -0.000013233 -0.000019220 -0.000013197 0.000038346 0.000026939 -0.000002751 -0.000004588 -0.000002212 -0.000010993 0.000001865 0.000006034 -0.000002772 0.000000114 0.000006206 0.000024394 -0.000003754 -0.000025574 0.000004424 0.000009278 0.000016128 0.000006012 0.000002232 -0.000008563 0.000000942 0.000000408 0.000039842 -0.000000910 -0.000010417 -0.000030548 -0.000016879 -0.000005051 -0.000000682 0.000011781 -0.000001141 -0.000034777 0.000051232 0.000037650 0.000018140 0.000015716 0.000013044 -0.000012921 0.000002029 -0.000039959 0.000041437 0.000000817 0.000001285 -0.000006105 -0.000002650 -0.000003486 -0.000004824 -0.000002418 0.000005198 0.000005415 0.000005369 -0.000000582 -0.000003492 0.000003027 0.000008396 -0.000000937 0.000002902 0.000006692 -0.000003968 0.000001596 0.000002850 0.000002531 -0.000007772 -0.000005427 0.000003717 -0.000004249 -0.000006493 -0.000005523 -0.000003814 -0.000006318 0.000003372 0.000004085 -0.000009277 0.000004317 -0.000004611 -0.000010403 -0.000002823 -0.000009992 -0.000003160 -0.000001205 -0.000004331 -0.000002082 0.000003761 -0.000007647 -0.000002827 -0.000004978 -0.000000708 -0.000001665 0.000005070 -0.000000062 -0.000002309 255.58969999999988 AuxInfo=1/0/N:18,13,15,17,9,10,14,8,12,7,11,6,16,1,4,5,3,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:33ClOOO1O1C3C3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHH/rB:;;;;s2;s6;;s6s8;s7;s1s8s10;s4s7;s8;s2;s12;s3s5s14;s3;s17;s9;s10;s13;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000136816 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H15ClO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.58969999999988 0 1 AuxInfo=1/0/N:18,13,15,17,9,10,14,8,12,7,11,6,16,1,4,5,3,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:33ClOOO1O1C3C3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHH/rB:;;;;s2;s6;;s6s8;s7;s1s8s10;s4s7;s8;s2;s12;s3s5s14;s3;s17;s9;s10;s13;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15325.inp" -scrdir="/scratch/" chk=000136816-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 000136816 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 35 16 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 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 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000099 0.000030 0.091505 0.029811 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.378857e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1378.5457990870 218 504 218 71 71 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 33 33 33 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 0 255.58969999999988 AuxInfo=1/0/N:18,13,15,17,9,10,14,8,12,7,11,6,16,1,4,5,3,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:33ClOOO1O1C3C3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHH/rB:;;;;s2;s6;;s6s8;s7;s1s8s10;s4s7;s8;s2;s12;s3s5s14;s3;s17;s9;s10;s13;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.029856 0.000000 8.705017 2.884540 0.000000 6.472344 2.686371 4.274877 0.000000 9.135471 3.330603 2.334369 5.030226 0.000000 4.637919 1.392535 4.172153 2.993076 4.611533 0.000000 4.128054 2.419490 5.095990 2.434502 5.668758 1.438495 0.000000 2.809604 3.762530 6.294781 5.225582 6.593470 2.482657 2.900840 0.000000 4.105863 2.462928 4.926932 4.405973 5.197975 1.418792 2.477347 1.414687 0.000000 2.782154 3.699617 6.410819 3.691056 6.952376 2.437927 1.421570 2.465863 2.797293 0.000000 1.830438 4.200120 6.898610 4.889903 7.328989 2.807840 2.462793 1.414791 2.406899 1.400193 0.000000 5.294898 2.914114 5.112747 1.263854 5.798460 2.594658 1.504432 4.404327 3.880911 2.526414 3.825847 0.000000 3.138937 5.011261 7.302248 6.716252 7.480224 3.866326 4.413127 1.512307 2.548739 3.859257 2.565149 5.916591 0.000000 6.873408 1.473944 2.389134 4.059718 2.464502 2.455821 3.766449 4.256660 2.842626 4.893610 5.076718 4.387965 5.174267 0.000000 5.361868 4.440183 6.570691 2.418696 7.255827 3.952135 2.601727 5.263956 5.073837 2.921197 4.318115 1.534318 6.732577 5.913384 0.000000 8.291425 2.399149 1.381999 4.314750 1.251186 3.711673 4.808656 5.753489 4.339964 6.094305 6.470536 5.020391 6.699804 1.526030 6.529549 0.000000 10.108684 4.208452 1.499743 5.038225 2.781714 5.546290 6.327686 7.763187 6.394518 7.695952 8.299198 6.077162 8.796202 3.785909 7.429933 2.448806 0.000000 10.549044 5.003917 2.424561 5.420403 4.265672 6.207797 6.823958 8.374380 7.092182 8.138712 8.802898 6.457017 9.432782 4.791520 7.685171 3.711275 1.523866 0.000000 4.959916 2.722353 4.700564 5.102545 4.801433 2.183273 3.469535 2.151091 1.093779 3.890992 3.393152 4.772969 2.719728 2.490267 6.065817 4.005494 6.177497 6.966984 0.000000 2.869330 4.591268 7.226721 3.983658 7.823997 3.436522 2.179189 3.439441 3.888882 1.091997 2.150763 2.723921 4.715564 5.878482 2.496429 6.985994 8.429051 8.783735 4.982439 0.000000 3.033032 5.692698 8.130644 7.268273 8.080114 4.517010 4.921167 2.169788 3.284008 4.212879 2.885830 6.394648 1.105338 5.898662 7.076972 7.411547 9.607331 10.328167 3.495302 4.948521 0.000000 3.036983 5.689071 7.855305 7.242848 8.285002 4.513750 4.920089 2.169242 3.282061 4.215118 2.887699 6.391981 1.105371 5.896466 7.102094 7.407882 9.353142 9.843070 3.495137 4.951785 1.771030 0.000000 4.237683 4.981476 6.980098 7.041699 7.041794 4.065663 4.917001 2.170175 2.647885 4.635949 3.473154 6.404898 1.102278 4.824313 7.396458 6.317502 8.464737 9.167797 2.353488 5.587563 1.791552 1.791452 0.000000 6.849048 2.134106 3.318940 4.695396 2.597341 2.783257 4.126421 4.174684 2.840139 5.107419 5.119688 4.893654 4.923366 1.105149 6.365170 2.150413 4.588320 5.742931 2.306490 6.123761 5.499777 5.785625 4.480040 0.000000 6.821382 2.129489 2.585402 4.665549 3.223112 2.763981 4.114787 4.142107 2.808161 5.091001 5.093842 4.890805 4.886293 1.107634 6.392790 2.171800 4.050651 4.823269 2.271055 6.110364 5.749533 5.462449 4.441639 1.819891 0.000000 5.032786 4.888351 7.267529 3.175826 7.668681 4.248064 2.888376 5.234908 5.217278 2.882315 4.186640 2.200157 6.637351 6.325962 1.105418 7.040765 8.175806 8.570016 6.237620 2.302857 6.809786 7.067707 7.368126 6.603167 6.871737 0.000000 5.057579 4.959928 7.032340 3.132272 7.965807 4.318708 2.933827 5.305681 5.297995 2.913923 4.234717 2.196333 6.712032 6.411404 1.106190 7.118830 7.941272 8.033698 6.327847 2.286765 7.105702 6.910472 7.453125 6.934064 6.724028 1.787536 0.000000 6.455142 4.955687 6.737262 2.492153 7.440520 4.731789 3.503336 6.287901 5.967705 4.003100 5.402601 2.145063 7.774974 6.409756 1.100365 6.793835 7.394331 7.578644 6.900842 3.587071 8.134131 8.164109 8.389695 6.918257 6.958890 1.795999 1.791911 0.000000 10.225369 4.264383 2.116429 4.691308 2.723945 5.632844 6.270828 7.987402 6.627065 7.682806 8.410341 5.830283 9.117266 4.062665 7.104375 2.680121 1.104441 2.200253 6.515845 8.343980 9.848123 9.745231 8.858202 4.765197 4.580188 7.803189 7.730908 6.953890 0.000000 10.788142 4.870401 2.121627 6.015419 2.726140 6.212967 7.139153 8.299260 6.902363 8.485334 8.973150 7.013927 9.206335 4.143757 8.411531 2.721969 1.105217 2.203833 6.523996 9.283470 10.005370 9.795028 8.754040 4.782890 4.350187 9.104422 8.945999 8.413553 1.793045 0.000000 11.602059 6.000044 3.397836 6.205922 4.916132 7.237413 7.800940 9.452221 8.159962 9.136683 9.853812 7.315628 10.523604 5.782895 8.468926 4.575824 2.163024 1.105242 8.030187 9.738744 11.405997 10.946141 10.249632 6.680076 5.872286 9.362426 8.845835 8.249516 2.550162 2.556539 0.000000 10.580626 5.284989 2.682627 6.017036 4.686236 6.392075 7.111605 8.350577 7.105060 8.345927 8.875321 6.928600 9.288538 4.914247 8.194796 4.005256 2.178941 1.103421 6.888598 9.043973 10.244916 9.615175 8.960670 5.883649 4.697416 9.093077 8.438358 8.196270 3.114889 2.551377 1.790969 0.000000 9.998177 4.722670 2.669742 4.688025 4.675117 5.820530 6.231703 8.031266 6.828039 7.521007 8.297445 5.721406 9.190450 4.835391 6.841966 3.966734 2.173671 1.102798 6.870411 8.070121 10.081237 9.555372 9.052202 5.858094 4.901067 7.784553 7.133801 6.686362 2.542751 3.113611 1.791509 1.790856 0.000000 C13H15ClO4 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 0 255.58969999999988 AuxInfo=1/0/N:18,13,15,17,9,10,14,8,12,7,11,6,16,1,4,5,3,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:33ClOOO1O1C3C3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHH/rB:;;;;s2;s6;;s6s8;s7;s1s8s10;s4s7;s8;s2;s12;s3s5s14;s3;s17;s9;s10;s13;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6270428 0.1700149 0.1436904 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= 10153 NPrTT= 51143 LenC2= 8718 LenP2D= 27491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.37D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 206 207 207 207 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1263.84145071659 -1263.16675651980 0.674694196786 -1263.73469192530 -0.567935405493 -1263.88061191847 -0.145919993176 -1264.18796981222 -0.307357893751 -1264.20617602637 -0.018206214151 -1264.22437402009 -0.018197993713 -1264.22673007067 -0.002356050582 -1264.22699679978 -0.000266729116 -1264.22701695023 -0.000020150444 -1264.22702202726 -0.000005077035 -1264.22691462772 0.000107399547 -1264.22691382828 0.000000799431 -1264.22691503188 -0.000001203596 -1264.22691507526 -0.000000043377 -1264.22691512864 -0.000000053383 -1264.22691513009 -0.000000001446 -1264.22691513014 -0.000000000052 -1264.22691513016 -0.000000000018 -1264.22691513015 0.000000000003 -1264.22691513 20 1.259145208319e+03 -5.728787399563e+03 1.826869477026e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185735. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 4.15D+02 1.25D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.87D+02 3.07D+00. 99 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 5.53D-01 1.07D-01. 99 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 4.20D-04 2.36D-03. 72 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 4.75D-08 1.41D-05. 10 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 3.48D-12 1.78D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.27D-15 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 481 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.660 -13.347 178.922 9.974 0.898 103.825 410.356 -32.907 319.208 36.253 3.039 182.361 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2087.300S 2017-07-10T16:26:08.000+02:00 -100.71068 -18.81265 -18.81246 -18.77035 -18.74731 -10.03876 -9.99237 -9.99074 -9.98080 -9.97247 -9.95968 -9.95090 -9.93605 -9.93502 -9.92886 -9.91051 -9.89803 -9.89571 -9.18966 -7.01533 -7.00172 -7.00143 -1.01828 -0.99116 -0.94256 -0.93906 -0.82397 -0.77294 -0.73640 -0.72331 -0.69511 -0.67550 -0.66539 -0.64073 -0.58730 -0.57490 -0.55661 -0.51736 -0.51247 -0.48611 -0.46657 -0.45093 -0.43867 -0.43551 -0.43093 -0.41102 -0.40512 -0.40313 -0.39762 -0.39209 -0.37533 -0.36977 -0.36390 -0.35637 -0.35472 -0.35336 -0.34852 -0.33934 -0.33389 -0.32265 -0.32020 -0.30889 -0.30819 -0.30037 -0.27736 -0.27363 -0.26210 -0.24593 -0.23513 -0.20933 -0.19140 -0.09640 -0.06821 -0.05072 -0.02435 -0.01375 0.04615 0.05200 0.08387 0.08606 0.09188 0.09422 0.09960 0.10237 0.10836 0.12460 0.13351 0.13478 0.14416 0.14827 0.15352 0.16091 0.16278 0.16887 0.17200 0.17382 0.18233 0.18917 0.19591 0.20539 0.21329 0.22221 0.23180 0.23638 0.23794 0.23913 0.24947 0.25678 0.25786 0.26569 0.27119 0.27583 0.28161 0.29299 0.30206 0.30987 0.31923 0.32615 0.33342 0.33726 0.34288 0.34802 0.35029 0.36684 0.37733 0.38112 0.39635 0.40361 0.40832 0.41562 0.42558 0.43148 0.44192 0.45312 0.46385 0.47351 0.47779 0.49239 0.50586 0.51256 0.53720 0.54378 0.55216 0.60007 0.60581 0.61732 0.64965 0.65980 0.68469 0.68513 0.69529 0.70705 0.72510 0.75248 0.76322 0.79412 0.80264 0.80420 0.82980 0.83605 0.85541 0.86342 0.87994 0.89820 0.90067 0.90487 0.93930 0.94603 0.97437 1.00397 1.01094 1.02224 1.05093 1.06207 1.06445 1.07241 1.07728 1.08667 1.08877 1.09797 1.10895 1.12359 1.13847 1.15725 1.16981 1.23843 1.25616 1.26438 1.29316 1.32284 1.36463 1.42130 1.63095 1.67945 1.70447 1.80679 5.87165 5.90803 5.92284 8.83301 22.26599 22.40532 22.48284 22.49261 22.56594 22.58284 22.58549 22.61590 22.61711 22.62694 22.68156 22.69763 22.78534 41.49279 41.51619 41.54073 41.55861 217.73842 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 Cl O O O O 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 -0.055648 -0.206663 -0.236814 -0.192397 -0.230872 0.224540 0.219024 0.575336 -0.574213 -0.268758 -0.357449 0.113311 -0.800234 -0.378021 -0.798479 0.249169 -0.215557 -0.672949 0.256543 0.272041 0.251531 0.251047 0.224489 0.234740 0.227836 0.238341 0.236765 0.263697 0.240343 0.227445 0.211240 0.226190 0.244427 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 Cl O O O O C C C C C C C C C C C C C -0.055648 -0.206663 -0.236814 -0.192397 -0.230872 0.224540 0.219024 0.575336 -0.317671 0.003283 -0.357449 0.113311 -0.073166 0.084555 -0.059676 0.249169 0.252231 0.008908 0.00000 2.85791965e-01 -7.81185126e-01 8.16385102e-01 2.32660110e+02 -1.33469702e+01 1.78922321e+02 9.97422190e+00 8.98125870e-01 1.03824744e+02 -16.9533 -7.3916 -0.0020 -0.0014 -0.0012 3.5157 5.3059 16.7451 24.2659 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.4956 16.6513 24.2125 48.0313 50.4189 68.8803 90.2018 109.2866 119.0847 147.2430 154.8432 180.2352 183.7484 201.1385 230.8570 236.5359 252.6103 301.1995 333.6242 338.6354 343.6866 359.8375 403.4868 429.4448 448.3080 514.4894 552.5495 582.4654 593.1566 634.7146 637.2028 683.4194 713.4415 733.9832 766.2445 789.8644 799.0440 855.0964 886.6120 918.2092 929.1768 941.0519 994.5298 1005.0366 1016.2887 1020.5554 1026.2322 1043.8345 1056.9209 1115.3203 1134.6620 1165.9139 1183.3732 1231.3102 1249.1389 1252.0178 1259.6336 1278.1422 1345.1247 1357.8475 1365.2821 1368.7471 1380.0803 1400.8050 1401.9766 1451.1008 1452.3054 1458.1060 1462.9253 1468.2665 1469.0512 1471.9572 1483.8087 1485.3868 1546.3700 1598.8585 1606.0566 1644.7464 2984.1505 2984.5138 2987.7101 2997.7052 3012.8485 3066.6274 3067.2171 3071.4687 3074.1120 3094.3359 3099.3161 3111.8444 3124.3184 3158.8351 3183.6123 3.0406 6.0878 4.9991 3.1375 5.9460 4.5842 4.8725 1.0455 3.5924 4.6704 5.6122 2.6724 1.0923 3.8284 3.6220 3.0488 1.7429 5.5779 5.4324 5.6042 3.8380 6.2372 3.7140 4.4330 2.9713 3.8781 3.2743 5.3986 5.4836 3.8595 4.9075 6.2382 5.6774 2.9023 6.3157 3.5960 1.1154 1.5498 1.4250 3.9632 4.8682 3.8319 1.8082 1.9569 2.2079 1.8096 2.5968 1.5392 2.9970 2.2398 1.4623 1.6773 2.0703 3.3794 1.5104 1.4501 3.6939 1.3998 1.5439 1.7480 2.3329 1.4595 3.9682 1.2695 1.2436 1.1385 1.1170 1.0449 1.0397 1.0583 1.1829 1.0675 2.2506 1.0971 6.0931 8.1711 6.9606 10.2868 1.0557 1.0381 1.0370 1.0359 1.0582 1.1063 1.0970 1.0976 1.1065 1.0985 1.0999 1.1028 1.0988 1.0901 1.0912 0.0004 0.0010 0.0017 0.0043 0.0089 0.0128 0.0234 0.0074 0.0300 0.0597 0.0793 0.0511 0.0217 0.0913 0.1137 0.1005 0.0655 0.2981 0.3563 0.3786 0.2671 0.4758 0.3563 0.4817 0.3518 0.6048 0.5890 1.0791 1.1367 0.9161 1.1740 1.7167 1.7026 0.9212 2.1848 1.3218 0.4196 0.6677 0.6600 1.9687 2.4764 1.9994 1.0538 1.1646 1.3436 1.1105 1.6113 0.9881 1.9725 1.6416 1.1092 1.3433 1.7081 3.0187 1.3885 1.3392 3.4532 1.3474 1.6458 1.8989 2.5620 1.6110 4.4530 1.4677 1.4401 1.4124 1.3881 1.3089 1.3109 1.3442 1.5041 1.3628 2.9195 1.4262 8.5845 12.3069 10.5784 16.3956 5.5388 5.4479 5.4540 5.4847 5.6596 6.1299 6.0805 6.1006 6.1610 6.1973 6.2252 6.2919 6.3195 6.4088 6.5163 0.6486 3.9451 0.9758 1.9177 0.7261 0.5996 1.6856 0.2941 1.5906 0.9270 1.6381 8.0564 1.0474 5.3523 1.5253 0.9499 1.9195 5.5933 3.1614 2.8644 7.8420 3.1442 1.4791 2.2793 3.3544 3.1127 0.9134 1.9415 33.8890 0.0545 2.5584 8.4804 22.8658 0.8823 36.9516 12.9303 3.6845 18.3826 16.9051 12.6875 39.8706 72.6595 9.5296 0.5723 21.3267 3.0251 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