Gaussian 09 GINC-KIMIK2151 CBGUSER 000000298 EM64L-G09RevD.01 17-Apr-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 311.03409999999985 0 1 AuxInfo=1/0/N:14,15,17,18,13,12,19,10,11,20,16,1,2,8,9,4,3,5,6,7/E:(1,2)(3,4)(12,13)(19,20)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,11.3,18.1,19.1,20.1/rA:32ClClOOO1O1O1NNCCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s3s10;s11;s4s10;s12;s12;s5s8;s14;s15;s9s17s18;s1s2s16;s10;s11;s13;s13;s8;s14;s15;s3;s17;s18;s4;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23870.inp" -scrdir="/scratch/" chk=000000298.chk nprocshared=12 mem=21GB #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 000000298 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 35 35 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 4 4 5 6 7 8 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 20 20 20 11 28 13 31 16 9 9 10 16 25 19 11 13 21 12 22 14 15 23 24 17 26 18 27 20 19 29 19 30 32 1.8438 1.8764 1.4639 0.9912 1.4806 0.9882 1.2725 1.2922 1.2911 1.4783 1.3899 1.026 1.4842 1.5702 1.5343 1.1055 1.52 1.1095 1.4184 1.418 1.1057 1.1079 1.408 1.0961 1.4081 1.0935 1.5425 1.4122 1.093 1.4124 1.0932 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 10 10 16 6 6 7 8 8 8 11 11 13 3 3 3 10 10 12 11 11 14 4 4 4 10 10 23 12 12 17 12 12 18 5 5 8 14 14 19 15 15 19 9 9 17 1 1 1 2 2 16 3 4 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 28 31 16 25 25 7 19 19 11 13 21 13 21 21 10 12 22 12 22 22 14 15 15 10 23 24 23 24 24 17 26 26 18 27 27 8 20 20 19 29 29 19 30 30 17 18 18 2 16 32 16 32 32 109.2721 110.2062 122.5984 114.4381 121.3731 124.0043 117.9506 118.0449 109.4566 108.0436 107.255 113.7731 107.9803 110.1404 109.4513 107.1195 110.8035 112.3862 107.5384 109.5721 120.1391 120.2486 119.6091 105.3659 111.0183 110.7287 110.621 109.4679 109.569 120.7042 119.4674 119.8271 120.4681 118.8333 120.67 124.2223 123.6525 112.124 118.4748 122.0672 119.4561 118.7048 121.8661 119.4282 118.8541 119.1118 122.0327 111.1336 110.9999 106.7976 108.3426 105.4901 113.9721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 31 31 31 16 16 16 25 25 25 10 10 25 25 6 6 7 7 8 8 8 13 13 13 21 21 21 8 8 8 11 11 11 21 21 21 3 3 10 10 22 22 11 11 15 15 11 11 14 14 12 12 26 26 12 12 27 27 5 5 5 8 8 8 14 14 29 29 15 15 30 30 3 3 3 4 4 4 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 11 11 11 13 13 13 10 10 10 10 10 10 16 16 16 16 19 19 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 192 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 32 32 32 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= 11628 NPrTT= 58424 LenC2= 9418 LenP2D= 29754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.99D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00230 0.00471 0.00521 0.00552 0.00578 0.00881 0.01155 0.01346 0.01536 0.01561 0.01866 0.01914 0.01921 0.01936 0.01943 0.01957 0.01960 0.02702 0.03558 0.04224 0.04795 0.05131 0.05730 0.05922 0.06426 0.06834 0.07023 0.08090 0.09077 0.10690 0.10913 0.13368 0.15438 0.15894 0.15995 0.15998 0.16005 0.16032 0.16281 0.16527 0.17862 0.18231 0.19104 0.19776 0.20895 0.22001 0.22385 0.22777 0.22992 0.23225 0.24014 0.24081 0.24660 0.25000 0.25006 0.25026 0.25800 0.26391 0.27313 0.27576 0.30540 0.31718 0.32622 0.32816 0.32921 0.33161 0.33667 0.33960 0.34085 0.34151 0.34416 0.34449 0.34471 0.35181 0.36424 0.39787 0.40103 0.42906 0.43165 0.43231 0.43760 0.44309 0.44748 0.47494 0.49868 0.62489 0.66834 0.69419 0.69727 RFO step: Lambda=-6.83509895D-08. 1 2 0.00144860 0.00000081 0.00000064 0.00000020 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 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 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 3.49362 3.53345 2.75136 1.90321 2.79566 1.86717 2.39996 2.44270 2.44049 2.79991 2.58797 1.94136 2.80303 3.00332 2.90031 2.09484 2.87815 2.10015 2.68297 2.67852 2.08679 2.09552 2.65959 2.07000 2.66249 2.06546 2.90027 2.67035 2.06559 2.66850 2.06587 2.07526 1.89566 1.92435 2.15326 1.99284 2.13082 2.16304 2.05927 2.06086 1.94617 1.85285 1.89553 2.04625 1.83085 1.88787 1.89773 1.87472 1.94354 1.98562 1.86596 1.89744 2.09782 2.09888 2.08644 1.85407 1.94478 1.91884 1.92349 1.91109 1.91079 2.10655 2.08534 2.09129 2.10365 2.06486 2.11419 2.16058 2.13984 1.98251 2.06892 2.13000 2.08424 2.07189 2.12662 2.08465 2.07514 2.07930 2.12871 1.93887 1.93220 1.86231 1.89922 1.84506 1.98476 0.79821 2.95420 -1.25330 -3.13211 -1.03688 1.08485 1.18477 -2.85066 -0.82419 -1.83887 0.40889 2.43536 -0.06969 3.04809 2.94485 -0.22055 0.01229 -3.13697 -3.13338 0.00054 -1.52706 2.66794 0.57315 2.61566 0.52747 -1.56732 0.52142 -1.56677 2.62162 -0.86276 -2.97176 1.20858 1.32494 -0.78407 -2.88692 -2.89439 1.27978 -0.82306 2.70604 -0.42523 -1.47595 1.67596 0.60097 -2.53031 3.13465 -0.00516 -0.01718 3.12619 -3.13189 0.04288 0.01996 -3.08846 0.00088 3.13460 3.14069 -0.00878 -0.00636 -3.13943 3.10111 -0.03196 -0.83443 1.30110 -2.93076 2.33065 -1.81700 0.23432 -3.13633 0.01316 0.01293 -3.12076 3.13906 -0.01045 -0.01085 3.12283 -0.00001 0.00002 -0.00001 0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00005 -0.00004 0.00003 0.00000 -0.00005 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00004 0.00002 0.00000 0.00002 0.00004 -0.00002 -0.00007 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 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-0.00006 -0.00004 -0.00002 0.00023 0.00012 0.00026 -0.00058 -0.00060 -0.00058 0.00007 -0.00008 -0.00001 0.00026 0.00011 0.00018 0.00008 -0.00002 -0.00013 -0.00022 0.00006 0.00008 -0.00011 -0.00009 0.00020 0.00023 0.00017 0.00021 0.00024 0.00018 0.00026 0.00029 0.00022 -0.00041 -0.00035 -0.00040 -0.00044 -0.00039 -0.00044 -0.00048 -0.00042 -0.00047 0.00019 0.00013 0.00014 0.00008 0.00014 0.00008 0.00000 -0.00002 0.00007 0.00004 0.00001 0.00006 -0.00006 0.00000 -0.00003 -0.00005 0.00000 -0.00002 0.00001 0.00002 -0.00004 -0.00003 0.00238 0.00243 0.00232 0.00248 0.00252 0.00242 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00003 -0.00001 0.00001 -0.00020 0.00018 -0.00005 0.00007 0.00006 0.00000 -0.00002 -0.00001 0.00000 -0.00014 -0.00010 0.00004 0.00000 -0.00009 0.00005 0.00003 0.00000 0.00001 -0.00003 0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00010 0.00000 0.00000 0.00002 0.00000 0.00000 0.00007 0.00000 -0.00002 0.00006 -0.00007 0.00000 -0.00001 0.00000 -0.00003 -0.00002 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-0.00022 0.00030 -0.00001 0.00009 0.00009 0.00001 0.00001 0.00000 0.00000 -0.00016 -0.00008 0.00006 0.00000 -0.00009 0.00006 0.00002 -0.00005 0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00009 0.00000 0.00000 0.00001 0.00000 0.00000 0.00015 -0.00005 0.00010 -0.00004 -0.00011 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00011 -0.00029 0.00009 0.00008 0.00018 0.00017 0.00006 -0.00036 -0.00002 -0.00004 0.00000 -0.00002 0.00002 -0.00012 -0.00019 0.00014 0.00002 0.00010 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00004 0.00000 0.00005 -0.00005 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00006 0.00017 0.00009 -0.00018 -0.00012 0.00010 -0.00036 -0.00057 -0.00048 -0.00112 -0.00127 -0.00125 0.00013 -0.00022 -0.00004 0.00057 0.00023 0.00040 -0.00034 -0.00031 -0.00080 -0.00078 -0.00007 0.00001 -0.00013 -0.00005 0.00077 0.00065 0.00093 0.00094 0.00082 0.00110 0.00094 0.00083 0.00110 -0.00088 -0.00060 -0.00073 -0.00106 -0.00078 -0.00091 -0.00107 -0.00078 -0.00092 0.00057 0.00013 0.00069 0.00026 0.00042 -0.00002 -0.00028 -0.00020 0.00015 0.00024 0.00024 0.00037 -0.00019 -0.00007 -0.00001 0.00000 -0.00010 -0.00009 0.00009 0.00004 -0.00004 -0.00009 0.00143 0.00134 0.00112 0.00141 0.00132 0.00110 -0.00001 -0.00009 -0.00002 -0.00010 -0.00003 0.00006 0.00002 0.00011 3.49340 3.53375 2.75135 1.90330 2.79575 1.86717 2.39998 2.44269 2.44049 2.79974 2.58789 1.94142 2.80302 3.00323 2.90037 2.09486 2.87810 2.10015 2.68295 2.67853 2.08675 2.09551 2.65958 2.07003 2.66249 2.06547 2.90036 2.67034 2.06559 2.66851 2.06587 2.07526 1.89580 1.92430 2.15336 1.99280 2.13072 2.16305 2.05926 2.06086 1.94615 1.85290 1.89564 2.04595 1.83094 1.88795 1.89791 1.87488 1.94360 1.98526 1.86595 1.89740 2.09782 2.09886 2.08646 1.85396 1.94460 1.91898 1.92351 1.91119 1.91084 2.10655 2.08533 2.09130 2.10363 2.06490 2.11416 2.16058 2.13989 1.98246 2.06891 2.12999 2.08426 2.07188 2.12662 2.08465 2.07513 2.07931 2.12872 1.93881 1.93237 1.86240 1.89903 1.84494 1.98486 0.79785 2.95362 -1.25379 -3.13323 -1.03815 1.08360 1.18490 -2.85088 -0.82423 -1.83830 0.40911 2.43576 -0.07002 3.04778 2.94405 -0.22134 0.01222 -3.13696 -3.13351 0.00049 -1.52629 2.66859 0.57408 2.61660 0.52830 -1.56621 0.52236 -1.56595 2.62273 -0.86364 -2.97236 1.20785 1.32387 -0.78485 -2.88783 -2.89546 1.27900 -0.82398 2.70661 -0.42510 -1.47526 1.67621 0.60138 -2.53033 3.13438 -0.00536 -0.01703 3.12642 -3.13164 0.04325 0.01977 -3.08853 0.00087 3.13459 3.14060 -0.00887 -0.00627 -3.13940 3.10107 -0.03206 -0.83301 1.30244 -2.92964 2.33205 -1.81569 0.23542 -3.13634 0.01307 0.01291 -3.12087 3.13903 -0.01039 -0.01082 3.12294 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000014 0.005827 0.001449 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.341000e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 4 5 6 7 8 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 20 20 20 11 28 13 31 16 9 9 10 16 25 19 11 13 21 12 22 14 15 23 24 17 26 18 27 20 19 29 19 30 32 1.8487 1.8698 1.456 1.0071 1.4794 0.9881 1.27 1.2926 1.2914 1.4816 1.3695 1.0273 1.4833 1.5893 1.5348 1.1085 1.5231 1.1113 1.4198 1.4174 1.1043 1.1089 1.4074 1.0954 1.4089 1.093 1.5348 1.4131 1.0931 1.4121 1.0932 1.0982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 13 10 10 16 6 6 7 8 8 8 11 11 13 3 3 3 10 10 12 11 11 14 4 4 4 10 10 23 12 12 17 12 12 18 5 5 8 14 14 19 15 15 19 9 9 17 1 1 1 2 2 16 3 4 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 28 31 16 25 25 7 19 19 11 13 21 13 21 21 10 12 22 12 22 22 14 15 15 10 23 24 23 24 24 17 26 26 18 27 27 8 20 20 19 29 29 19 30 30 17 18 18 2 16 32 16 32 32 108.6132 110.257 123.3728 114.1814 122.0871 123.9333 117.9874 118.0788 111.5071 106.1605 108.606 117.2414 104.8999 108.1669 108.7317 107.4133 111.3567 113.7676 106.9118 108.7151 120.196 120.2571 119.5444 106.2306 111.4278 109.9414 110.2078 109.4974 109.4803 120.6965 119.4813 119.8221 120.53 118.3077 121.1344 123.7919 122.6039 113.5895 118.5401 122.04 119.4184 118.7105 121.8464 119.4414 118.8967 119.1354 121.9663 111.089 110.7069 106.7024 108.8171 105.714 113.7185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 28 31 31 31 16 16 16 25 25 25 10 10 25 25 6 6 7 7 8 8 8 13 13 13 21 21 21 8 8 8 11 11 11 21 21 21 3 3 10 10 22 22 11 11 15 15 11 11 14 14 12 12 26 26 12 12 27 27 5 5 5 8 8 8 14 14 29 29 15 15 30 3 3 3 4 4 4 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 11 11 11 13 13 13 10 10 10 10 10 10 16 16 16 16 19 19 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 10 12 22 10 23 24 11 13 21 11 13 21 5 20 5 20 17 18 17 18 3 12 22 3 12 22 3 12 22 4 23 24 4 23 24 4 23 24 14 15 14 15 14 15 17 26 17 26 18 27 18 27 19 29 19 29 19 30 19 30 1 2 32 1 2 32 9 18 9 18 9 17 9 45.7339 169.2632 -71.809 -179.4566 -59.4087 62.1575 67.8824 -163.3307 -47.2224 -105.3594 23.4275 139.5359 -3.9929 174.6428 168.7275 -12.6367 0.7041 -179.7353 -179.5297 0.031 -87.4938 152.8617 32.8392 149.8664 30.222 -89.8005 29.875 -89.7694 150.208 -49.4323 -170.2695 69.2463 75.9133 -44.924 -165.4081 -165.8365 73.3263 -47.1579 155.0449 -24.3639 -84.5659 96.0252 34.4329 -144.976 179.6025 -0.2957 -0.9844 179.1174 -179.4438 2.4569 1.1434 -176.9558 0.0506 179.5992 179.9485 -0.5029 -0.3644 -179.8763 177.6805 -1.8314 -47.8096 74.5477 -167.9204 133.5363 -104.1065 13.4255 -179.6982 0.7541 0.741 -178.8066 179.8546 -0.5988 -0.6215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 311.03409999999985 AuxInfo=1/0/N:14,15,17,18,13,12,19,10,11,20,16,1,2,8,9,4,3,5,6,7/E:(1,2)(3,4)(12,13)(19,20)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,11.3,18.1,19.1,20.1/rA:32ClClOOO1O1O1NNCCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s3s10;s11;s4s10;s12;s12;s5s8;s14;s15;s9s17s18;s1s2s16;s10;s11;s13;s13;s8;s14;s15;s3;s17;s18;s4;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.068470 0.000000 5.390842 6.223904 0.000000 6.475348 5.265809 4.314621 0.000000 3.127509 3.434331 3.551628 4.906304 0.000000 12.303017 11.863322 7.276534 7.364546 9.682038 0.000000 11.928132 11.783264 6.907928 8.041290 9.130587 2.280988 0.000000 3.928661 3.539820 2.938432 2.738203 2.353819 8.660489 8.656904 0.000000 11.468749 11.195434 6.408365 7.071137 8.769765 1.292193 1.291135 7.986727 0.000000 5.230184 4.739592 2.477772 2.397942 2.914255 7.244927 7.218905 1.478294 6.550252 0.000000 5.891994 6.016002 1.463877 2.987101 3.863222 6.514487 6.518465 2.489428 5.809568 1.570202 0.000000 7.318737 7.291291 2.400687 3.639995 4.969781 5.026049 5.028451 3.848414 4.289823 2.567851 1.519996 0.000000 6.281433 5.063915 3.860478 1.480583 4.081514 6.919857 7.250915 2.438140 6.438195 1.534306 2.600381 3.071819 0.000000 8.393834 8.081109 3.660230 3.577723 6.164816 4.180236 4.804313 4.692840 3.778628 3.443783 2.547013 1.418402 3.360229 0.000000 7.780145 7.939906 2.782774 4.887961 5.168357 4.807385 4.187390 4.672698 3.782984 3.369522 2.548095 1.418033 4.026384 2.451572 0.000000 2.796004 2.778858 3.486767 4.053405 1.272499 9.699846 9.439200 1.389900 8.912149 2.516165 3.526585 4.849511 3.561334 5.877413 5.388785 0.000000 9.698907 9.326386 4.794817 4.774501 7.291704 2.773085 3.651797 6.006585 2.494063 4.664815 3.845519 2.456339 4.445002 1.407954 2.838066 7.134243 0.000000 9.168016 9.202513 4.156907 5.827544 6.463169 3.654446 2.780061 5.989569 2.497559 4.608243 3.844500 2.453276 4.970072 2.832952 1.408118 6.733131 2.470885 0.000000 10.019577 9.808972 4.968152 5.756216 7.394820 2.381308 2.381594 6.533283 1.484239 5.117026 4.325378 2.805586 5.120723 2.423352 2.426579 7.478180 1.412212 1.412438 0.000000 1.843840 1.876414 4.717363 4.769439 2.484773 11.073194 10.929171 2.434356 10.347145 3.841840 4.773727 6.196635 4.639135 7.112142 6.856265 1.542526 8.432934 8.215748 8.896511 0.000000 5.263270 4.846541 2.648898 3.374006 2.444092 7.318912 6.976377 2.092126 6.484805 1.105496 2.181591 2.842160 2.178135 3.923364 3.165532 2.559236 4.954494 4.372336 5.112620 4.060525 0.000000 6.052550 6.157364 2.127819 2.652131 4.514576 6.808403 7.121129 2.682997 6.273785 2.178645 1.109498 2.161309 2.855811 2.658223 3.421301 3.893757 4.051371 4.590917 4.816077 4.871668 3.078717 0.000000 7.260613 6.102954 4.145986 2.142227 4.823797 5.903653 6.297190 3.409318 5.460282 2.184428 2.822702 2.698814 1.105733 2.737737 3.542586 4.493599 3.584578 4.234081 4.226979 5.682771 2.568488 3.188190 0.000000 6.173729 4.490196 4.643046 2.140259 3.976444 7.685952 7.934824 2.698521 7.195747 2.171303 3.547395 4.060056 1.107890 4.398911 4.834404 3.512704 5.375614 5.738749 5.951387 4.468058 2.475041 3.864487 1.808506 0.000000 4.200930 3.548678 3.572047 2.305163 3.267457 8.948832 9.184718 1.026047 8.400976 2.119707 2.926536 4.282134 2.577261 4.874645 5.313556 2.114114 6.234534 6.585026 6.953099 2.567581 2.971371 2.725115 3.621479 2.856546 0.000000 8.328427 7.878299 4.013676 2.988216 6.386426 4.842427 5.777403 4.573722 4.663350 3.537557 2.744781 2.177849 3.229567 1.096133 3.442320 5.882811 2.172343 3.928993 3.421161 6.946704 4.270749 2.427353 2.794086 4.294293 4.520601 0.000000 7.191336 7.623124 2.450137 5.344339 4.562339 5.784391 4.859447 4.534355 4.673181 3.409065 2.735033 2.168434 4.380476 3.435193 1.093482 4.985207 3.930867 2.179297 3.426416 6.472687 2.961104 3.741960 4.101465 5.065062 5.320485 4.334630 0.000000 4.419297 5.486527 0.991228 4.408102 2.911992 8.222182 7.852528 2.475520 7.362062 2.537595 2.020720 3.261721 4.023453 4.476758 3.688042 2.763596 5.687494 5.083794 5.912594 3.867703 2.717318 2.488879 4.539154 4.657035 3.137628 4.690015 3.239195 0.000000 10.570374 10.051207 5.770506 5.196749 8.242441 2.424916 3.970673 6.796330 2.688633 5.504937 4.738438 3.458588 5.068754 2.193384 3.930597 7.997377 1.092976 3.449926 2.169563 9.227438 5.885219 4.768887 4.179548 5.969512 6.902555 2.533550 5.023369 6.637742 0.000000 9.704264 9.848510 4.826333 6.825054 6.924536 3.976358 2.435093 6.769929 2.693796 5.420519 4.737473 3.455176 5.861239 3.925702 2.191602 7.362223 3.449880 1.093166 2.169620 8.877213 5.010870 5.561222 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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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 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 0.74386 1.22398 0.97463 1.01144 1.09446 0.91538 1.79656 1.78937 1.80078 0.22785 0.22842 0.22748 0.84408 0.75294 0.89837 0.83490 0.65871 0.90235 0.74386 1.22398 0.97459 1.01169 1.09189 0.91900 1.79849 1.79798 1.79017 0.22794 0.22790 0.22852 0.86575 0.86044 0.76115 0.88706 0.85992 0.68846 1.13234 0.85944 0.94382 0.92761 1.05886 1.05881 1.32344 0.27795 0.34976 0.51157 1.13233 0.85957 0.93937 0.92037 1.33724 0.97945 1.12508 0.53584 0.22725 0.42877 1.13258 0.85911 0.98005 0.86216 1.29984 1.03771 1.02177 0.42557 0.26397 0.32503 1.13276 0.85883 0.99121 0.93064 1.21067 0.98847 1.08658 0.37234 0.25797 0.38017 1.13276 0.85882 0.99172 0.93074 1.29235 0.97921 1.01343 0.41501 0.25131 0.33975 1.15920 0.83111 0.82489 0.73102 0.95958 1.02868 1.11109 0.13536 0.21326 0.39708 1.15967 0.83046 0.89534 0.64601 1.00257 0.94294 0.96124 0.18520 0.07314 0.27638 1.17436 0.81402 0.73602 0.57409 0.75722 0.93712 0.90125 0.00346 0.13740 0.11290 1.17442 0.81396 0.73902 0.62984 0.88205 0.77688 0.89622 0.07961 0.06253 0.15233 1.17441 0.81390 0.75980 0.41741 0.89513 0.90890 0.77528 -0.13949 -0.20210 0.12448 1.17441 0.81418 0.74237 0.65482 0.97150 0.78521 0.82771 0.23771 0.07335 0.10465 1.17437 0.81402 0.75021 0.57066 0.90820 0.91741 0.79399 0.06542 0.17079 0.23719 1.17438 0.81399 0.75219 0.57824 0.91639 0.92792 0.76939 0.07787 0.15261 0.18345 1.17455 0.81422 0.79066 0.19683 0.87124 0.82922 0.77886 -0.02347 0.06793 0.13243 1.17438 0.81403 0.75411 0.56748 0.92853 0.91583 0.77052 0.13040 0.12691 0.18597 1.17439 0.81402 0.75484 0.57161 0.91585 0.91880 0.77792 0.09119 0.12864 0.20806 1.17441 0.81400 0.76861 0.37110 0.77557 0.94582 0.84916 -0.05878 -0.17013 0.15289 1.17460 0.81386 0.71851 0.97715 0.83143 0.82777 0.84382 0.14599 0.19445 0.20041 0.50488 0.19436 0.51401 0.24783 0.51268 0.24964 0.51321 0.25217 0.48310 0.18099 0.51295 0.22420 0.50858 0.20217 0.48369 0.15605 0.50674 0.20649 0.50626 0.20654 0.48472 0.14672 0.50793 0.17053 -3.7255 -6.0080 1.4108 7.2087 -182.4490 -123.2399 -131.0183 11.1429 -3.5184 2.2240 -36.8799 22.3292 14.5507 11.1429 -3.5184 2.2240 85.0991 -62.2363 -4.1698 91.2209 -51.1166 91.1516 79.1281 -17.6064 -4.8412 -9.1815 -14934.6580 -1019.8965 -595.8345 248.5059 194.1422 165.4629 -33.5950 88.5112 -58.9859 -2348.0595 -2181.1031 -304.6826 33.8729 28.6527 42.4680 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 0 311.03409999999985 AuxInfo=1/0/N:14,15,17,18,13,12,19,10,11,20,16,1,2,8,9,4,3,5,6,7/E:(1,2)(3,4)(12,13)(19,20)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,11.3,18.1,19.1,20.1/rA:32ClClOOO1O1O1NNCCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s3s10;s11;s4s10;s12;s12;s5s8;s14;s15;s9s17s18;s1s2s16;s10;s11;s13;s13;s8;s14;s15;s3;s17;s18;s4;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.066225 0.000000 5.388157 5.928990 0.000000 6.101901 5.833022 4.556910 0.000000 3.146877 3.351539 2.738974 4.879244 0.000000 11.741589 12.082805 7.292280 6.874515 9.684309 0.000000 11.946657 12.116629 6.888826 7.625870 9.459222 2.280892 0.000000 3.878669 3.606182 3.224193 2.643167 2.328756 8.514154 8.724322 0.000000 11.185487 11.452245 6.406349 6.633798 8.900581 1.292619 1.291450 7.949462 0.000000 5.170622 4.845253 2.476253 2.411105 2.897682 7.265376 7.316781 1.481646 6.609020 0.000000 5.440109 5.888768 1.455956 3.193261 3.190387 6.519676 6.523110 2.539232 5.813687 1.589289 0.000000 6.933895 7.311403 2.401402 3.544669 4.661676 5.027785 5.030032 3.847750 4.290666 2.607037 1.523054 0.000000 6.273211 5.618150 3.825157 1.479400 4.340102 6.725557 7.044270 2.411776 6.239790 1.534779 2.667289 2.993444 0.000000 7.568749 8.065289 3.697446 3.315768 5.711670 4.181006 4.805263 4.466765 3.778740 3.400631 2.551589 1.419767 3.263988 0.000000 7.898435 8.107616 2.734033 4.753588 5.280610 4.807872 4.188408 4.871016 3.782856 3.502861 2.550354 1.417414 3.906036 2.451411 0.000000 2.789238 2.775422 3.311922 3.993266 1.270006 9.574316 9.618271 1.369493 8.924269 2.510606 3.187480 4.673591 3.714607 5.480702 5.551811 0.000000 8.972951 9.408650 4.821412 4.387734 7.034342 2.774432 3.652841 5.813472 2.494538 4.652645 3.849453 2.456946 4.296406 1.407393 2.837320 6.854140 0.000000 9.255888 9.445177 4.123674 5.561342 6.686727 3.654322 2.780274 6.131509 2.496760 4.727413 3.848363 2.454200 4.804066 2.833406 1.408931 6.911707 2.470567 0.000000 9.711669 10.007656 4.967343 5.385111 7.428509 2.381294 2.381451 6.505162 1.483297 5.174860 4.330418 2.807381 4.943174 2.424444 2.427064 7.450207 1.413086 1.412107 0.000000 1.848743 1.869822 4.790015 4.723611 2.463517 10.837545 11.042413 2.431713 10.279696 3.848045 4.589902 6.059503 4.769938 6.695551 7.035735 1.534758 8.087982 8.374235 8.813771 0.000000 5.504005 4.794155 2.443691 3.360111 2.769882 7.661836 7.397337 2.114765 6.862743 1.108543 2.158872 3.044577 2.155306 4.092898 3.515700 2.735126 5.212141 4.767424 5.465509 4.149249 0.000000 4.953126 5.883737 2.129184 3.145424 3.348780 6.810403 7.096768 2.568781 6.261321 2.188274 1.111349 2.154298 3.133892 2.685239 3.383143 3.149283 4.063309 4.558714 4.804968 4.328219 3.014097 0.000000 7.218043 6.642634 3.956454 2.145159 5.059095 5.756801 6.013393 3.380633 5.239069 2.178498 2.825974 2.567682 1.104279 2.737591 3.262526 4.619868 3.509184 3.932683 4.012414 5.791910 2.583208 3.454749 0.000000 6.504627 5.307956 4.550845 2.130093 4.605707 7.528891 7.759609 2.726427 7.033325 2.172851 3.588518 3.998636 1.108899 4.332100 4.734307 3.923995 5.265907 5.601760 5.810817 4.819489 2.401997 4.103218 1.807156 0.000000 4.082536 3.812986 4.090970 2.129256 3.247465 8.604097 9.062040 1.027321 8.182302 2.120772 3.158254 4.289679 2.437891 4.602758 5.454652 2.103717 5.921527 6.609980 6.784035 2.597032 2.927542 2.965720 3.492657 2.699459 0.000000 7.105098 7.739405 4.075705 2.754550 5.669828 4.842424 5.777519 4.168303 4.662692 3.414044 2.748944 2.178622 3.184715 1.095398 3.441665 5.234126 2.171178 3.928765 3.421431 6.265147 4.323632 2.492905 2.952895 4.264425 4.091515 0.000000 7.691502 7.809531 2.345681 5.302728 4.856647 5.788003 4.866649 4.895401 4.677239 3.588122 2.726572 2.161714 4.283212 3.431163 1.092995 5.350670 3.929367 2.184532 3.429275 6.878879 3.306744 3.677861 3.793263 4.975810 5.640618 4.328996 0.000000 4.565931 5.071215 1.007135 4.743660 1.783957 8.249702 7.868129 2.854852 7.382815 2.530793 2.017468 3.276538 4.040223 4.505277 3.690746 2.570826 5.715028 5.093013 5.933254 4.013174 2.389619 2.475314 4.404779 4.608251 3.813424 4.725442 3.217460 0.000000 9.607364 10.107601 5.809923 4.751673 7.900873 2.426386 3.971624 6.506083 2.689212 5.460120 4.742358 3.459261 4.925107 2.192665 3.929920 7.608164 1.093062 3.449541 2.170011 8.737115 6.115900 4.792178 4.177029 5.864169 6.465977 2.532151 5.021948 6.670064 0.000000 10.066799 10.166239 4.775623 6.561063 7.351862 3.976733 2.435819 6.998685 2.693668 5.570783 4.740497 3.455702 5.687500 3.926209 2.192172 7.698310 3.450017 1.093213 2.169506 9.197292 5.441389 5.518698 4.792137 6.385418 7.545144 5.021582 2.551070 5.717934 4.333429 0.000000 6.962458 6.532336 5.454353 0.988062 5.831007 6.771731 7.704288 3.564204 6.672896 3.290471 4.070977 4.173648 2.043794 3.707597 5.304734 4.914992 4.535841 5.920959 5.570048 5.540839 4.139043 4.049886 2.428242 2.425275 2.959853 3.134890 5.945661 5.691827 4.720397 6.904638 0.000000 2.406418 2.411330 5.345878 4.300025 3.367362 10.750051 11.170220 2.550409 10.312385 4.030096 4.854650 6.224874 4.647672 6.641205 7.338405 2.217523 8.014127 8.605284 8.878668 1.098182 4.537872 4.466714 5.718155 4.683643 2.260397 6.061888 7.335186 4.706089 8.546969 9.501036 5.012364 0.000000 0.8067917 0.0938122 0.0910948 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= 218 218 218 218 218 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11628 NPrTT= 58424 LenC2= 9451 LenP2D= 29854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.23D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 218 218 218 218 220 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1830.26759529403 -1828.89726039163 1.370334902400 -1829.83329340941 -0.936033017775 -1830.61063507018 -0.777341660775 -1830.72124642412 -0.110611353932 -1830.73459736106 -0.013350936942 -1830.73867401924 -0.004076658183 -1830.74338478852 -0.004710769281 -1830.74558904675 -0.002204258232 -1830.74598146313 -0.000392416374 -1830.74601423590 -0.000032772775 -1830.74601863446 -0.000004398558 -1830.74607843664 -0.000059802179 -1830.74607814351 0.000000293128 -1830.74607854037 -0.000000396858 -1830.74607853084 0.000000009535 -1830.74607876383 -0.000000232993 -1830.74607880244 -0.000000038611 -1830.74607880393 -0.000000001488 -1830.74607880406 -0.000000000128 -1830.74607880404 0.000000000017 -1830.74607880 21 1.824074853263e+03 -7.825968027697e+03 2.416507674725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425392034. IVT= 195734 IEndB= 195734 NGot= 2818572288 MDV= 2400178895 LenX= 2400178895 LenY= 2400120854 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.46572969e+00 -2.36372342e+00 5.55055786e-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 17 17 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000053218 -0.000023739 0.000002376 0.000014050 -0.000042912 -0.000001071 0.000048871 -0.000061176 -0.000004366 -0.000045396 0.000026059 0.000010448 -0.002528278 -0.014045768 0.009031034 -0.000017196 0.000013566 -0.000001611 -0.000014565 -0.000027043 0.000018521 -0.001646972 0.003214647 -0.001945034 0.000033510 0.000003148 -0.000010419 0.000102019 0.000107544 -0.000078503 -0.000022968 0.000069254 0.000055651 0.000022578 -0.000025065 -0.000027447 -0.000012490 -0.000014838 -0.000036324 -0.000006024 -0.000010340 -0.000019646 -0.000017360 0.000003176 0.000034605 0.003533974 0.009776412 -0.006397203 0.000005596 0.000001802 -0.000005705 0.000004766 -0.000005370 0.000010143 -0.000010216 -0.000008412 0.000006947 0.000902106 0.001028813 -0.000753623 -0.000052502 0.000024874 -0.000014918 0.000007518 -0.000005970 0.000032920 -0.000027334 0.000035252 -0.000011520 -0.000003069 0.000008839 0.000000462 -0.000295563 -0.000164620 0.000094097 0.000000700 -0.000009389 -0.000004578 -0.000002292 0.000001690 0.000005595 -0.000066492 0.000060809 -0.000025043 -0.000000727 -0.000006208 -0.000005087 -0.000001163 -0.000000150 0.000009875 -0.000002977 0.000012120 0.000002144 0.000151114 0.000062994 0.000027283 0.014045768 0.002174003 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1830.75154016758 -1830.75167279724 -0.000132629667 -1830.75167317950 -0.000000382255 -1830.75167151283 0.000001666663 -1830.75159769548 0.000073817350 -1830.75158141978 0.000016275701 -1830.75159803635 -0.000016616567 -1830.75159878123 -0.000000744877 -1830.75159886837 -0.000000087145 -1830.75159889847 -0.000000030099 -1830.75159889924 -0.000000000770 -1830.75159889930 -0.000000000053 -1830.75159889931 -0.000000000011 -1830.75159889931 -0.000000000007 -1830.75159890 14 1.824133593257e+03 -7.847090424412e+03 2.427069102866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425392034. IVT= 195734 IEndB= 195734 NGot= 2818572288 MDV= 2400178895 LenX= 2400178895 LenY= 2400120854 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 -100.729524 -100.728952 -18.813382 -18.801911 -18.801702 -18.783166 -18.756977 -14.212551 -14.074313 -10.054217 -10.048091 -9.992476 -9.986416 -9.982520 -9.979452 -9.948077 -9.943268 -9.941246 -9.937572 -9.931736 -9.208007 -9.207524 -7.034579 -7.034133 -7.020061 -7.019603 -7.019274 -7.018617 -1.110716 -1.000055 -0.978063 -0.955266 -0.935305 -0.893168 -0.840499 -0.821817 -0.769781 -0.759771 -0.737975 -0.709943 -0.674543 -0.661789 -0.621977 -0.586189 -0.584425 -0.576898 -0.537191 -0.512323 -0.509117 -0.498390 -0.488623 -0.474532 -0.470036 -0.455572 -0.444695 -0.441369 -0.438789 -0.424807 -0.419387 -0.416651 -0.406887 -0.404960 -0.398492 -0.379632 -0.369571 -0.353494 -0.348921 -0.335623 -0.332631 -0.308903 -0.300723 -0.294318 -0.285933 -0.283331 -0.274581 -0.271411 -0.268570 -0.259109 -0.258450 -0.254888 -0.248371 -0.239880 -0.226652 -0.140534 -0.103926 -0.077804 -0.069543 -0.053591 -0.010659 -0.002635 0.032533 0.053886 0.059050 0.062541 0.071747 0.077958 0.088329 0.094740 0.096678 0.105842 0.124882 0.134959 0.136886 0.138562 0.145315 0.149216 0.159096 0.162188 0.165778 0.175384 0.176540 0.203329 0.214920 0.228252 0.232561 0.244279 0.255954 0.269403 0.276041 0.279039 0.287182 0.296777 0.303088 0.304602 0.311221 0.317049 0.321020 0.325245 0.326765 0.332987 0.336677 0.356025 0.369091 0.370988 0.380288 0.385902 0.401750 0.407918 0.411920 0.423405 0.433183 0.439331 0.452044 0.467121 0.482802 0.488875 0.499007 0.514297 0.530448 0.538346 0.550947 0.563522 0.566774 0.582246 0.582780 0.594621 0.602898 0.618462 0.634260 0.642749 0.653498 0.671094 0.678399 0.682004 0.687636 0.695634 0.703927 0.712001 0.733346 0.736801 0.741059 0.767928 0.776898 0.791820 0.809413 0.825563 0.830673 0.849012 0.865003 0.884409 0.891534 0.902871 0.922895 0.927344 0.944126 0.953025 0.978136 0.991252 1.001727 1.012852 1.025900 1.038132 1.061623 1.083212 1.104455 1.135885 1.156069 1.161770 1.191037 1.217733 1.230678 1.254670 1.319889 1.362482 1.381033 1.443337 1.486954 1.542056 1.622592 1.640521 1.739948 1.765131 5.846547 5.865259 5.871119 5.875963 5.884853 5.893557 8.595697 8.665524 22.279836 22.357134 22.465864 22.510062 22.522801 22.549024 22.573280 22.607664 22.637017 22.696752 22.752559 31.342375 31.446979 41.424471 41.447086 41.507868 41.549781 41.551912 217.471229 217.539459 137.017040 137.017016 29.119254 29.116797 29.116915 29.117248 29.117325 22.046838 22.044844 15.957555 15.958113 15.958603 15.958141 15.959104 15.954694 15.954129 15.954162 15.954164 15.954058 15.954141 21.398529 21.398422 20.478839 20.478613 20.497834 20.497707 20.498846 20.499002 2.496486 2.410573 2.536480 2.819428 2.472833 2.171190 2.350402 1.586011 3.146934 1.795944 1.805344 1.636140 1.918435 2.066936 1.926820 1.864172 1.471565 1.697929 1.561051 1.419826 1.592262 2.125617 1.503328 1.470537 1.706967 1.734440 1.792466 1.796092 1.840630 1.593195 1.636762 1.726153 1.667629 1.308141 1.903159 1.909237 1.448416 1.505158 1.510725 1.937847 1.493708 2.242560 2.185325 2.380305 2.387965 2.547028 2.173080 2.274374 1.922814 1.426083 2.349098 1.672289 2.383232 2.587979 2.199767 2.439445 2.424204 2.738629 1.436018 1.855555 1.599974 2.383711 1.426381 2.503510 1.807384 1.907552 1.700518 1.690304 1.711303 1.597406 1.803016 1.460233 1.778784 1.469083 1.622541 1.623680 1.816369 1.602157 1.930446 1.985962 1.791854 2.023052 1.803952 1.627175 2.293045 1.610332 1.821432 1.441360 1.495009 1.794407 1.711616 2.005003 1.406645 1.857584 1.821651 1.939947 1.685801 1.919932 2.242230 1.827638 1.905809 1.902942 1.831960 1.604345 1.863610 1.947121 1.853177 2.181663 2.338441 2.035148 1.939502 2.201204 1.836244 2.187195 3.185878 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 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 0.74386 1.22398 0.97462 1.01151 1.09430 0.91590 1.80004 1.80002 1.78661 0.22752 0.22746 0.22881 0.88887 0.88971 0.71576 0.90268 0.87723 0.61913 0.74387 1.22398 0.97462 1.01162 1.09306 0.91806 1.79353 1.80340 1.78968 0.22835 0.22728 0.22856 0.80245 0.93162 0.75467 0.78616 0.95599 0.68142 1.13230 0.85949 0.93859 0.92276 1.11187 1.00157 1.33972 0.32005 0.30767 0.53027 1.13232 0.85957 0.93888 0.92076 1.30163 0.99276 1.14929 0.51541 0.24270 0.43548 1.13250 0.85922 0.96883 0.87371 1.27821 1.03564 1.07140 0.44167 0.20973 0.39541 1.13276 0.85883 0.99098 0.93053 1.27772 0.95183 1.05650 0.40576 0.24903 0.35775 1.13276 0.85882 0.99148 0.93063 1.24618 1.03707 1.00214 0.38728 0.29298 0.32767 1.15918 0.83111 0.82811 0.72278 0.98204 1.00356 1.12157 0.16110 0.13982 0.42498 1.15967 0.83046 0.89526 0.64660 1.00524 0.94546 0.95583 0.18138 0.10383 0.25051 1.17439 0.81404 0.73824 0.57119 0.76772 0.92474 0.89168 0.01856 0.12692 0.09081 1.17443 0.81396 0.73831 0.62537 0.88478 0.74813 0.91667 0.08518 0.03888 0.15145 1.17442 0.81386 0.75857 0.43817 0.90118 0.88923 0.78468 -0.15412 -0.12710 0.10620 1.17440 0.81414 0.74059 0.67518 0.97527 0.77583 0.83610 0.23190 0.07800 0.11482 1.17437 0.81400 0.75045 0.56308 0.91868 0.89576 0.80545 0.06790 0.15746 0.22897 1.17438 0.81399 0.75224 0.57948 0.91373 0.91540 0.78305 0.03702 0.18501 0.20177 1.17450 0.81422 0.79266 0.17066 0.87264 0.85841 0.76512 -0.05931 0.00883 0.15189 1.17438 0.81403 0.75386 0.56541 0.92640 0.90116 0.78779 0.11012 0.15695 0.18569 1.17439 0.81402 0.75474 0.56865 0.93267 0.88922 0.79038 0.10827 0.12179 0.19954 1.17440 0.81400 0.76823 0.37145 0.77022 0.93182 0.86920 -0.06643 -0.11968 0.11321 1.17458 0.81387 0.71677 0.99111 0.81972 0.95075 0.73829 0.14474 0.26660 0.12468 0.50570 0.21820 0.51299 0.26403 0.51154 0.24540 0.51402 0.25188 0.47937 0.17294 0.51269 0.21744 0.50744 0.19326 0.45781 0.16157 0.50702 0.20735 0.50653 0.20775 0.48374 0.14410 0.50791 0.17068 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 Cl Cl O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H 0.071955 0.051675 -0.464297 -0.488800 -0.266321 -0.211692 -0.207028 -0.374253 0.025774 -0.118303 -0.177172 0.414895 -0.416226 -0.376106 -0.356081 0.450363 -0.375791 -0.353670 0.373580 -0.741122 0.276096 0.222980 0.243051 0.234094 0.347691 0.269875 0.299302 0.380620 0.285621 0.285722 0.372157 0.321413 0.00000 -1.51485648e+00 -2.40123625e+00 -6.81857019e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8504 -6.1033 -1.7331 7.4216 -185.0140 -124.3855 -127.4819 15.7522 3.6081 -1.0054 -39.3869 21.2416 18.1453 15.7522 3.6081 -1.0054 77.4631 -39.7245 -91.7345 89.8152 -28.0059 -15.1862 87.0034 -3.9879 -44.3516 6.1319 -14851.0373 -872.0526 -778.0138 388.9126 606.9433 141.5744 -40.2078 451.9099 -40.5806 -2273.1385 -2173.2443 -289.8471 -16.3743 144.2904 15.0373 0 -1830.7515989 3.813E-9 1.684E-5 -29.2831747,15.7926058,13.4905689,11.7113431,2.6825537,-0.7474656 C01 [X(C11H12Cl2N2O5)] -1.5148565 -2.4012363 -0.681857 @ 0.000001053 -0.000006686 -0.000014417 -0.000013253 0.000003651 -0.000019229 0.000024160 -0.000020158 0.000007655 0.000024227 -0.000001504 0.000023208 0.000010937 0.000008319 0.000009713 -0.000002394 -0.000001060 -0.000005591 -0.000001775 -0.000001428 -0.000002299 0.000018830 0.000064078 -0.000020638 0.000003240 0.000001678 0.000011620 -0.000036639 0.000002537 0.000042626 -0.000021663 0.000039534 -0.000018914 0.000000444 -0.000037053 0.000012845 0.000012796 0.000000580 -0.000040641 -0.000006761 0.000007025 -0.000018645 -0.000004152 -0.000002878 -0.000009125 0.000037076 -0.000013424 -0.000033319 0.000002190 -0.000004589 -0.000004988 -0.000005911 0.000008368 -0.000000216 -0.000000466 -0.000003836 0.000003576 0.000002794 -0.000009009 0.000056878 0.000004330 0.000003945 -0.000006888 0.000004296 -0.000011420 0.000005438 -0.000001861 -0.000007376 0.000010240 0.000004936 0.000004538 -0.000002603 -0.000001885 -0.000022884 0.000011262 -0.000004309 -0.000009227 0.000002563 0.000003962 0.000006512 0.000004196 -0.000039601 0.000003912 0.000010967 -0.000001668 -0.000002066 -0.000002419 0.000000098 0.000000124 0.000001713 -0.000005185 0.000001865 -0.000007279 -0.000007849 -0.000002068 -0.000007290 311.03409999999985 AuxInfo=1/0/N:14,15,17,18,13,12,19,10,11,20,16,1,2,8,9,4,3,5,6,7/E:(1,2)(3,4)(12,13)(19,20)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,11.3,18.1,19.1,20.1/rA:32ClClOOO1O1O1NNCCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s3s10;s11;s4s10;s12;s12;s5s8;s14;s15;s9s17s18;s1s2s16;s10;s11;s13;s13;s8;s14;s15;s3;s17;s18;s4;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2199 CBGUSER 000000298 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H12Cl2N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.03409999999985 0 1 AuxInfo=1/0/N:14,15,17,18,13,12,19,10,11,20,16,1,2,8,9,4,3,5,6,7/E:(1,2)(3,4)(12,13)(19,20)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,11.3,18.1,19.1,20.1/rA:32ClClOOO1O1O1NNCCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s3s10;s11;s4s10;s12;s12;s5s8;s14;s15;s9s17s18;s1s2s16;s10;s11;s13;s13;s8;s14;s15;s3;s17;s18;s4;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-164000.inp" -scrdir="/scratch/" chk=000000298-Freq.chk nprocshared=24 mem=100GB #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 000000298 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 35 35 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000197 0.000045 0.131048 0.029532 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.097644e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1765.1361286169 240 552 240 83 83 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 32 32 32 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 0 311.03409999999985 AuxInfo=1/0/N:14,15,17,18,13,12,19,10,11,20,16,1,2,8,9,4,3,5,6,7/E:(1,2)(3,4)(12,13)(19,20)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,11.3,18.1,19.1,20.1/rA:32ClClOOO1O1O1NNCCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s3s10;s11;s4s10;s12;s12;s5s8;s14;s15;s9s17s18;s1s2s16;s10;s11;s13;s13;s8;s14;s15;s3;s17;s18;s4;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.066225 0.000000 5.388157 5.928990 0.000000 6.101901 5.833022 4.556910 0.000000 3.146877 3.351538 2.738974 4.879244 0.000000 11.741589 12.082805 7.292280 6.874516 9.684310 0.000000 11.946657 12.116629 6.888826 7.625871 9.459223 2.280892 0.000000 3.878669 3.606182 3.224194 2.643167 2.328757 8.514154 8.724322 0.000000 11.185487 11.452245 6.406349 6.633799 8.900581 1.292619 1.291450 7.949462 0.000000 5.170621 4.845252 2.476253 2.411105 2.897682 7.265376 7.316781 1.481646 6.609020 0.000000 5.440109 5.888768 1.455957 3.193261 3.190387 6.519676 6.523111 2.539232 5.813687 1.589289 0.000000 6.933895 7.311403 2.401402 3.544670 4.661676 5.027785 5.030032 3.847750 4.290665 2.607038 1.523054 0.000000 6.273211 5.618150 3.825157 1.479400 4.340102 6.725557 7.044270 2.411776 6.239790 1.534780 2.667289 2.993444 0.000000 7.568749 8.065289 3.697446 3.315769 5.711670 4.181007 4.805263 4.466764 3.778740 3.400631 2.551589 1.419767 3.263988 0.000000 7.898434 8.107617 2.734033 4.753588 5.280611 4.807872 4.188408 4.871016 3.782856 3.502861 2.550355 1.417413 3.906036 2.451410 0.000000 2.789238 2.775422 3.311922 3.993265 1.270006 9.574316 9.618271 1.369493 8.924269 2.510605 3.187480 4.673591 3.714607 5.480702 5.551811 0.000000 8.972951 9.408650 4.821412 4.387734 7.034343 2.774432 3.652842 5.813472 2.494537 4.652645 3.849453 2.456947 4.296406 1.407393 2.837320 6.854139 0.000000 9.255887 9.445177 4.123674 5.561343 6.686727 3.654323 2.780274 6.131509 2.496760 4.727413 3.848363 2.454199 4.804066 2.833406 1.408930 6.911707 2.470567 0.000000 9.711668 10.007655 4.967342 5.385111 7.428508 2.381295 2.381452 6.505161 1.483298 5.174859 4.330418 2.807380 4.943174 2.424444 2.427063 7.450207 1.413086 1.412107 0.000000 1.848743 1.869821 4.790015 4.723610 2.463517 10.837545 11.042414 2.431713 10.279696 3.848045 4.589902 6.059503 4.769938 6.695550 7.035735 1.534758 8.087982 8.374235 8.813771 0.000000 5.504005 4.794154 2.443691 3.360111 2.769882 7.661837 7.397337 2.114765 6.862743 1.108543 2.158873 3.044578 2.155306 4.092898 3.515701 2.735125 5.212141 4.767425 5.465509 4.149249 0.000000 4.953126 5.883737 2.129184 3.145424 3.348781 6.810403 7.096768 2.568781 6.261321 2.188274 1.111349 2.154298 3.133891 2.685239 3.383142 3.149283 4.063309 4.558713 4.804967 4.328220 3.014097 0.000000 7.218043 6.642634 3.956455 2.145160 5.059096 5.756801 6.013394 3.380633 5.239068 2.178499 2.825974 2.567682 1.104279 2.737591 3.262526 4.619868 3.509184 3.932684 4.012414 5.791910 2.583208 3.454749 0.000000 6.504627 5.307956 4.550844 2.130093 4.605707 7.528891 7.759609 2.726426 7.033324 2.172851 3.588517 3.998636 1.108898 4.332099 4.734306 3.923994 5.265906 5.601760 5.810816 4.819488 2.401997 4.103217 1.807155 0.000000 4.082535 3.812985 4.090970 2.129256 3.247464 8.604098 9.062040 1.027321 8.182302 2.120772 3.158254 4.289679 2.437892 4.602758 5.454652 2.103716 5.921527 6.609980 6.784035 2.597031 2.927542 2.965720 3.492658 2.699459 0.000000 7.105097 7.739404 4.075705 2.754550 5.669828 4.842425 5.777520 4.168302 4.662693 3.414045 2.748944 2.178623 3.184715 1.095399 3.441665 5.234125 2.171178 3.928765 3.421432 6.265147 4.323632 2.492904 2.952896 4.264424 4.091515 0.000000 7.691502 7.809530 2.345681 5.302729 4.856647 5.788004 4.866649 4.895401 4.677240 3.588122 2.726573 2.161714 4.283212 3.431163 1.092996 5.350670 3.929368 2.184533 3.429275 6.878879 3.306745 3.677861 3.793264 4.975810 5.640618 4.328997 0.000000 4.565930 5.071214 1.007135 4.743660 1.783957 8.249703 7.868130 2.854853 7.382816 2.530793 2.017469 3.276538 4.040224 4.505277 3.690747 2.570826 5.715028 5.093013 5.933254 4.013174 2.389619 2.475315 4.404780 4.608250 3.813424 4.725443 3.217460 0.000000 9.607363 10.107601 5.809923 4.751672 7.900873 2.426387 3.971624 6.506083 2.689212 5.460120 4.742357 3.459261 4.925107 2.192665 3.929920 7.608163 1.093061 3.449541 2.170011 8.737115 6.115899 4.792177 4.177029 5.864168 6.465977 2.532151 5.021948 6.670064 0.000000 10.066799 10.166239 4.775624 6.561064 7.351863 3.976733 2.435819 6.998685 2.693668 5.570783 4.740497 3.455702 5.687501 3.926209 2.192173 7.698310 3.450017 1.093214 2.169506 9.197292 5.441390 5.518699 4.792137 6.385417 7.545144 5.021583 2.551071 5.717935 4.333429 0.000000 6.962457 6.532336 5.454353 0.988062 5.831007 6.771732 7.704288 3.564204 6.672896 3.290472 4.070977 4.173649 2.043794 3.707597 5.304735 4.914991 4.535841 5.920959 5.570048 5.540839 4.139043 4.049885 2.428243 2.425275 2.959853 3.134890 5.945662 5.691827 4.720397 6.904639 0.000000 2.406418 2.411330 5.345879 4.300025 3.367362 10.750052 11.170220 2.550409 10.312386 4.030097 4.854651 6.224875 4.647673 6.641205 7.338406 2.217523 8.014128 8.605284 8.878668 1.098183 4.537872 4.466715 5.718155 4.683643 2.260397 6.061888 7.335187 4.706090 8.546970 9.501037 5.012363 0.000000 C11H12Cl2N2O5 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 0 311.03409999999985 AuxInfo=1/0/N:14,15,17,18,13,12,19,10,11,20,16,1,2,8,9,4,3,5,6,7/E:(1,2)(3,4)(12,13)(19,20)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,11.3,18.1,19.1,20.1/rA:32ClClOOO1O1O1NNCCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s3s10;s11;s4s10;s12;s12;s5s8;s14;s15;s9s17s18;s1s2s16;s10;s11;s13;s13;s8;s14;s15;s3;s17;s18;s4;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8067917 0.0938122 0.0910948 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= 11628 NPrTT= 58424 LenC2= 9451 LenP2D= 29854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.23D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 217 217 217 217 218 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1830.28984375289 -1828.83311372108 1.456730031806 -1829.82686368766 -0.993749966579 -1828.61440401957 1.212459668090 -1830.71247308626 -2.098069066688 -1830.73161562017 -0.019142533910 -1830.74543656599 -0.013820945827 -1830.74674158027 -0.001305014270 -1830.75104046616 -0.004298885896 -1830.75133846635 -0.000298000187 -1830.75147593997 -0.000137473618 -1830.75152667897 -0.000050739005 -1830.75153461059 -0.000007931614 -1830.75154849509 -0.000013884503 -1830.75154828683 0.000000208262 -1830.75154876100 -0.000000474167 -1830.75154875271 0.000000008282 -1830.75154891975 -0.000000167041 -1830.75154899882 -0.000000079071 -1830.75154899933 -0.000000000503 -1830.75154899947 -0.000000000147 -1830.75154899950 -0.000000000024 -1830.75154900 22 1.824133625420e+03 -7.847090315306e+03 2.427069012269e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425395306. IVT= 199006 IEndB= 199006 NGot= 13421772800 MDV= 13003376135 LenX= 13003376135 LenY= 13003318094 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= 28920 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 13421772236 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425206031. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.32D-14 1.01D-09 XBig12= 5.40D+02 1.45D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.32D-14 1.01D-09 XBig12= 4.03D+02 5.88D+00. 96 vectors produced by pass 2 Test12= 1.32D-14 1.01D-09 XBig12= 9.30D-01 9.91D-02. 96 vectors produced by pass 3 Test12= 1.32D-14 1.01D-09 XBig12= 1.43D-03 5.03D-03. 86 vectors produced by pass 4 Test12= 1.32D-14 1.01D-09 XBig12= 4.85D-07 8.93D-05. 19 vectors produced by pass 5 Test12= 1.32D-14 1.01D-09 XBig12= 2.83D-11 4.10D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.01D-09 XBig12= 4.58D-15 6.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 492 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.327 -9.122 143.386 3.031 17.051 129.629 422.404 -28.110 324.668 10.584 88.242 275.782 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1653.800S 2017-04-17T08:47:16.000+02:00 -100.72953 -100.72895 -18.81337 -18.80191 -18.80170 -18.78318 -18.75699 -14.21255 -14.07432 -10.05423 -10.04809 -9.99247 -9.98641 -9.98252 -9.97945 -9.94807 -9.94327 -9.94125 -9.93757 -9.93173 -9.20801 -9.20752 -7.03458 -7.03413 -7.02007 -7.01960 -7.01928 -7.01862 -1.11071 -1.00006 -0.97806 -0.95527 -0.93531 -0.89317 -0.84050 -0.82182 -0.76978 -0.75977 -0.73797 -0.70994 -0.67454 -0.66179 -0.62198 -0.58619 -0.58442 -0.57690 -0.53719 -0.51233 -0.50911 -0.49839 -0.48862 -0.47453 -0.47003 -0.45557 -0.44469 -0.44137 -0.43879 -0.42481 -0.41939 -0.41665 -0.40689 -0.40496 -0.39849 -0.37964 -0.36957 -0.35349 -0.34892 -0.33562 -0.33263 -0.30890 -0.30073 -0.29432 -0.28593 -0.28333 -0.27457 -0.27141 -0.26857 -0.25911 -0.25845 -0.25489 -0.24838 -0.23988 -0.22666 -0.14053 -0.10393 -0.07781 -0.06954 -0.05359 -0.01065 -0.00264 0.03254 0.05389 0.05905 0.06254 0.07175 0.07795 0.08833 0.09473 0.09668 0.10584 0.12489 0.13496 0.13688 0.13856 0.14533 0.14921 0.15910 0.16219 0.16578 0.17539 0.17655 0.20333 0.21492 0.22827 0.23256 0.24429 0.25598 0.26937 0.27604 0.27903 0.28720 0.29679 0.30305 0.30463 0.31124 0.31705 0.32103 0.32524 0.32679 0.33298 0.33667 0.35605 0.36909 0.37098 0.38033 0.38590 0.40175 0.40793 0.41191 0.42341 0.43315 0.43931 0.45204 0.46710 0.48283 0.48887 0.49900 0.51429 0.53044 0.53834 0.55095 0.56352 0.56676 0.58223 0.58276 0.59462 0.60290 0.61846 0.63425 0.64274 0.65349 0.67109 0.67841 0.68199 0.68764 0.69563 0.70392 0.71199 0.73334 0.73678 0.74107 0.76792 0.77690 0.79182 0.80941 0.82557 0.83068 0.84901 0.86501 0.88440 0.89154 0.90288 0.92291 0.92735 0.94413 0.95302 0.97813 0.99127 1.00174 1.01286 1.02591 1.03814 1.06165 1.08321 1.10446 1.13588 1.15606 1.16177 1.19106 1.21772 1.23067 1.25467 1.31990 1.36252 1.38105 1.44334 1.48694 1.54206 1.62259 1.64050 1.73994 1.76512 5.84653 5.86527 5.87113 5.87599 5.88486 5.89355 8.59569 8.66551 22.27983 22.35713 22.46587 22.51006 22.52280 22.54902 22.57328 22.60767 22.63702 22.69675 22.75256 31.34237 31.44697 41.42449 41.44709 41.50786 41.54977 41.55191 217.47122 217.53946 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 Cl Cl O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H 0.071949 0.051688 -0.464275 -0.488815 -0.266282 -0.211691 -0.207035 -0.374179 0.025765 -0.118294 -0.177318 0.415133 -0.416159 -0.376162 -0.356136 0.450138 -0.375835 -0.353593 0.373541 -0.741070 0.276119 0.222988 0.243024 0.234090 0.347709 0.269892 0.299277 0.380639 0.285647 0.285693 0.372142 0.321410 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 Cl Cl O O O O O N N C C C C C C C C C C C 0.071949 0.051688 -0.083635 -0.116673 -0.266282 -0.211691 -0.207035 -0.026470 0.025765 0.157825 0.045670 0.415133 0.060954 -0.106269 -0.056860 0.450138 -0.090188 -0.067900 0.373541 -0.419660 0.00000 1.41430659e+00 2.54516110e+00 -2.18057081e-01 2.67326947e+02 -9.12176093e+00 1.43385937e+02 3.03132369e+00 1.70508926e+01 1.29629153e+02 -5.5801 -3.4246 -0.0023 -0.0016 -0.0013 4.4960 9.3789 20.7995 29.4529 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.1681 20.7446 29.4178 45.4945 54.2115 71.3633 94.6205 96.0788 123.0683 139.6667 164.1077 178.9283 214.5629 236.2274 257.7010 278.7146 295.3796 305.4621 315.2452 345.1474 358.3444 409.9549 424.3823 436.7483 484.7499 514.4442 520.9609 608.1807 622.1467 627.0192 660.3678 671.1334 695.4876 706.4787 714.8924 726.8712 739.7879 757.9261 779.2947 829.9738 853.8503 859.0099 883.1320 914.1831 962.2490 980.9236 992.0675 1005.6296 1007.7252 1024.3702 1071.6824 1091.6073 1093.5588 1109.2703 1161.0946 1175.1315 1183.0316 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