Gaussian 09 GINC-KIMIK2032 CBGUSER 000270173 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 340.5469999999998 0 1 AuxInfo=1/0/N:19,17,18,20,21,12,16,10,14,11,22,15,7,6,13,9,8,3,2,1,5,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.1/rA:32ClClClO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;;s6;s5s6;s5;s7s9;s9;s6;s1s8;s4s7;s2s12;s13s15;s11;s11;s14;s17;s18;s3s20s21;s10;s12;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32635.inp" -scrdir="/scratch/" chk=000270173.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270173 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 5 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 14 15 16 17 17 18 18 19 19 19 20 20 21 21 13 15 22 14 8 9 7 8 12 10 14 13 10 11 23 17 18 15 24 16 19 16 25 20 26 21 27 28 29 30 22 31 22 32 1.7092 1.7209 1.7249 1.2056 1.3854 1.3347 1.433 1.4263 1.4272 1.3703 1.5117 1.4393 1.4418 1.4824 1.0902 1.4054 1.4054 1.3731 1.0915 1.3731 1.4969 1.423 1.0932 1.3961 1.0908 1.3968 1.0932 1.0995 1.1 1.1013 1.3976 1.0902 1.3966 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 8 6 6 10 5 5 6 5 5 10 7 7 9 9 9 17 6 6 15 1 1 8 4 4 7 2 2 12 13 13 15 11 11 20 11 11 21 14 14 14 28 28 29 17 17 22 18 18 22 3 3 20 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 9 8 12 12 10 14 14 6 13 13 10 11 11 9 23 23 17 18 18 15 24 24 8 16 16 7 19 19 12 16 16 15 25 25 20 26 26 21 27 27 28 29 30 29 30 30 22 31 31 22 32 32 20 21 21 118.7732 116.9341 123.4912 119.5746 120.3098 119.7898 119.9003 122.5377 118.6893 118.7725 122.3068 117.7299 119.9607 119.1142 121.7788 119.1062 119.9679 119.9301 120.0993 119.1505 119.795 121.0466 119.0136 119.8451 121.1413 121.7614 123.9197 114.3169 119.7382 117.5848 122.677 118.6775 121.5572 119.7647 120.1419 120.3015 119.5509 120.146 119.8016 120.0491 112.2779 111.537 111.4254 106.6233 107.5813 107.1016 118.7576 120.6441 120.5976 118.7419 120.5906 120.6664 118.9029 118.9936 122.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 9 9 8 8 8 8 12 12 7 7 12 12 7 7 8 8 6 6 14 14 6 6 10 10 5 5 6 6 5 5 11 11 5 5 10 10 9 9 18 18 9 9 17 17 6 6 24 24 1 1 8 8 4 4 4 7 7 7 2 2 12 12 11 11 26 26 11 11 27 27 17 17 31 31 18 18 32 32 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 8 8 9 9 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 14 14 14 14 13 13 13 13 10 10 10 10 11 11 11 11 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 13 10 11 10 14 10 14 5 13 5 13 15 24 15 24 9 23 9 23 4 19 4 19 1 16 1 16 7 23 7 23 17 18 17 18 20 26 20 26 21 27 21 27 2 16 2 16 15 25 15 25 28 29 30 28 29 30 13 25 13 25 22 31 22 31 22 32 22 32 3 21 3 21 3 20 3 20 0.2363 -179.5053 -1.2973 179.2901 -1.4793 178.387 178.4284 -1.7052 1.1342 -179.1245 -178.7773 0.964 179.3092 -1.7066 -0.7854 178.1989 0.5219 -179.787 -179.3443 0.3468 94.4693 -86.0253 -85.6638 93.8416 -0.7495 179.2392 179.4991 -0.5122 0.9333 -178.7662 -179.6669 0.6336 -137.167 42.2383 43.4061 -137.1886 -179.6316 1.2408 0.9642 -178.1635 179.4574 -1.2001 -1.1381 178.2044 -179.8316 0.1398 1.1973 -178.8313 179.8652 0.1337 -0.1233 -179.8549 -126.887 113.5064 -6.1287 53.6199 -65.9867 174.3781 -179.7089 0.0276 0.3191 -179.9444 -0.1559 -179.8648 178.9782 -0.7307 0.4972 -179.8744 -178.8437 0.7847 179.6541 -0.495 -0.6369 179.2141 -179.8252 0.324 0.5467 -179.3041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 192 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= 13530 NPrTT= 67650 LenC2= 11043 LenP2D= 34522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.61D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00323 0.00819 0.01607 0.01668 0.01740 0.01776 0.01801 0.01932 0.01940 0.01969 0.02035 0.02043 0.02070 0.02073 0.02102 0.02110 0.02126 0.02130 0.02131 0.02134 0.02157 0.02167 0.02256 0.02575 0.02664 0.04345 0.06537 0.07794 0.14971 0.15656 0.15946 0.16001 0.16014 0.16019 0.16080 0.16087 0.16138 0.16679 0.20064 0.21972 0.22073 0.23167 0.23586 0.23838 0.24101 0.24675 0.24909 0.24992 0.25000 0.25003 0.25078 0.25436 0.25684 0.28359 0.30040 0.31864 0.32063 0.33262 0.33434 0.33636 0.33810 0.33995 0.34280 0.34452 0.34473 0.34746 0.34781 0.34808 0.34988 0.35143 0.35952 0.37905 0.38825 0.39290 0.40739 0.41705 0.41864 0.42201 0.45342 0.45809 0.45894 0.46384 0.46696 0.47827 0.48595 0.50304 0.51968 0.56704 0.92526 RFO step: Lambda=-5.05337188D-08. 1 2 3 0.00205481 0.00000314 0.00000000 0.00000292 0.00000062 0.00000062 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.41472 3.43489 3.44072 2.38874 2.59260 2.56348 2.73569 2.75635 2.70279 2.64537 2.86934 2.72222 2.71039 2.81264 2.06458 2.68694 2.68959 2.62987 2.05964 2.63184 2.88168 2.68711 2.06453 2.66491 2.06774 2.65974 2.06671 2.08151 2.08391 2.09244 2.66104 2.06631 2.66473 2.06665 2.08597 2.02474 2.17286 2.08488 2.07463 2.19526 2.01302 2.15534 2.07253 2.05523 2.10652 2.04048 2.13611 2.11774 2.04856 2.11672 2.13524 2.07932 2.06861 2.08485 2.11327 2.08474 2.08119 2.06679 2.13514 2.07501 2.09240 2.11313 2.08204 2.05659 2.14454 2.06084 2.11352 2.10877 2.11204 2.11335 2.05775 2.11394 2.06237 2.10687 1.97796 1.88333 1.92342 1.91785 1.89772 1.85995 2.07424 2.10679 2.10215 2.07322 2.10822 2.10175 2.07832 2.08056 2.12431 0.02125 -3.10588 -0.03485 3.11951 -0.05213 3.06274 3.04874 -0.11958 0.02262 -3.13330 -3.08043 0.04683 -3.13405 -0.02035 -0.03449 3.07921 0.04123 -3.11956 -3.07638 0.04602 2.62807 -0.59170 -0.53941 2.52400 -0.02983 3.09927 3.12540 -0.02869 0.00359 -3.11805 3.13170 0.01006 -3.06359 0.07222 0.09101 -3.05637 3.14020 0.00953 0.00436 -3.12631 3.14099 -0.00208 -0.00616 3.13395 3.13798 0.00230 0.02381 -3.11186 3.12672 -0.00390 -0.00248 -3.13310 2.71749 0.58972 -1.43470 -0.34516 -2.47293 1.78583 -3.11921 0.01145 0.01655 -3.13598 0.00075 -3.13815 3.13176 -0.00714 0.00277 -3.13872 -3.13730 0.00439 3.13872 -0.00432 -0.00555 3.13459 -3.14047 0.00258 0.00103 -3.13911 -0.00003 -0.00001 -0.00002 0.00004 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00005 -0.00006 -0.00001 0.00005 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00009 0.00002 0.00003 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00006 -0.00006 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00007 -0.00004 0.00001 0.00020 -0.00022 0.00001 -0.00006 0.00005 -0.00003 0.00006 -0.00003 0.00003 -0.00003 0.00001 0.00001 0.00002 -0.00003 0.00005 -0.00001 -0.00003 0.00002 0.00003 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0.00001 0.00006 0.00014 0.00006 0.00003 -0.00007 -0.00004 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00006 -0.00008 0.00005 0.00001 0.00000 0.00000 0.00001 -0.00007 0.00007 -0.00004 -0.00003 -0.00007 -0.00018 0.00026 0.00001 -0.00004 0.00003 0.00010 -0.00009 -0.00002 -0.00001 0.00013 -0.00011 -0.00003 -0.00002 0.00005 0.00002 0.00006 -0.00008 0.00002 0.00001 -0.00002 0.00008 -0.00004 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00002 -0.00002 -0.00003 -0.00003 0.00007 -0.00002 0.00003 -0.00002 -0.00027 0.00025 0.00013 0.00003 -0.00037 0.00026 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00001 -0.00008 -0.00002 0.00039 0.00080 0.00052 0.00084 0.00057 0.00089 -0.00038 -0.00044 -0.00042 -0.00048 0.00023 0.00036 0.00028 0.00040 -0.00024 -0.00007 -0.00053 -0.00036 -0.00118 -0.00069 -0.00087 -0.00038 0.00019 0.00033 0.00025 0.00040 -0.00023 -0.00042 -0.00067 -0.00085 -0.00172 -0.00155 -0.00130 -0.00114 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0.00010 0.00023 -0.00057 0.00040 0.00003 0.00001 -0.00004 0.00004 -0.00003 0.00000 0.00001 0.00005 -0.00005 0.00000 -0.00031 0.00049 0.00058 0.00077 0.00084 0.00096 0.00103 -0.00063 -0.00033 -0.00082 -0.00051 0.00015 0.00038 0.00035 0.00058 -0.00033 0.00004 -0.00039 -0.00003 -0.00080 0.00001 -0.00073 0.00008 0.00050 0.00063 0.00020 0.00033 -0.00033 -0.00071 -0.00042 -0.00080 -0.00180 -0.00172 -0.00171 -0.00164 -0.00002 -0.00033 -0.00009 -0.00040 0.00002 0.00009 0.00009 0.00016 0.00008 0.00000 -0.00015 -0.00023 0.00014 0.00005 0.00001 -0.00008 -0.00298 -0.00325 -0.00403 -0.00379 -0.00406 -0.00484 -0.00026 -0.00017 -0.00019 -0.00010 0.00002 -0.00005 0.00032 0.00025 -0.00002 -0.00009 -0.00010 -0.00016 0.00004 0.00006 0.00011 0.00012 -0.00004 -0.00005 0.00002 0.00001 3.41453 3.43480 3.44059 2.38881 2.59266 2.56343 2.73572 2.75637 2.70277 2.64543 2.86949 2.72230 2.71041 2.81266 2.06455 2.68696 2.68955 2.62988 2.05962 2.63185 2.88167 2.68710 2.06455 2.66491 2.06772 2.65976 2.06672 2.08164 2.08376 2.09251 2.66106 2.06632 2.66474 2.06667 2.08590 2.02479 2.17288 2.08481 2.07457 2.19528 2.01306 2.15537 2.07243 2.05530 2.10659 2.04046 2.13607 2.11776 2.04865 2.11662 2.13523 2.07933 2.06862 2.08491 2.11332 2.08463 2.08122 2.06683 2.13506 2.07498 2.09242 2.11320 2.08206 2.05660 2.14452 2.06089 2.11353 2.10871 2.11203 2.11331 2.05780 2.11393 2.06244 2.10681 1.97741 1.88379 1.92352 1.91808 1.89715 1.86035 2.07427 2.10679 2.10211 2.07325 2.10818 2.10175 2.07833 2.08061 2.12425 0.02125 -3.10619 -0.03436 3.12008 -0.05137 3.06357 3.04970 -0.11855 0.02199 -3.13363 -3.08125 0.04632 -3.13390 -0.01997 -0.03413 3.07980 0.04090 -3.11952 -3.07677 0.04599 2.62727 -0.59169 -0.54014 2.52408 -0.02933 3.09990 3.12560 -0.02836 0.00326 -3.11877 3.13128 0.00925 -3.06538 0.07050 0.08930 -3.05801 3.14019 0.00920 0.00427 -3.12671 3.14101 -0.00198 -0.00607 3.13411 3.13805 0.00230 0.02366 -3.11209 3.12686 -0.00386 -0.00247 -3.13318 2.71450 0.58647 -1.43874 -0.34896 -2.47699 1.78099 -3.11947 0.01128 0.01636 -3.13608 0.00077 -3.13820 3.13208 -0.00688 0.00275 -3.13881 -3.13740 0.00423 3.13876 -0.00426 -0.00545 3.13471 -3.14051 0.00252 0.00105 -3.13910 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000010 0.009998 0.002055 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.357818e-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 R33 R34 1 2 3 4 5 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 14 15 16 17 17 18 18 19 19 19 20 20 21 21 13 15 22 14 8 9 7 8 12 10 14 13 10 11 23 17 18 15 24 16 19 16 25 20 26 21 27 28 29 30 22 31 22 32 1.807 1.8177 1.8208 1.2641 1.3719 1.3565 1.4477 1.4586 1.4303 1.3999 1.5184 1.4405 1.4343 1.4884 1.0925 1.4219 1.4233 1.3917 1.0899 1.3927 1.5249 1.422 1.0925 1.4102 1.0942 1.4075 1.0937 1.1015 1.1028 1.1073 1.4082 1.0934 1.4101 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 7 7 8 6 6 10 5 5 6 5 5 10 7 7 9 9 9 17 6 6 15 1 1 8 4 4 7 2 2 12 13 13 15 11 11 20 11 11 21 14 14 14 28 28 29 17 17 22 18 18 22 3 3 20 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 9 8 12 12 10 14 14 6 13 13 10 11 11 9 23 23 17 18 18 15 24 24 8 16 16 7 19 19 12 16 16 15 25 25 20 26 26 21 27 27 28 29 30 29 30 30 22 31 31 22 32 32 20 21 21 119.517 116.009 124.4958 119.4548 118.8676 125.779 115.3374 123.4921 118.747 117.756 120.6944 116.911 122.3903 121.3378 117.3738 121.279 122.3403 119.1364 118.5225 119.453 121.0814 119.4466 119.2432 118.4185 122.3345 118.8896 119.8855 121.0734 119.2921 117.8338 122.8733 118.0776 121.0957 120.8236 121.0108 121.0862 117.9001 121.12 118.1653 120.7147 113.3285 107.9071 110.2039 109.8848 108.7314 106.5676 118.8453 120.71 120.4445 118.7865 120.7918 120.4216 119.0788 119.2074 121.7137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 9 9 8 8 8 8 12 12 7 7 12 12 7 7 8 8 6 6 14 14 6 6 10 10 5 5 6 6 5 5 11 11 5 5 10 10 9 9 18 18 9 9 17 17 6 6 24 24 1 1 8 8 4 4 4 7 7 7 2 2 12 12 11 11 26 26 11 11 27 27 17 17 31 31 18 18 32 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 8 8 9 9 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 14 14 14 14 13 13 13 13 10 10 10 10 11 11 11 11 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 13 10 11 10 14 10 14 5 13 5 13 15 24 15 24 9 23 9 23 4 19 4 19 1 16 1 16 7 23 7 23 17 18 17 18 20 26 20 26 21 27 21 27 2 16 2 16 15 25 15 25 28 29 30 28 29 30 13 25 13 25 22 31 22 31 22 32 22 32 3 21 3 21 3 20 3 1.2175 -177.9536 -1.997 178.7345 -2.9871 175.4819 174.6799 -6.8512 1.2962 -179.525 -176.4956 2.6832 -179.568 -1.166 -1.976 176.4259 2.3621 -178.7378 -176.2636 2.6365 150.5773 -33.9017 -30.9062 144.6148 -1.709 177.5751 179.0721 -1.6438 0.2059 -178.6512 179.4334 0.5763 -175.5306 4.1379 5.2143 -175.1172 179.9205 0.546 0.25 -179.1245 179.9657 -0.1191 -0.3531 179.5622 179.7928 0.1318 1.3644 -178.2965 179.1478 -0.2237 -0.142 -179.5135 155.7005 33.7882 -82.2023 -19.7764 -141.6887 102.3208 -178.7173 0.656 0.9483 -179.6784 0.0431 -179.8027 179.4369 -0.4088 0.159 -179.8354 -179.7542 0.2515 179.8356 -0.2475 -0.3183 179.5987 -179.9355 0.1476 0.0588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.5469999999998 AuxInfo=1/0/N:19,17,18,20,21,12,16,10,14,11,22,15,7,6,13,9,8,3,2,1,5,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.1/rA:32ClClClO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;;s6;s5s6;s5;s7s9;s9;s6;s1s8;s4s7;s2s12;s13s15;s11;s11;s14;s17;s18;s3s20s21;s10;s12;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.356331 0.000000 8.659269 12.590377 0.000000 7.247069 5.811819 9.668190 0.000000 2.946639 5.904984 6.710942 5.082308 0.000000 4.033058 4.006057 8.776540 3.311432 2.465611 0.000000 5.150733 5.200615 8.161503 2.378501 2.822805 1.433019 0.000000 2.716466 4.520875 8.081244 4.585492 1.385352 1.426342 2.437150 0.000000 4.277110 6.687494 5.981398 4.528271 1.334740 2.795179 2.424715 2.341115 0.000000 5.257461 6.415979 6.813043 3.206749 2.432556 2.431767 1.370346 2.772281 1.441796 0.000000 5.062995 8.138710 4.499062 5.651615 2.412509 4.277480 3.778038 3.691308 1.482362 2.531975 0.000000 4.532866 2.681579 10.200744 3.555033 3.751511 1.427179 2.519420 2.465907 4.220274 3.756567 5.702067 0.000000 1.709227 3.967350 9.009698 5.715975 2.430019 2.466195 3.756303 1.439251 3.648089 4.211529 4.840769 2.823645 0.000000 6.535510 5.438999 9.192933 1.205625 4.334265 2.547759 1.511650 3.831816 3.819414 2.495631 5.027293 2.974289 5.013309 0.000000 3.988271 1.720872 10.871384 4.886589 4.184991 2.414794 3.750418 2.800342 4.991243 4.845496 6.429993 1.373067 2.405322 4.346518 0.000000 2.672634 2.693324 10.353816 5.850566 3.692615 2.836927 4.268272 2.449700 4.789456 5.060046 6.093091 2.453534 1.373138 5.229032 1.422950 0.000000 6.253538 9.050491 3.987645 5.757994 3.585860 5.125253 4.367976 4.756976 2.500777 3.044436 1.405410 6.526233 5.969277 5.375066 7.378354 7.165729 0.000000 5.007051 8.771260 3.988317 6.900785 2.935062 5.126341 4.844236 4.282714 2.500299 3.702296 1.405409 6.510043 5.177241 6.152027 7.057591 6.505178 2.435458 0.000000 7.193021 5.740879 9.803844 2.389223 5.123400 3.352289 2.527716 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5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22403 0.97463 1.00914 1.09544 0.91128 1.79932 1.78818 1.80126 0.22687 0.22794 0.22745 0.88799 0.74488 0.90431 0.83424 0.61326 0.92873 0.74382 1.22404 0.97449 1.00964 1.08952 0.92570 1.78287 1.80373 1.80229 0.22827 0.22675 0.22750 0.67801 0.94145 0.91618 0.51372 0.94495 0.95676 0.74381 1.22405 0.97432 1.00998 1.08732 0.92492 1.78318 1.80265 1.80317 0.22826 0.22735 0.22712 0.68165 0.92210 0.93084 0.52163 0.95723 0.95527 1.13249 0.85915 0.97961 0.84808 1.01334 1.23680 1.14414 0.33704 0.36580 0.22167 1.15972 0.83026 0.88497 0.75887 0.96953 1.11664 0.85055 -0.03120 0.17987 0.26928 1.17429 0.81374 0.75284 0.44835 0.92583 0.91042 0.79526 -0.20064 -0.18810 0.20687 1.17433 0.81374 0.76002 0.38217 0.94329 0.90947 0.76650 -0.10045 -0.15383 0.18884 1.17430 0.81375 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0.87624 0.03963 0.16820 0.12908 1.17435 0.81404 0.75219 0.51417 0.92828 0.82981 0.87398 0.01784 0.18666 0.11760 1.17439 0.81396 0.75617 0.60695 0.79466 0.87938 0.92040 -0.06155 0.17249 0.09418 0.51497 0.21697 0.51264 0.21921 0.50745 0.21117 0.51746 0.22678 0.51228 0.21997 0.50579 0.23207 0.50390 0.23828 0.50547 0.23123 0.51363 0.22802 0.51341 0.22796 0.7207 1.9682 2.2580 3.0809 -154.5685 -144.7144 -147.5189 -3.4304 6.5223 4.2079 -5.6345 4.2195 1.4150 -3.4304 6.5223 4.2079 56.5548 89.7160 -37.6246 6.1265 26.5111 -3.9686 -26.7067 16.8752 17.1764 35.1723 -12174.9366 -2969.1082 -526.2070 171.7542 -79.0602 124.5895 353.4897 -99.4604 275.2119 -2342.3127 -1975.3579 -622.0307 38.2166 34.9808 33.9238 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 0 340.5469999999998 AuxInfo=1/0/N:19,17,18,20,21,12,16,10,14,11,22,15,7,6,13,9,8,3,2,1,5,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.1/rA:32ClClClO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;;s6;s5s6;s5;s7s9;s9;s6;s1s8;s4s7;s2s12;s13s15;s11;s11;s14;s17;s18;s3s20s21;s10;s12;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.523052 0.000000 8.661313 12.836250 0.000000 7.638963 6.839110 9.175671 0.000000 3.006730 6.019219 6.829404 5.051956 0.000000 4.151776 4.113191 8.973446 3.704337 2.493644 0.000000 5.269593 5.323648 8.400909 2.399567 2.854934 1.447665 0.000000 2.807783 4.650019 8.193853 4.842312 1.371947 1.458597 2.464778 0.000000 4.354242 6.834422 6.130848 4.228358 1.356534 2.845512 2.470878 2.357175 0.000000 5.327869 6.546144 7.026854 2.804568 2.425630 2.451968 1.399870 2.765212 1.434277 0.000000 5.090659 8.280899 4.642905 5.181187 2.425517 4.333314 3.843680 3.698404 1.488384 2.561162 0.000000 4.640385 2.777751 10.392109 4.303474 3.771599 1.430252 2.546884 2.494958 4.270705 3.791519 5.756544 0.000000 1.806994 4.074948 9.080606 6.131955 2.420414 2.481876 3.778374 1.440538 3.665851 4.205632 4.842224 2.833540 0.000000 6.713724 5.717112 9.361494 1.264066 4.365070 2.640367 1.518388 3.912299 3.815042 2.466653 5.022928 3.149164 5.115595 0.000000 4.077351 1.817663 11.021435 5.686686 4.202879 2.437170 3.794003 2.832717 5.043918 4.884317 6.476405 1.391669 2.413670 4.537422 0.000000 2.756850 2.781986 10.455803 6.503170 3.708854 2.867209 4.312480 2.482121 4.836837 5.087659 6.125261 2.471220 1.392710 5.389733 1.421959 0.000000 6.505517 9.327948 4.102466 5.099857 3.741729 5.254404 4.418584 4.901521 2.549746 3.019339 1.421870 6.670560 6.151948 5.270283 7.561895 7.373238 0.000000 4.708366 8.806253 4.102059 6.553251 2.796937 5.155607 4.980083 4.167343 2.510738 3.835789 1.423267 6.520587 4.981577 6.287790 6.992979 6.359797 2.445415 0.000000 7.296243 5.243512 10.693657 2.417472 5.355663 3.236205 2.649722 4.630996 5.034895 3.799659 6.315396 3.156920 5.584874 1.524921 4.447282 5.537371 6.642873 7.502192 0.000000 7.402555 10.665846 2.791097 6.394319 4.889173 6.623653 5.828012 6.147197 3.840927 4.428727 2.465055 8.046456 7.301518 6.648843 8.880690 8.585956 1.410210 2.828341 8.014005 0.000000 5.873183 10.207454 2.794505 7.609946 4.203755 6.542988 6.265285 5.573557 3.813484 5.023052 2.465223 7.919596 6.338130 7.484388 8.396158 7.725159 2.830002 1.407476 8.741850 2.461495 0.000000 7.114156 11.040818 1.820751 7.521535 5.051258 7.153305 6.599794 6.405586 4.310147 5.239341 2.822157 8.573188 7.359991 7.617958 9.227142 8.718797 2.426456 2.425048 8.945599 1.408159 1.410112 0.000000 6.378577 7.449413 6.819867 2.439350 3.415820 3.431287 2.135337 3.857723 2.208608 1.092528 2.817437 4.672787 5.298153 2.584031 5.860919 6.156569 2.723404 4.224192 3.988420 4.075776 5.205117 5.123684 0.000000 5.728874 2.887884 11.079471 3.968634 4.680576 2.200697 2.824847 3.492257 4.964662 4.204515 6.443577 1.089915 3.922441 2.861632 2.148490 3.446634 7.197755 7.346413 2.512836 8.601290 8.724713 9.260657 4.908437 0.000000 2.891781 2.908500 11.178121 7.580766 4.588182 3.959573 5.404966 3.474610 5.800939 6.151051 7.010062 3.454177 2.169070 6.460848 2.192612 1.092505 8.309643 7.089152 6.525187 9.467497 8.407289 9.490547 7.227762 4.335881 0.000000 7.071346 9.232332 4.942830 4.260450 4.135820 5.133193 4.054916 5.089737 2.801448 2.711567 2.196724 6.492370 6.451335 4.626834 7.536540 7.553995 1.094199 3.448945 6.023378 2.151754 3.923823 3.407363 2.054855 6.864406 8.557080 0.000000 3.709276 8.215958 4.973654 6.909253 2.404809 4.894736 5.031812 3.687341 2.685262 4.115078 2.165922 6.159164 4.234242 6.460246 6.429283 5.626878 3.428633 1.093655 7.561190 3.921812 2.179335 3.425195 4.736202 7.084951 6.254186 4.346657 0.000000 6.769841 4.731650 10.773628 3.310263 5.116159 2.998010 2.787954 4.285873 5.002557 3.970491 6.333227 2.800833 5.084563 2.206575 3.932534 4.968457 6.834272 7.391145 1.101487 8.201867 8.671870 9.008699 4.354920 2.331235 5.906628 6.354524 7.329465 0.000000 8.266016 6.236953 11.001127 2.570967 6.174385 4.242743 3.456044 5.583013 5.690786 4.380008 6.839023 4.249703 6.597710 2.139056 5.519797 6.596219 6.979797 8.087747 1.102755 8.290809 9.246595 9.315837 4.322758 3.587035 7.578489 6.254512 8.250487 1.804338 0.000000 7.636789 4.825489 11.504110 2.899861 5.930870 3.598830 3.254150 5.054636 5.723236 4.516312 7.060640 3.143070 5.856161 2.172032 4.340372 5.594135 7.425191 8.229026 1.107272 8.812659 9.501996 9.739870 4.755591 2.212651 6.517756 6.797763 8.233280 1.795177 1.771574 0.000000 8.469515 11.497519 2.920062 6.671629 5.870094 7.412661 6.473162 7.074126 4.728577 5.086899 3.457814 8.817610 8.287620 7.101756 9.739439 9.537263 2.181575 3.921738 8.470497 1.093443 3.449334 2.176905 4.528501 9.281810 10.451354 2.480789 5.015232 8.752922 8.630984 9.272119 0.000000 5.990644 10.738791 2.924640 8.636676 4.843611 7.286068 7.159164 6.179168 4.690027 5.983874 3.458653 8.613503 6.744859 8.444147 8.949513 8.135224 3.923589 2.180128 9.659054 3.449049 1.093626 2.178574 6.247078 9.484191 8.705328 5.017306 2.525928 9.519652 10.203022 10.406074 4.347401 0.000000 0.3747442 0.1020147 0.0807087 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= 238 238 238 238 238 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 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= 13530 NPrTT= 67650 LenC2= 10981 LenP2D= 34205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.91D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 237 237 237 237 237 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2162.29182013192 -2162.33489481511 -0.043074683193 -2162.56424203058 -0.229347215471 -2162.54368199324 0.020560037339 -2162.65008320193 -0.106401208685 -2162.65617625270 -0.006093050776 -2162.65666629139 -0.000490038685 -2162.65683989538 -0.000173603992 -2162.65685851582 -0.000018620442 -2162.65706805980 -0.000209543981 -2162.65706710306 0.000000956743 -2162.65706829877 -0.000001195710 -2162.65706863979 -0.000000341018 -2162.65706870269 -0.000000062904 -2162.65706870658 -0.000000003882 -2162.65706870700 -0.000000000421 -2162.65706870704 -0.000000000039 -2162.65706870701 0.000000000023 -2162.65706871 18 2.156226157204e+03 -9.046404755555e+03 2.754385321886e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353240. IVT= 230870 IEndB= 230870 NGot= 939524096 MDV= 327475537 LenX= 327475537 LenY= 327405400 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.83550131e-01 7.74364866e-01 8.88376254e-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 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.022539701 -0.040068657 0.008217588 0.046002614 -0.001300718 -0.000449431 -0.045659407 -0.002176625 0.000052270 0.015111150 0.028138472 -0.073150518 0.009499780 -0.011161650 0.004464994 0.006416701 0.001134479 -0.000591888 0.013966934 0.003607423 -0.002028126 -0.012856347 -0.007080565 0.002456240 -0.005121951 0.010099159 -0.002267805 -0.016289349 -0.006918872 -0.001964177 0.012846532 0.000257077 -0.000016858 -0.009855945 0.014900744 -0.002437921 0.002214769 0.031204235 -0.006314468 -0.014365397 -0.027265535 0.060770186 -0.025194308 -0.009311000 0.002384068 0.014450314 0.001397461 -0.000492821 0.002095557 0.006116578 -0.002479300 0.003407075 -0.006483140 0.005549076 0.009233527 0.015084237 0.011256330 -0.001464704 0.004279515 -0.006475943 0.001171016 -0.005102362 0.006209855 0.021510664 0.001787005 -0.000812450 -0.000708295 0.002708822 0.000353586 0.002380575 0.000647106 -0.000409215 -0.000594179 -0.000253544 0.000087408 0.001463737 0.001447252 -0.002233128 0.001448589 0.000241727 -0.000294897 0.000031399 -0.004938312 0.002076113 -0.005033172 -0.001627307 0.001584589 0.000410117 0.000871967 -0.002927333 -0.002054988 0.000639215 -0.001601491 -0.001923308 -0.000874188 0.001485468 0.073150518 0.015236541 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2162.68245500845 -2162.68251871972 -0.000063711272 -2162.68251827223 0.000000447487 -2162.68269199417 -0.000173721939 -2162.68269095634 0.000001037834 -2162.68269214958 -0.000001193241 -2162.68269251490 -0.000000365320 -2162.68269254920 -0.000000034301 -2162.68269255024 -0.000000001037 -2162.68269255043 -0.000000000191 -2162.68269255047 -0.000000000045 -2162.68269255052 -0.000000000050 -2162.68269255 12 2.154979461927e+03 -8.985315879494e+03 2.724519362223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353240. IVT= 230870 IEndB= 230870 NGot= 939524096 MDV= 327475537 LenX= 327475537 LenY= 327405400 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= 34980 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.727390 -100.719709 -100.711427 -18.780561 -14.024930 -10.020440 -9.998776 -9.994968 -9.982519 -9.980037 -9.978811 -9.967269 -9.962079 -9.952751 -9.947591 -9.944954 -9.939305 -9.933362 -9.932654 -9.930482 -9.924174 -9.922285 -9.206356 -9.198528 -9.190437 -7.032242 -7.024659 -7.018387 -7.017895 -7.016154 -7.010728 -7.009637 -7.002596 -7.002040 -0.976957 -0.903478 -0.842064 -0.821058 -0.810179 -0.787565 -0.775358 -0.755744 -0.723332 -0.703453 -0.698559 -0.697366 -0.674733 -0.624277 -0.608585 -0.584329 -0.569934 -0.555595 -0.526803 -0.503430 -0.491962 -0.480465 -0.464320 -0.445237 -0.437218 -0.429322 -0.427634 -0.421550 -0.418082 -0.407707 -0.406711 -0.399653 -0.396744 -0.388004 -0.374927 -0.374089 -0.361529 -0.357302 -0.353350 -0.342824 -0.337070 -0.329844 -0.328191 -0.313382 -0.293295 -0.291856 -0.281846 -0.281194 -0.276281 -0.260233 -0.250365 -0.239702 -0.232380 -0.226826 -0.219451 -0.136005 -0.096392 -0.087176 -0.060237 -0.053469 -0.050177 -0.023849 -0.021105 -0.010776 0.014713 0.067127 0.077763 0.080376 0.099460 0.104887 0.106673 0.114698 0.118230 0.128241 0.138718 0.145664 0.150405 0.156497 0.159244 0.165149 0.178099 0.187747 0.196060 0.203753 0.207397 0.212731 0.218569 0.229854 0.238770 0.244018 0.249124 0.255475 0.256466 0.261152 0.274973 0.280572 0.286353 0.290060 0.294197 0.305558 0.306406 0.316538 0.321364 0.326375 0.327812 0.330842 0.336402 0.342214 0.349397 0.351992 0.353646 0.367258 0.369444 0.372976 0.380354 0.387493 0.392057 0.399071 0.399644 0.404664 0.410419 0.419662 0.430736 0.435399 0.444854 0.453016 0.462205 0.469855 0.473922 0.484930 0.489426 0.500916 0.506856 0.515632 0.531634 0.533911 0.556263 0.577406 0.582567 0.582901 0.596644 0.608460 0.616682 0.622093 0.630932 0.639839 0.650762 0.661346 0.669720 0.681943 0.690682 0.691351 0.707408 0.712962 0.719550 0.739792 0.762002 0.773002 0.789927 0.799409 0.807438 0.812605 0.848376 0.869458 0.877740 0.894972 0.919016 0.925645 0.949945 0.957288 0.977994 0.982993 0.995078 1.009141 1.018630 1.025027 1.040647 1.072315 1.080887 1.087324 1.117359 1.126939 1.145532 1.171216 1.186803 1.202286 1.214719 1.233832 1.275526 1.304898 1.317472 1.411264 1.430863 1.471228 1.489710 1.620110 5.850154 5.865474 5.866556 5.883180 5.888201 5.898499 5.899668 5.901892 5.910927 8.781701 8.807699 8.865053 22.223069 22.376522 22.453476 22.494806 22.510090 22.534679 22.553017 22.582207 22.591644 22.611300 22.660363 22.679968 22.686374 22.705207 22.746187 22.755362 22.774392 31.545959 41.507512 217.679852 217.710114 217.778841 137.016859 137.016859 137.016880 29.117038 22.044549 15.956219 15.955729 15.954698 15.952971 15.956418 15.953726 15.953260 15.952919 15.953411 15.952564 15.951819 15.953662 15.954175 15.954500 15.954418 15.953986 15.954437 21.398183 21.398430 21.398102 20.478989 20.478846 20.497642 20.497817 20.479112 20.497594 20.498636 20.497410 20.497698 2.618084 1.803927 1.899749 1.892612 2.475298 2.033092 2.202485 2.236009 1.993895 1.644337 1.732699 1.728465 2.111606 1.649982 1.761585 1.663805 1.536758 1.752598 1.474150 1.390698 1.623096 1.479303 1.499646 1.583533 1.531298 1.447910 1.527602 1.330149 1.479646 1.578846 1.128622 1.573148 1.259496 1.819253 1.716710 1.146625 1.749635 1.316670 1.593785 1.580225 1.723293 1.673301 1.465990 1.589504 2.393113 1.838250 2.376543 1.852367 2.381852 1.767059 1.152890 1.663843 2.083732 2.229045 1.682360 1.752610 1.569609 1.719004 1.438463 1.714709 2.689490 1.805370 2.647622 2.773344 1.763696 1.196970 1.774020 1.385461 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-0.58253 0.19787 -0.75946 -0.14576 0.32181 -0.51522 0.21672 -0.20333 0.10150 0.15855 0.02109 0.23461 0.33496 -0.06300 -0.15690 0.39174 0.01173 -0.54892 1.97428 -0.30416 1.23380 0.90472 0.80949 -0.96468 -1.09682 -0.48140 1.24487 -0.50116 0.05620 -0.02073 -0.11613 0.18088 0.40857 -0.45335 -0.32874 0.19971 -0.25247 -0.07306 -1.09195 0.68085 -0.72143 -0.51746 0.16573 -0.42660 -0.03364 0.07883 -0.21013 -0.09155 0.05028 0.57094 -0.33397 -1.29560 -0.99186 1.20684 -1.82703 -0.24799 0.57066 -0.86463 0.00115 -0.33474 0.19789 0.02220 0.16563 0.20868 -0.31296 0.82868 0.36717 -1.29813 -2.73947 -1.21171 0.03464 0.41033 -0.69056 -1.91913 1.90111 -0.27533 0.02877 0.00037 0.00213 0.00036 -0.00111 0.02100 -0.05257 -0.06953 -0.05120 0.01802 -0.11280 -0.23010 -0.02880 -0.05446 -0.05470 -0.02346 -0.04374 -0.04789 0.03347 0.13583 -0.03282 0.00825 -0.01971 -0.00036 0.01106 0.00893 -0.03422 0.02253 -0.05209 0.09179 0.01523 -0.00161 -0.02224 -0.04738 -0.00641 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22400 0.97493 1.00956 1.09533 0.91983 1.79885 1.78723 1.80116 0.22736 0.22849 0.22776 0.87648 0.72654 0.89946 0.86335 0.65337 0.94175 0.74384 1.22401 0.97480 1.01000 1.09093 0.92968 1.78146 1.80344 1.80247 0.22891 0.22711 0.22774 0.65292 0.93368 0.91525 0.55251 0.96251 0.97198 0.74383 1.22402 0.97465 1.01027 1.08895 0.92826 1.78212 1.80299 1.80238 0.22887 0.22728 0.22780 0.66118 0.92659 0.91361 0.56728 0.96181 0.97464 1.13256 0.85913 0.97801 0.87821 1.14410 1.20541 1.00889 0.36114 0.33880 0.29787 1.15971 0.83026 0.88369 0.76477 0.96993 1.10854 0.85477 -0.02260 0.19661 0.26353 1.17433 0.81375 0.75064 0.47973 0.91804 0.90103 0.78763 -0.20921 -0.14067 0.18728 1.17438 0.81375 0.75285 0.47778 0.92686 0.89280 0.77208 -0.10077 -0.15042 0.20474 1.17432 0.81377 0.75993 0.38193 0.87714 0.90667 0.81002 0.16653 -0.05823 0.18674 1.17439 0.81377 0.76811 0.41566 0.92358 0.87776 0.76757 -0.08999 0.08199 0.21442 1.17435 0.81381 0.75175 0.59177 0.93217 0.93939 0.74602 0.05733 0.17032 0.20779 1.17435 0.81383 0.75380 0.45673 0.89681 0.90875 0.80170 -0.11569 -0.21564 0.15845 1.17430 0.81393 0.74660 0.55993 0.91371 0.92856 0.79917 0.05610 0.08383 0.22901 1.17449 0.81377 0.74074 0.75317 0.91327 0.80615 0.81522 0.00654 -0.01113 0.23188 1.17466 0.81375 0.79039 0.39077 0.83039 0.86608 0.74781 0.08566 0.10423 0.09544 1.17448 0.81391 0.74448 0.70304 0.75796 0.94822 0.83100 -0.04357 0.00420 0.24164 1.17435 0.81400 0.75105 0.54812 0.90946 0.92646 0.79162 0.02736 0.10971 0.20197 1.17437 0.81399 0.75188 0.56695 0.91737 0.91929 0.77668 0.04804 0.16990 0.22454 1.17439 0.81397 0.75579 0.56276 0.92945 0.91936 0.75810 0.06410 0.16238 0.21284 1.17420 0.81425 0.72736 0.72424 0.88717 0.93985 0.91188 0.16173 0.24580 0.19398 1.17437 0.81405 0.75135 0.53304 0.92556 0.90283 0.79120 0.06063 0.05839 0.21328 1.17438 0.81405 0.75198 0.53974 0.91766 0.91545 0.78534 -0.01293 0.11951 0.21028 1.17453 0.81395 0.75331 0.64831 0.75434 0.93934 0.83177 -0.04249 0.02201 0.21811 0.51093 0.22576 0.51353 0.21597 0.50608 0.20671 0.51727 0.25208 0.50827 0.19705 0.50776 0.24011 0.50293 0.22807 0.50227 0.25163 0.51127 0.23046 0.51112 0.23007 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 Cl O N C C C C C C C C C C C C C C C C C H H H H H H H H H H 0.000722 -0.033246 -0.046529 -0.204129 -0.009225 0.337444 0.235945 -0.018832 0.052745 -0.384690 0.366924 -0.305127 -0.244094 0.100829 -0.175374 -0.254095 -0.363020 -0.353130 -0.780453 -0.224696 -0.215463 -0.113168 0.263307 0.270508 0.287206 0.230650 0.294682 0.252129 0.269001 0.246098 0.258271 0.258811 0.00000 8.91474600e-01 4.94527008e-01 4.58129802e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2659 1.2570 1.1644 2.8408 -151.6332 -146.7089 -152.0184 1.5815 2.2460 4.0235 -1.5130 3.4113 -1.8982 1.5815 2.2460 4.0235 117.0133 53.9968 -79.6917 12.9866 63.4992 -29.9462 13.5495 21.1911 4.2112 15.6431 -12763.6961 -3322.0016 -458.4770 -17.1678 -349.0876 2.7146 457.3617 -341.2267 380.6216 -2289.4159 -2105.2279 -652.4807 38.0986 -68.4897 -15.9250 0 -2162.6826926 5.077E-9 1.436E-5 -1.1248937,2.5361864,-1.4112927,1.1758105,1.6698408,2.9913643 C01 [X(C17H10Cl3N1O1)] 0.8914746 0.494527 0.4581298 @ 0.000011224 0.000022915 -0.000007306 -0.000008673 -0.000002627 -0.000002449 0.000014759 0.000007025 0.000003424 -0.000006092 0.000018041 -0.000036004 -0.000018405 0.000003313 -0.000000831 0.000006197 0.000006702 -0.000008056 -0.000016082 0.000009461 -0.000011844 -0.000004695 0.000012770 -0.000019498 0.000009523 -0.000020497 0.000001525 0.000002715 0.000022813 0.000008582 -0.000013042 -0.000007207 0.000016392 -0.000004400 -0.000012499 0.000002660 0.000001329 -0.000055906 0.000016280 0.000009653 -0.000021542 0.000038613 0.000010584 0.000010586 -0.000009082 -0.000011587 -0.000002657 -0.000000415 0.000012140 0.000014096 -0.000009381 0.000013349 0.000006029 -0.000009039 -0.000034493 0.000042987 -0.000013396 -0.000009118 -0.000004866 0.000003455 -0.000004474 0.000006016 0.000006955 -0.000019163 0.000003267 0.000004785 -0.000013209 -0.000017681 -0.000008522 0.000010650 -0.000003772 -0.000003684 0.000003643 -0.000001182 -0.000003356 0.000008730 0.000000417 0.000015437 -0.000000084 -0.000002426 0.000007296 0.000015408 0.000003278 -0.000000024 0.000009178 -0.000010591 0.000003182 0.000029045 -0.000027123 0.000009087 -0.000003951 0.000003136 0.000003206 -0.000000658 -0.000002276 0.000002008 340.5469999999998 AuxInfo=1/0/N:19,17,18,20,21,12,16,10,14,11,22,15,7,6,13,9,8,3,2,1,5,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.1/rA:32ClClClO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;;s6;s5s6;s5;s7s9;s9;s6;s1s8;s4s7;s2s12;s13s15;s11;s11;s14;s17;s18;s3s20s21;s10;s12;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000270173 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C17H10Cl3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.5469999999998 0 1 AuxInfo=1/0/N:19,17,18,20,21,12,16,10,14,11,22,15,7,6,13,9,8,3,2,1,5,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.1/rA:32ClClClO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;;s6;s5s6;s5;s7s9;s9;s6;s1s8;s4s7;s2s12;s13s15;s11;s11;s14;s17;s18;s3s20s21;s10;s12;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1343.inp" -scrdir="/scratch/" chk=000270173-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 000270173 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 2 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 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| 0.000113 0.000035 0.070863 0.018633 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.624254e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1943.1344221660 264 604 264 89 89 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 0 340.5469999999998 AuxInfo=1/0/N:19,17,18,20,21,12,16,10,14,11,22,15,7,6,13,9,8,3,2,1,5,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.1/rA:32ClClClO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;;s6;s5s6;s5;s7s9;s9;s6;s1s8;s4s7;s2s12;s13s15;s11;s11;s14;s17;s18;s3s20s21;s10;s12;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.523053 0.000000 8.661313 12.836250 0.000000 7.638963 6.839109 9.175671 0.000000 3.006730 6.019219 6.829404 5.051956 0.000000 4.151776 4.113191 8.973446 3.704337 2.493644 0.000000 5.269592 5.323648 8.400908 2.399567 2.854934 1.447665 0.000000 2.807783 4.650019 8.193852 4.842312 1.371946 1.458597 2.464778 0.000000 4.354242 6.834422 6.130847 4.228358 1.356534 2.845513 2.470877 2.357175 0.000000 5.327869 6.546144 7.026854 2.804568 2.425630 2.451968 1.399870 2.765213 1.434277 0.000000 5.090659 8.280899 4.642905 5.181186 2.425517 4.333314 3.843679 3.698404 1.488384 2.561161 0.000000 4.640385 2.777751 10.392109 4.303474 3.771599 1.430252 2.546885 2.494958 4.270705 3.791519 5.756544 0.000000 1.806994 4.074948 9.080605 6.131954 2.420413 2.481875 3.778373 1.440537 3.665850 4.205632 4.842224 2.833540 0.000000 6.713724 5.717111 9.361494 1.264066 4.365070 2.640367 1.518388 3.912300 3.815042 2.466654 5.022928 3.149164 5.115594 0.000000 4.077351 1.817663 11.021435 5.686686 4.202879 2.437169 3.794003 2.832717 5.043918 4.884317 6.476405 1.391669 2.413670 4.537422 0.000000 2.756850 2.781986 10.455803 6.503170 3.708854 2.867209 4.312481 2.482121 4.836837 5.087659 6.125261 2.471221 1.392710 5.389733 1.421959 0.000000 6.505516 9.327948 4.102465 5.099857 3.741729 5.254405 4.418583 4.901521 2.549746 3.019340 1.421870 6.670560 6.151948 5.270283 7.561896 7.373239 0.000000 4.708366 8.806254 4.102058 6.553251 2.796937 5.155607 4.980083 4.167344 2.510738 3.835789 1.423268 6.520587 4.981577 6.287790 6.992979 6.359798 2.445415 0.000000 7.296242 5.243512 10.693656 2.417472 5.355663 3.236205 2.649722 4.630995 5.034895 3.799658 6.315395 3.156920 5.584873 1.524920 4.447282 5.537371 6.642873 7.502192 0.000000 7.402554 10.665846 2.791097 6.394319 4.889173 6.623653 5.828012 6.147197 3.840926 4.428727 2.465054 8.046455 7.301517 6.648843 8.880690 8.585956 1.410209 2.828340 8.014004 0.000000 5.873183 10.207454 2.794505 7.609946 4.203755 6.542988 6.265284 5.573556 3.813483 5.023051 2.465224 7.919596 6.338130 7.484388 8.396158 7.725158 2.830001 1.407475 8.741849 2.461494 0.000000 7.114155 11.040818 1.820751 7.521535 5.051258 7.153306 6.599793 6.405586 4.310147 5.239341 2.822158 8.573188 7.359991 7.617959 9.227142 8.718797 2.426456 2.425048 8.945598 1.408159 1.410112 0.000000 6.378577 7.449413 6.819866 2.439350 3.415820 3.431288 2.135337 3.857723 2.208608 1.092528 2.817436 4.672787 5.298152 2.584031 5.860919 6.156569 2.723404 4.224192 3.988420 4.075776 5.205116 5.123683 0.000000 5.728873 2.887884 11.079470 3.968634 4.680575 2.200696 2.824847 3.492257 4.964662 4.204515 6.443576 1.089914 3.922441 2.861631 2.148491 3.446634 7.197754 7.346413 2.512836 8.601289 8.724712 9.260657 4.908437 0.000000 2.891782 2.908500 11.178121 7.580766 4.588182 3.959573 5.404966 3.474611 5.800939 6.151051 7.010063 3.454177 2.169071 6.460848 2.192612 1.092505 8.309643 7.089153 6.525187 9.467497 8.407290 9.490548 7.227762 4.335881 0.000000 7.071346 9.232332 4.942829 4.260451 4.135820 5.133194 4.054916 5.089738 2.801448 2.711567 2.196724 6.492371 6.451334 4.626835 7.536540 7.553996 1.094199 3.448945 6.023378 2.151754 3.923822 3.407362 2.054855 6.864406 8.557080 0.000000 3.709276 8.215959 4.973654 6.909253 2.404810 4.894737 5.031812 3.687342 2.685263 4.115078 2.165923 6.159165 4.234242 6.460246 6.429284 5.626879 3.428633 1.093656 7.561190 3.921811 2.179334 3.425194 4.736202 7.084951 6.254187 4.346657 0.000000 6.769841 4.731650 10.773628 3.310263 5.116159 2.998011 2.787954 4.285874 5.002558 3.970491 6.333227 2.800834 5.084563 2.206575 3.932535 4.968457 6.834272 7.391145 1.101488 8.201867 8.671869 9.008698 4.354920 2.331236 5.906628 6.354524 7.329465 0.000000 8.266016 6.236952 11.001127 2.570968 6.174385 4.242743 3.456044 5.583013 5.690786 4.380008 6.839022 4.249703 6.597709 2.139056 5.519797 6.596219 6.979797 8.087747 1.102755 8.290809 9.246594 9.315837 4.322758 3.587035 7.578489 6.254512 8.250487 1.804338 0.000000 7.636788 4.825489 11.504109 2.899861 5.930869 3.598830 3.254150 5.054635 5.723236 4.516312 7.060639 3.143069 5.856160 2.172031 4.340372 5.594135 7.425191 8.229026 1.107272 8.812659 9.501995 9.739870 4.755591 2.212651 6.517756 6.797763 8.233280 1.795177 1.771574 0.000000 8.469515 11.497520 2.920062 6.671630 5.870095 7.412661 6.473162 7.074126 4.728578 5.086899 3.457815 8.817610 8.287621 7.101757 9.739440 9.537263 2.181575 3.921738 8.470496 1.093444 3.449334 2.176905 4.528501 9.281809 10.451355 2.480789 5.015233 8.752922 8.630984 9.272119 0.000000 5.990643 10.738791 2.924640 8.636676 4.843611 7.286068 7.159163 6.179167 4.690027 5.983874 3.458653 8.613503 6.744859 8.444147 8.949513 8.135223 3.923589 2.180127 9.659053 3.449048 1.093627 2.178574 6.247077 9.484191 8.705328 5.017305 2.525928 9.519652 10.203022 10.406073 4.347401 0.000000 C17H10Cl3NO 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 0 340.5469999999998 AuxInfo=1/0/N:19,17,18,20,21,12,16,10,14,11,22,15,7,6,13,9,8,3,2,1,5,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.1/rA:32ClClClO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;;s6;s5s6;s5;s7s9;s9;s6;s1s8;s4s7;s2s12;s13s15;s11;s11;s14;s17;s18;s3s20s21;s10;s12;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3747443 0.1020148 0.0807087 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= 13530 NPrTT= 67650 LenC2= 10981 LenP2D= 34205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.91D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 237 237 237 237 237 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2162.34012577075 -2161.76792767629 0.572198094456 -2161.41200589900 0.355921777293 -2162.50896096740 -1.096955068402 -2162.64614102690 -0.137180059495 -2162.65766587068 -0.011524843781 -2162.68013158288 -0.022465712204 -2162.68170309978 -0.001571516893 -2162.68203090461 -0.000327804830 -2162.68239838171 -0.000367477105 -2162.68241692064 -0.000018538930 -2162.68242102176 -0.000004101118 -2162.68264493002 -0.000223908264 -2162.68264522726 -0.000000297241 -2162.68264492177 0.000000305490 -2162.68264562786 -0.000000706085 -2162.68264565677 -0.000000028906 -2162.68264565821 -0.000000001446 -2162.68264565850 -0.000000000289 -2162.68264565850 0.000000000004 -2162.68264565849 0.000000000010 -2162.68264566 21 2.154979705722e+03 -8.985316481033e+03 2.724519707486e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353668. IVT= 231298 IEndB= 231298 NGot= 939524096 MDV= 327475109 LenX= 327475109 LenY= 327404972 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= 34980 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621132191. 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= 34980 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= 1.57D-14 1.01D-09 XBig12= 1.35D+03 2.08D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.57D-14 1.01D-09 XBig12= 2.11D+02 2.38D+00. 96 vectors produced by pass 2 Test12= 1.57D-14 1.01D-09 XBig12= 1.39D+00 1.78D-01. 96 vectors produced by pass 3 Test12= 1.57D-14 1.01D-09 XBig12= 2.27D-03 6.40D-03. 87 vectors produced by pass 4 Test12= 1.57D-14 1.01D-09 XBig12= 5.17D-07 4.61D-05. 23 vectors produced by pass 5 Test12= 1.57D-14 1.01D-09 XBig12= 6.43D-11 5.48D-07. 2 vectors produced by pass 6 Test12= 1.57D-14 1.01D-09 XBig12= 1.23D-14 6.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 496 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 442.493 -5.742 252.233 0.593 -5.895 88.680 823.741 -39.742 550.856 1.713 -29.991 140.083 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2994.400S 2018-03-17T10:16:25.000+01:00 -100.72738 -100.71971 -100.71144 -18.78056 -14.02493 -10.02043 -9.99878 -9.99497 -9.98251 -9.98003 -9.97881 -9.96726 -9.96207 -9.95275 -9.94759 -9.94495 -9.93930 -9.93336 -9.93265 -9.93048 -9.92417 -9.92228 -9.20635 -9.19853 -9.19044 -7.03223 -7.02466 -7.01838 -7.01789 -7.01616 -7.01073 -7.00964 -7.00260 -7.00205 -0.97695 -0.90348 -0.84206 -0.82106 -0.81018 -0.78756 -0.77536 -0.75574 -0.72333 -0.70345 -0.69856 -0.69737 -0.67473 -0.62428 -0.60858 -0.58433 -0.56993 -0.55559 -0.52680 -0.50343 -0.49196 -0.48046 -0.46432 -0.44524 -0.43722 -0.42932 -0.42763 -0.42155 -0.41808 -0.40771 -0.40671 -0.39965 -0.39674 -0.38800 -0.37493 -0.37409 -0.36153 -0.35730 -0.35335 -0.34282 -0.33707 -0.32984 -0.32819 -0.31338 -0.29330 -0.29186 -0.28185 -0.28119 -0.27628 -0.26023 -0.25036 -0.23970 -0.23238 -0.22682 -0.21945 -0.13600 -0.09639 -0.08717 -0.06024 -0.05347 -0.05017 -0.02385 -0.02110 -0.01077 0.01471 0.06713 0.07777 0.08038 0.09947 0.10488 0.10668 0.11470 0.11824 0.12824 0.13872 0.14567 0.15040 0.15651 0.15926 0.16515 0.17811 0.18777 0.19606 0.20375 0.20741 0.21273 0.21859 0.22987 0.23878 0.24404 0.24914 0.25550 0.25647 0.26115 0.27499 0.28060 0.28636 0.29006 0.29421 0.30559 0.30640 0.31655 0.32138 0.32640 0.32782 0.33085 0.33640 0.34221 0.34939 0.35201 0.35366 0.36727 0.36945 0.37297 0.38035 0.38748 0.39208 0.39908 0.39965 0.40468 0.41042 0.41966 0.43074 0.43538 0.44486 0.45301 0.46223 0.46988 0.47393 0.48497 0.48943 0.50093 0.50686 0.51564 0.53163 0.53390 0.55628 0.57740 0.58256 0.58290 0.59664 0.60847 0.61671 0.62210 0.63093 0.63985 0.65076 0.66135 0.66976 0.68192 0.69069 0.69135 0.70738 0.71298 0.71957 0.73980 0.76202 0.77298 0.78993 0.79944 0.80745 0.81261 0.84836 0.86946 0.87775 0.89496 0.91905 0.92564 0.94995 0.95728 0.97798 0.98302 0.99513 1.00914 1.01863 1.02503 1.04063 1.07230 1.08088 1.08735 1.11735 1.12695 1.14554 1.17120 1.18681 1.20229 1.21471 1.23383 1.27553 1.30492 1.31747 1.41125 1.43087 1.47125 1.48974 1.62013 5.85018 5.86550 5.86654 5.88319 5.88820 5.89849 5.89966 5.90189 5.91097 8.78171 8.80769 8.86506 22.22307 22.37652 22.45348 22.49481 22.51009 22.53469 22.55302 22.58221 22.59165 22.61130 22.66037 22.67997 22.68638 22.70521 22.74619 22.75537 22.77440 31.54596 41.50752 217.67986 217.71011 217.77884 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 Cl O N C C C C C C C C C C C C C C C C C H H H H H H H H H H 0.000722 -0.033212 -0.046556 -0.204162 -0.009244 0.337578 0.236026 -0.018644 0.052790 -0.384826 0.366964 -0.305237 -0.244040 0.100831 -0.175424 -0.254167 -0.362964 -0.353208 -0.780463 -0.224705 -0.215506 -0.113141 0.263298 0.270498 0.287214 0.230596 0.294685 0.252107 0.269002 0.246102 0.258274 0.258813 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl O N C C C C C C C C C C C C C C C C C 0.000722 -0.033212 -0.046556 -0.204162 -0.009244 0.337578 0.236026 -0.018644 0.052790 -0.121528 0.366964 -0.034739 -0.244040 0.100831 -0.175424 0.033046 -0.132368 -0.058523 -0.013252 0.033569 0.043307 -0.113141 0.00000 9.16214047e-01 3.90608032e-01 5.07731103e-01 4.42493298e+02 -5.74162021e+00 2.52233099e+02 5.92692061e-01 -5.89526448e+00 8.86804122e+01 -5.0085 -2.9584 -0.0022 -0.0018 -0.0009 1.3385 21.9298 24.4530 48.5668 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 21.8975 24.4384 48.5639 54.9097 61.3928 98.6418 129.9529 146.1724 165.1730 166.5713 186.9565 191.8383 209.8775 222.6163 267.3777 274.0601 313.8793 336.3759 361.8318 389.5451 401.7645 406.9318 435.4204 445.6162 473.1043 491.7623 522.0319 545.4315 561.3944 568.6300 624.7450 628.0810 663.2848 677.3103 681.7591 730.3682 746.8686 778.4052 792.0094 826.9673 831.9582 852.9221 863.7689 870.0594 871.2119 925.2521 958.8741 976.2157 996.1547 998.7837 1009.3375 1020.2960 1064.0443 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