Gaussian 09 GINC-KIMIK2031 CBGUSER 000076168 EM64L-G09RevD.01 9-Jun-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 307.0899999999998 0 1 AuxInfo=1/0/N:14,20,21,18,19,16,13,12,9,15,10,6,17,7,11,8,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1/rA:33ClClO1NN2C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4s6;s5s6;s5;s8;s3s4s9;s6;s7;s4;s1s12;s13s15;s2s10;s10;s17;s18;s19s20;s9;s9;s12;s13;s14;s14;s14;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21035.inp" -scrdir="/scratch/" chk=000076168.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000076168 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 16 14 14 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 1 1 34.9688527 34.9688527 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 4 4 5 5 6 6 6 7 8 9 9 9 10 10 12 12 13 13 14 14 14 15 16 17 18 18 19 19 20 20 21 15 17 11 7 11 14 8 9 7 8 12 13 10 11 22 23 17 18 15 24 16 25 26 27 28 16 29 19 20 30 21 31 21 32 33 1.7203 1.7269 1.2339 1.4377 1.3998 1.4629 1.2902 1.4476 1.4105 1.4933 1.4068 1.4091 1.4916 1.5079 1.0955 1.0956 1.3911 1.3917 1.3914 1.0853 1.3972 1.0872 1.0945 1.0943 1.0942 1.3879 1.0871 1.3949 1.3949 1.0868 1.3949 1.087 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 7 7 11 8 7 7 8 4 4 6 5 5 6 5 5 5 11 11 22 8 8 17 3 3 4 6 6 15 7 7 16 4 4 4 26 26 27 1 1 12 13 13 15 2 2 10 10 10 20 17 17 21 18 18 21 19 19 20 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 14 14 9 8 12 12 6 13 13 6 10 10 11 22 23 22 23 23 17 18 18 4 9 9 15 24 24 16 25 25 26 27 28 27 28 28 12 16 16 15 29 29 10 19 19 20 30 30 21 31 31 21 32 32 20 33 33 123.9458 118.0415 117.9456 117.7057 122.5566 120.4709 116.8992 123.1189 119.3485 117.5293 124.0297 117.0514 118.9145 106.6014 114.0133 109.0484 112.1729 108.5591 106.3297 121.6901 117.8043 120.5056 124.3303 119.3522 116.2677 120.5944 121.2477 118.1578 121.5806 121.3353 117.0446 110.2777 109.0623 110.9656 110.7534 107.8512 107.9034 120.2064 120.1396 119.6514 120.0765 119.0698 120.8493 121.7195 118.532 119.7485 119.7417 121.1365 119.1159 120.0067 120.9159 119.0774 120.0044 120.0042 119.9911 119.9932 120.0129 119.9939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 11 11 14 14 7 7 14 14 7 7 7 11 11 11 9 9 8 8 8 8 8 12 12 7 7 12 12 7 7 8 8 4 4 6 6 5 5 6 6 5 5 22 22 23 23 8 8 18 18 8 8 17 17 6 6 24 24 7 7 25 25 1 1 12 12 2 2 10 10 10 10 30 30 17 17 31 31 18 18 32 32 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 7 11 11 11 11 14 14 14 14 14 14 8 8 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 11 11 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 13 6 13 3 9 3 9 26 27 28 26 27 28 6 10 11 22 23 4 13 4 13 5 10 5 10 15 24 15 24 16 25 16 25 17 18 17 18 3 4 3 4 3 4 2 19 2 19 20 30 20 30 1 16 1 16 15 29 15 29 13 29 13 29 21 31 21 31 21 32 21 32 20 33 20 33 19 33 19 33 31.5355 -149.1448 -151.5124 27.8073 -174.6726 7.9196 8.3726 -169.0352 41.8977 -79.9284 161.3397 -140.9643 97.2096 -21.5223 0.7473 -178.483 73.9479 -50.3819 -169.0318 6.2715 -173.0597 -176.9387 3.7301 -46.6506 132.5662 136.4518 -44.3314 -2.3158 177.7924 174.6504 -5.2415 177.8677 0.2236 -2.7749 179.581 89.2766 -90.734 -89.9946 89.9948 104.6356 -77.8202 -129.9093 47.6349 -12.7091 164.8351 -0.0505 -179.9976 179.9604 0.0133 -179.9997 0.8906 -0.0102 -179.1199 -179.6367 -0.222 0.2584 179.6731 0.3336 -178.9102 178.0743 -1.1695 -179.3776 -0.1475 1.2073 -179.5626 -179.9575 0.0308 -0.0087 179.9796 0.0025 -179.7988 179.1303 -0.671 0.0012 179.9545 -179.9874 -0.034 0.0019 -179.9514 179.8032 -0.1501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 63310 LenC2= 11084 LenP2D= 35366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.01D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00460 0.00694 0.01062 0.01326 0.01535 0.01645 0.01775 0.01831 0.01874 0.02012 0.02056 0.02069 0.02122 0.02154 0.02156 0.02157 0.02158 0.02180 0.02182 0.02187 0.02203 0.02225 0.02277 0.02587 0.02997 0.03490 0.07313 0.07453 0.07752 0.08101 0.11135 0.12025 0.15193 0.15623 0.15968 0.15999 0.15999 0.16000 0.16001 0.16012 0.16037 0.16138 0.18169 0.19972 0.21552 0.21986 0.22455 0.22696 0.23704 0.24065 0.24395 0.24636 0.24754 0.24999 0.25066 0.25138 0.25664 0.27467 0.28198 0.30619 0.32660 0.33274 0.34067 0.34177 0.34248 0.34303 0.34339 0.34475 0.35152 0.35157 0.35174 0.35197 0.35270 0.35356 0.35375 0.36417 0.36619 0.38623 0.40450 0.41254 0.42386 0.43270 0.43995 0.44132 0.45478 0.45940 0.46282 0.46538 0.47181 0.48418 0.50333 0.67242 0.88777 RFO step: Lambda=-4.73625394D-07. 1 2 3 0.00177613 0.00000331 0.00000000 0.00000315 0.00000042 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.44187 3.45891 2.38258 2.70406 2.66650 2.80288 2.48824 2.79946 2.70815 2.82294 2.68682 2.68749 2.83607 2.90140 2.10183 2.07713 2.67824 2.68848 2.64600 2.06702 2.65715 2.06688 2.08134 2.09049 2.08003 2.66389 2.06667 2.66153 2.66233 2.06798 2.66960 2.06671 2.67246 2.06878 2.06935 2.16461 2.07379 2.03623 2.05932 2.13929 2.07860 2.06529 2.13771 2.06656 2.07662 2.17289 2.02768 2.07994 1.93131 1.95247 1.89695 1.90252 1.86847 1.91015 2.17464 2.06480 2.04345 2.12385 2.14677 2.01252 2.10014 2.08325 2.09971 2.12097 2.08730 2.07485 1.91022 1.95614 1.87927 1.91510 1.92366 1.87897 2.08451 2.08015 2.11850 2.07117 2.10573 2.10627 2.11058 2.03632 2.13481 2.12188 2.04974 2.11152 2.08196 2.09177 2.10936 2.09148 2.09306 2.09864 2.09241 2.08570 2.10501 0.82245 -2.39270 -2.46419 0.60385 3.02378 -0.12756 0.02437 -3.12697 0.68349 -1.44533 2.77461 -2.59256 1.56181 -0.50144 0.01597 3.07814 1.24808 -0.87701 -2.98811 -0.04835 -3.11598 3.09185 0.02422 -0.73422 2.48900 2.40875 -0.65122 -0.00502 -3.13258 3.13525 0.00768 -3.09505 0.05907 -0.02438 3.12973 2.34115 -0.77366 -0.87539 2.29298 1.94507 -1.18663 -2.18391 0.96758 -0.11935 3.03214 -0.05718 -3.13845 3.05793 -0.02334 -3.14103 0.00994 0.02531 -3.10690 3.13343 -0.01518 -0.02232 3.11225 0.00469 -3.13072 3.13386 -0.00156 -3.13322 0.00220 0.01538 -3.13239 -3.08083 0.04609 0.00285 3.12978 -0.00697 3.13610 3.12491 -0.01520 0.01654 -3.13756 -3.11023 0.01885 -0.01453 3.13971 3.12558 -0.00336 0.00004 0.00004 0.00003 -0.00014 0.00009 0.00009 -0.00003 0.00002 0.00009 -0.00004 0.00002 0.00003 0.00005 -0.00001 -0.00002 -0.00002 0.00007 -0.00002 -0.00009 -0.00001 -0.00006 0.00000 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00005 0.00000 -0.00005 -0.00002 -0.00005 -0.00001 0.00000 0.00003 0.00009 -0.00012 -0.00003 -0.00003 -0.00003 0.00006 0.00002 0.00002 -0.00004 0.00006 0.00002 -0.00008 0.00005 0.00000 -0.00001 -0.00007 0.00000 0.00004 -0.00002 0.00007 -0.00005 -0.00004 0.00006 -0.00003 0.00002 -0.00004 0.00001 0.00003 -0.00004 0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00002 -0.00002 -0.00003 0.00005 0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00005 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 0.00002 0.00002 -0.00002 0.00004 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00009 0.00007 0.00006 -0.00008 0.00004 0.00004 0.00000 0.00001 0.00004 -0.00003 -0.00001 0.00002 -0.00003 0.00004 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00003 0.00000 0.00000 0.00002 0.00003 -0.00004 -0.00011 0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00012 0.00004 -0.00020 0.00005 -0.00005 0.00002 -0.00015 0.00000 0.00013 -0.00007 0.00008 -0.00002 -0.00001 0.00007 -0.00006 0.00002 -0.00008 0.00005 0.00002 -0.00005 0.00003 -0.00004 0.00003 -0.00004 -0.00002 0.00007 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00009 0.00003 0.00005 -0.00001 -0.00006 0.00007 -0.00005 -0.00003 0.00008 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00001 -0.00023 0.00003 -0.00019 -0.00043 0.00021 -0.00047 0.00017 -0.00037 -0.00034 -0.00032 -0.00033 -0.00030 -0.00029 -0.00001 -0.00052 -0.00001 0.00018 0.00003 -0.00030 -0.00008 -0.00021 0.00001 0.00025 0.00076 0.00016 0.00068 -0.00001 0.00001 0.00008 0.00010 0.00023 0.00017 0.00002 -0.00004 0.00040 0.00065 -0.00007 0.00019 0.00044 -0.00021 0.00031 -0.00033 0.00039 -0.00025 -0.00006 0.00025 -0.00031 0.00000 -0.00001 -0.00019 0.00023 0.00004 -0.00009 -0.00002 -0.00011 -0.00004 -0.00004 0.00000 0.00002 0.00007 0.00011 0.00006 0.00005 0.00000 0.00012 0.00008 -0.00018 -0.00023 -0.00028 -0.00017 -0.00009 0.00002 0.00013 -0.00003 0.00018 0.00002 0.00009 0.00025 -0.00001 0.00015 -0.00004 -0.00006 0.00007 -0.00032 0.00016 0.00023 -0.00001 -0.00006 0.00021 -0.00006 0.00004 0.00009 0.00010 0.00008 -0.00001 -0.00005 0.00018 0.00007 -0.00013 -0.00002 -0.00012 0.00001 -0.00008 0.00000 -0.00003 -0.00002 0.00000 0.00004 -0.00012 0.00000 -0.00013 -0.00003 -0.00004 -0.00002 0.00001 0.00019 0.00033 -0.00057 0.00003 -0.00008 -0.00010 0.00019 0.00012 0.00003 -0.00012 0.00022 0.00015 -0.00035 0.00027 0.00001 0.00004 -0.00064 -0.00003 0.00036 -0.00010 0.00027 -0.00015 -0.00023 0.00027 -0.00004 0.00015 -0.00021 0.00006 0.00012 -0.00019 0.00007 -0.00018 -0.00017 0.00020 0.00010 0.00012 -0.00005 0.00001 0.00004 -0.00005 0.00001 0.00006 -0.00007 0.00003 0.00003 0.00002 0.00010 -0.00031 0.00020 -0.00001 -0.00025 0.00026 -0.00002 0.00014 -0.00013 0.00006 0.00008 -0.00014 -0.00009 0.00040 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-0.00030 -0.00006 -0.00030 -0.00078 0.00097 0.00049 0.00081 -0.00005 0.00026 -0.00059 -0.00033 -0.00029 0.00016 0.00020 -0.00054 -0.00058 0.00032 0.00028 3.44192 3.45892 2.38271 2.70366 2.66671 2.80315 2.48823 2.79941 2.70840 2.82284 2.68685 2.68759 2.83614 2.90152 2.10183 2.07707 2.67844 2.68854 2.64586 2.06703 2.65703 2.06688 2.08127 2.09049 2.08001 2.66388 2.06667 2.66156 2.66219 2.06800 2.66944 2.06669 2.67245 2.06876 2.06936 2.16482 2.07415 2.03561 2.05924 2.13924 2.07849 2.06546 2.13783 2.06658 2.07649 2.17324 2.02787 2.07940 1.93163 1.95243 1.89701 1.90173 1.86845 1.91064 2.17447 2.06515 2.04328 2.12361 2.14711 2.01243 2.10032 2.08296 2.09982 2.12111 2.08707 2.07494 1.91000 1.95600 1.87943 1.91518 1.92385 1.87891 2.08452 2.08020 2.11845 2.07117 2.10582 2.10619 2.11052 2.03638 2.13488 2.12198 2.04938 2.11179 2.08190 2.09149 2.10970 2.09147 2.09320 2.09852 2.09250 2.08575 2.10487 0.82235 -2.39253 -2.46476 0.60355 3.02297 -0.12761 0.02396 -3.12662 0.67835 -1.45032 2.76967 -2.59808 1.55644 -0.50676 0.01576 3.07770 1.24793 -0.87634 -2.98808 -0.04865 -3.11656 3.09179 0.02387 -0.73365 2.48978 2.40909 -0.65066 -0.00495 -3.13242 3.13554 0.00806 -3.09501 0.05930 -0.02407 3.13024 2.34059 -0.77469 -0.87614 2.29177 1.94609 -1.18638 -2.18326 0.96744 -0.11856 3.03215 -0.05702 -3.13961 3.05856 -0.02404 -3.14081 0.01069 0.02512 -3.10658 3.13332 -0.01493 -0.02253 3.11241 0.00471 -3.13094 3.13366 -0.00199 -3.13314 0.00251 0.01509 -3.13245 -3.08114 0.04531 0.00382 3.13027 -0.00616 3.13605 3.12518 -0.01580 0.01622 -3.13785 -3.11007 0.01905 -0.01507 3.13913 3.12590 -0.00308 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000032 0.009171 0.001776 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.062545e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 4 4 5 5 6 6 6 7 8 9 9 9 10 10 12 12 13 13 14 14 14 15 16 17 18 18 19 19 20 20 21 15 17 11 7 11 14 8 9 7 8 12 13 10 11 22 23 17 18 15 24 16 25 26 27 28 16 29 19 20 30 21 31 21 32 33 1.8214 1.8304 1.2608 1.4309 1.4111 1.4832 1.3167 1.4814 1.4331 1.4938 1.4218 1.4222 1.5008 1.5354 1.1122 1.0992 1.4173 1.4227 1.4002 1.0938 1.4061 1.0937 1.1014 1.1062 1.1007 1.4097 1.0936 1.4084 1.4088 1.0943 1.4127 1.0937 1.4142 1.0948 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 7 7 11 8 7 7 8 4 4 6 5 5 6 5 5 5 11 11 22 8 8 17 3 3 4 6 6 15 7 7 16 4 4 4 26 26 27 1 1 12 13 13 15 2 2 10 10 10 20 17 17 21 18 18 21 19 19 20 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 14 14 9 8 12 12 6 13 13 6 10 10 11 22 23 22 23 23 17 18 18 4 9 9 15 24 24 16 25 25 26 27 28 27 28 28 12 16 16 15 29 29 10 19 19 20 30 30 21 31 31 21 32 32 20 33 33 124.0233 118.8193 116.6675 117.9905 122.5725 119.0953 118.3321 122.4818 118.405 118.9817 124.4975 116.1775 119.1719 110.6559 111.8683 108.6871 109.0065 107.0554 109.4436 124.5977 118.3044 117.0812 121.6878 123.0009 115.3089 120.3293 119.3613 120.3045 121.5228 119.5935 118.88 109.4475 112.0787 107.6741 109.7272 110.2175 107.657 119.4337 119.184 121.3811 118.6692 120.6495 120.6803 120.9271 116.6725 122.3158 121.5748 117.4417 120.9814 119.2874 119.8498 120.8574 119.8331 119.9237 120.2432 119.8865 119.5016 120.608 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 D79 D80 11 11 14 14 7 7 14 14 7 7 7 11 11 11 9 9 8 8 8 8 8 12 12 7 7 12 12 7 7 8 8 4 4 6 6 5 5 6 6 5 5 22 22 23 23 8 8 18 18 8 8 17 17 6 6 24 24 7 7 25 25 1 1 12 12 2 2 10 10 10 10 30 30 17 17 31 31 18 18 32 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 7 7 11 11 11 11 14 14 14 14 14 14 8 8 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 11 11 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 13 6 13 3 9 3 9 26 27 28 26 27 28 6 10 11 22 23 4 13 4 13 5 10 5 10 15 24 15 24 16 25 16 25 17 18 17 18 3 4 3 4 3 4 2 19 2 19 20 30 20 30 1 16 1 16 15 29 15 29 13 29 13 29 21 31 21 31 21 32 21 32 20 33 20 33 19 33 19 47.1229 -137.0915 -141.1874 34.5982 173.2499 -7.3088 1.3965 -179.1622 39.1613 -82.8113 158.9735 -148.5425 89.4849 -28.7303 0.9149 176.3647 71.5099 -50.2488 -171.2062 -2.7705 -178.5328 177.1502 1.3879 -42.0677 142.6093 138.0111 -37.3119 -0.2874 -179.4838 179.6366 0.4403 -177.333 3.3842 -1.3968 179.3205 134.1381 -44.3277 -50.1563 131.3779 111.4443 -67.9888 -125.1287 55.4381 -6.8381 173.7287 -3.2763 -179.8201 175.2065 -1.3373 -179.968 0.5694 1.4504 -178.0122 179.5324 -0.87 -1.2789 178.3187 0.2689 -179.377 179.5567 -0.0892 -179.52 0.1258 0.8814 -179.4728 -176.5188 2.6407 0.1635 179.323 -0.3993 179.6852 179.0444 -0.871 0.9479 -179.769 -178.2029 1.0802 -0.8327 179.8922 179.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.0899999999998 AuxInfo=1/0/N:14,20,21,18,19,16,13,12,9,15,10,6,17,7,11,8,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1/rA:33ClClO1NN2C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4s6;s5s6;s5;s8;s3s4s9;s6;s7;s4;s1s12;s13s15;s2s10;s10;s17;s18;s19s20;s9;s9;s12;s13;s14;s14;s14;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.878049 0.000000 8.096917 4.618704 0.000000 5.987156 3.985701 2.330238 0.000000 6.258358 3.581316 3.196484 3.036837 0.000000 4.014370 3.724011 4.255744 2.504488 2.459893 0.000000 4.550862 4.056157 3.644459 1.437734 3.107787 1.410465 0.000000 5.164342 3.089096 3.963577 3.003144 1.290184 1.493340 2.546844 0.000000 6.537574 4.546067 2.370703 2.470162 1.447635 2.799334 2.879795 2.344554 0.000000 5.427654 2.728307 5.139206 4.278679 2.374815 2.570753 3.749640 1.491569 3.713371 0.000000 6.879444 4.162943 1.233850 1.399821 2.369993 3.057124 2.504846 2.936354 1.507927 4.256163 0.000000 2.702529 4.598764 5.643902 3.781630 3.576975 1.406804 2.445595 2.471860 4.006877 3.010549 4.429119 0.000000 3.998200 5.083043 4.756385 2.457353 4.480536 2.410865 1.409114 3.805076 4.157320 4.854450 3.711379 2.776554 0.000000 6.782114 4.556101 2.799629 1.462857 4.410805 3.759117 2.486866 4.353129 3.808805 5.481696 2.453309 4.901477 2.881057 0.000000 1.720254 5.540969 6.399041 4.267284 4.812661 2.430536 2.830683 3.764515 4.989053 4.329573 5.192152 1.391381 2.412872 5.105238 0.000000 2.698723 5.740442 6.027774 3.750361 5.176669 2.794011 2.449449 4.281827 5.052325 5.093923 4.902958 2.402680 1.397178 4.263156 1.387889 0.000000 6.198538 1.726942 5.422787 4.662961 3.252417 3.432054 4.326935 2.517934 4.556519 1.391109 4.729202 3.951023 5.379080 5.604759 5.103834 5.712235 0.000000 5.368667 4.018874 6.281583 5.436840 3.211067 3.379210 4.734552 2.469404 4.519201 1.391654 5.358548 3.330868 5.711115 6.720593 4.638931 5.678194 2.416059 0.000000 6.840876 2.688754 6.750577 6.044907 4.499543 4.671479 5.642237 3.790826 5.870923 2.409711 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3.797493 5.031639 4.378444 5.217565 1.400205 2.422019 5.092295 0.000000 2.794356 4.724427 5.994479 3.753556 5.228861 2.852385 2.467935 4.345233 5.072080 5.213171 4.897674 2.450182 1.406105 4.287807 1.409669 0.000000 5.560625 1.830377 6.199250 4.875390 3.606759 3.211791 4.318561 2.583887 4.905883 1.417266 5.251419 3.408089 5.277108 5.782225 4.573942 5.401108 0.000000 6.299920 4.131313 6.235394 5.483252 2.905937 3.722985 5.021984 2.510209 4.320926 1.422681 5.305479 3.987592 6.180261 6.750179 5.373033 6.342589 2.422505 0.000000 6.313318 2.765568 7.491860 6.273920 4.784033 4.561599 5.712685 3.875361 6.172240 2.475174 6.597267 4.539696 6.607242 7.134004 5.641118 6.593638 1.408423 2.819050 0.000000 6.975415 4.633553 7.521040 6.759840 4.271938 4.934767 6.263959 3.821890 5.711317 2.471407 6.639136 4.989330 7.353154 7.945029 6.308881 7.389033 2.806430 1.408846 2.446764 0.000000 6.975534 4.092605 8.079158 7.097879 5.050894 5.274872 6.553863 4.356813 6.510296 2.857359 7.198948 5.217075 7.535859 8.113606 6.421164 7.495609 2.434341 2.442777 1.412692 1.414205 0.000000 6.036761 5.600371 3.190951 2.732238 2.158496 2.695310 2.703772 2.683457 1.112242 4.098831 2.169495 3.693238 3.723525 4.134625 4.463702 4.500668 5.261696 4.632411 6.541958 6.039674 6.869045 0.000000 7.691054 6.184253 2.547553 3.384174 2.108596 3.935567 3.950729 3.292252 1.099169 4.494955 2.134347 5.129665 5.166142 4.594476 6.081697 6.120753 5.702977 4.792914 6.879610 6.136690 7.064571 1.805317 0.000000 2.918777 3.666974 6.476726 4.681223 3.855026 2.177852 3.451569 2.691478 4.587198 2.695648 5.236170 1.093819 3.907374 5.844834 2.168562 3.439158 3.084713 3.396396 3.979016 4.222126 4.465139 4.236285 5.530090 0.000000 4.952761 5.259602 4.678992 2.661608 5.233495 3.452306 2.180625 4.741559 4.648089 5.930226 3.889908 3.907406 1.093744 2.625804 3.410506 2.158463 6.203165 7.155559 7.545693 8.351754 8.521579 4.275719 5.586077 5.001051 0.000000 6.522106 4.215300 3.735605 2.121513 4.861014 3.796727 2.661072 4.500959 4.573287 5.484425 3.327040 4.753302 2.843635 1.101396 4.843308 4.038161 5.484702 6.824509 6.776559 7.909105 7.890197 4.828128 5.422676 5.697010 2.600530 0.000000 7.100928 5.761562 3.164105 2.158054 5.172728 4.391761 3.000485 5.139672 4.362142 6.417645 3.005051 5.409336 3.008213 1.106239 5.388511 4.365948 6.749321 7.620644 8.121126 8.864281 9.086121 4.448538 5.034177 6.434437 2.347664 1.805372 0.000000 7.857029 5.181884 2.330581 2.098287 4.580341 4.458424 3.378177 4.720223 4.031393 5.833806 2.525180 5.711994 3.992955 1.100704 6.069748 5.355036 6.104424 6.996489 7.402710 8.160082 8.341133 4.552355 4.578820 6.586431 3.716142 1.806249 1.781566 0.000000 2.928766 5.586503 6.836068 4.627224 6.306566 3.946013 3.459009 5.438701 6.065493 6.272419 5.809610 3.440203 2.177390 4.936891 2.180932 1.093635 6.379537 7.391651 7.513528 8.395351 8.446234 5.437826 7.087284 4.340601 2.491933 4.622741 4.829613 6.033212 0.000000 6.630152 4.987188 6.008703 5.519153 2.639631 3.914857 5.140613 2.661758 3.899496 2.157899 5.115903 4.279257 6.337194 6.886232 5.653318 6.567144 3.406083 1.094326 3.913034 2.183951 3.441833 4.157904 4.192257 3.763807 7.280087 7.124959 7.675463 7.110274 7.621689 0.000000 6.655808 2.858781 8.172590 6.857644 5.713171 5.263245 6.296523 4.752961 7.052823 3.457290 7.316382 5.167866 7.065473 7.546851 6.103219 6.996837 2.170959 3.912433 1.093654 3.443736 2.185553 7.431208 7.801608 4.671135 7.953715 7.048244 8.543163 7.811123 7.834926 5.006183 0.000000 7.738835 5.727824 8.233625 7.645039 4.949686 5.836871 7.175879 4.683139 6.335625 3.458142 7.395367 5.860220 8.278544 8.882305 7.172651 8.293375 3.901145 2.173040 3.440558 1.094751 2.181290 6.640883 6.620273 5.034890 9.283073 8.912339 9.779540 9.066355 9.293688 2.518336 4.353177 0.000000 7.735547 4.936630 9.127335 8.171554 6.119320 6.343178 7.621526 5.451822 7.585787 3.952377 8.275913 6.201225 8.563864 9.148267 7.345102 8.459122 3.425394 3.439265 2.172199 2.185435 1.095054 7.948372 8.103695 5.393317 9.551678 8.880358 10.134161 9.354236 9.372206 4.355347 2.512990 2.523162 0.000000 0.2848672 0.2433812 0.1663108 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= 242 243 243 243 243 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 12561 NPrTT= 63310 LenC2= 11013 LenP2D= 35056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.81D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 243 243 243 243 243 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1720.12953896709 -1719.99651093431 0.133028032777 -1720.28713141212 -0.290620477808 -1720.37463608357 -0.087504671446 -1720.48788793231 -0.113251848739 -1720.49279755613 -0.004909623823 -1720.49470989612 -0.001912339985 -1720.49487444240 -0.000164546281 -1720.49488811912 -0.000013676727 -1720.49505782142 -0.000169702294 -1720.49505753769 0.000000283731 -1720.49505818306 -0.000000645372 -1720.49505850502 -0.000000321959 -1720.49505855937 -0.000000054350 -1720.49505856311 -0.000000003740 -1720.49505856336 -0.000000000255 -1720.49505856337 -0.000000000011 -1720.49505856346 -0.000000000088 -1720.49505856 18 1.715271125009e+03 -7.821678340782e+03 2.499777998701e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326616. IVT= 209116 IEndB= 209116 NGot= 939524096 MDV= 447103981 LenX= 447103981 LenY= 447041040 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23342363e-01 -1.57428706e+00 -3.16244684e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 17 8 7 7 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 1 1 -0.014620238 -0.043175564 0.005460799 0.028318609 0.019237066 -0.025124756 0.018108124 0.034247357 -0.015518874 -0.012907023 -0.010832820 -0.004040733 -0.015563320 0.014062660 0.010142414 -0.019342315 0.004742876 0.005657534 0.014459232 0.013007269 0.001064989 0.003215405 -0.007215936 -0.007562497 0.001625470 0.003105779 0.013784885 0.022983819 -0.003123398 0.009592259 0.000277425 -0.017658782 0.014388477 -0.001872211 -0.004023766 -0.001408606 0.008652774 -0.003181330 -0.002116732 0.002593416 0.001476343 -0.004890866 0.004201397 0.027339216 0.000782165 0.014566793 0.000304699 -0.008524622 -0.023689909 -0.012675263 0.010983790 -0.010882978 -0.005533717 0.006305259 -0.008256539 0.003935015 -0.010329066 -0.008391780 -0.006306409 0.009106843 -0.008710355 -0.001453011 -0.001814852 0.003277546 -0.011577219 -0.000031737 0.001053148 0.005156158 -0.001519297 -0.006041867 0.002472740 0.000369677 0.003334068 0.003067701 -0.001801183 -0.000144224 -0.003888247 -0.003803524 0.008769733 -0.002280831 -0.002747399 -0.002435940 0.005138804 0.004134412 0.002084210 -0.004474406 -0.001643896 0.004309977 -0.000077917 0.004718737 0.000641722 0.003063738 -0.005074668 -0.003981195 -0.002814619 0.003902179 -0.005632973 -0.000064185 -0.002441112 0.043175564 0.011035050 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1720.52068423916 -1720.52111328470 -0.000429045542 -1720.52110112584 0.000012158862 -1720.52111665222 -0.000015526378 -1720.52136065339 -0.000244001174 -1720.52135970444 0.000000948949 -1720.52136114103 -0.000001436590 -1720.52136127243 -0.000000131394 -1720.52136139936 -0.000000126930 -1720.52136140346 -0.000000004104 -1720.52136140383 -0.000000000368 -1720.52136140392 -0.000000000092 -1720.52136140391 0.000000000006 -1720.52136140 13 1.713995014612e+03 -7.774364263945e+03 2.476936306672e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326616. IVT= 209116 IEndB= 209116 NGot= 939524096 MDV= 447103981 LenX= 447103981 LenY= 447041040 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= 31375 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.713889 -100.711780 -18.751803 -14.061149 -14.014672 -10.015442 -9.981677 -9.981100 -9.980914 -9.971838 -9.950201 -9.943282 -9.941111 -9.940651 -9.938715 -9.938539 -9.937837 -9.930654 -9.929865 -9.926395 -9.924276 -9.192882 -9.190791 -7.018718 -7.016510 -7.004871 -7.004526 -7.002902 -7.002457 -0.967808 -0.891050 -0.865176 -0.824110 -0.818989 -0.774892 -0.769410 -0.729695 -0.710532 -0.692031 -0.684914 -0.677492 -0.639365 -0.610621 -0.582079 -0.572918 -0.558235 -0.537716 -0.513381 -0.487067 -0.467963 -0.460894 -0.451445 -0.447718 -0.432569 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5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 N 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74383 1.22402 0.97468 1.01017 1.08929 0.92765 1.80105 1.78384 1.80259 0.22743 0.22877 0.22775 0.90188 0.68278 0.91662 0.92708 0.60256 0.97612 0.74384 1.22401 0.97488 1.00970 1.08872 0.93338 1.79515 1.80233 1.78993 0.22780 0.22771 0.22834 0.82733 0.91373 0.75976 0.81161 0.97209 0.72159 1.13254 0.85916 0.97622 0.85673 1.07787 1.04695 1.24820 0.35632 0.24904 0.43206 1.15920 0.83101 0.81855 0.73981 1.09929 0.97701 1.00221 0.32630 0.09712 0.16378 1.15988 0.83017 0.89065 0.80373 0.98542 0.99908 0.89024 0.08705 0.18722 0.17746 1.17433 0.81378 0.74877 0.46102 0.88393 0.90799 0.81681 -0.11808 -0.13625 0.18618 1.17436 0.81389 0.75736 0.37838 0.90753 0.82822 0.83693 -0.09234 -0.05115 0.17462 1.17441 0.81377 0.76567 0.41622 0.90452 0.84098 0.81622 0.01260 0.13832 0.14956 1.17426 0.81412 0.73329 0.69703 0.79833 0.96788 0.90390 0.07462 0.25761 0.17054 1.17433 0.81382 0.75067 0.43617 0.90781 0.80076 0.89935 -0.09733 0.21829 -0.36289 1.17458 0.81405 0.79285 0.26309 0.79520 0.83305 0.84048 0.12090 0.06557 0.13678 1.17436 0.81390 0.75083 0.57439 0.93726 0.90043 0.78407 0.18555 -0.01090 0.20996 1.17435 0.81402 0.75056 0.55114 0.91882 0.90520 0.80203 0.16625 -0.00293 0.24057 1.17425 0.81436 0.73497 0.71290 0.88338 0.97114 0.83519 0.14917 0.22679 0.13890 1.17447 0.81396 0.74613 0.66789 0.92295 0.77398 0.84554 0.00878 -0.04268 0.21747 1.17438 0.81405 0.75299 0.55309 0.89648 0.93298 0.78541 0.02797 0.10279 0.20399 1.17450 0.81375 0.74103 0.75860 0.87075 0.82881 0.82745 0.06134 0.25412 -0.00516 1.17441 0.81397 0.75666 0.55912 0.91765 0.74470 0.93939 0.02803 0.21836 0.21226 1.17438 0.81407 0.75381 0.51909 0.89471 0.77255 0.94927 -0.03276 0.22850 0.15232 1.17440 0.81415 0.75456 0.52733 0.92655 0.75953 0.92417 0.06188 0.24250 0.05073 1.17443 0.81414 0.75756 0.53928 0.94073 0.74991 0.90806 0.13636 0.23444 -0.03076 0.50536 0.25643 0.51124 0.21599 0.50986 0.20868 0.51428 0.23525 0.51067 0.24768 0.51073 0.25906 0.50385 0.21583 0.51081 0.22819 0.51147 0.22145 0.51107 0.23016 0.51456 0.24852 0.51442 0.24735 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl O N N 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 H H -0.048112 -0.051903 -0.235089 -0.214279 -0.010908 0.261540 0.272206 -0.032268 -0.591575 0.459016 0.163432 -0.319839 -0.320006 -0.641040 -0.128501 -0.244140 -0.325199 -0.364542 -0.225933 -0.235784 -0.224168 0.238211 0.272775 0.281456 0.250466 0.241650 0.230205 0.280320 0.261002 0.267083 0.258773 0.236915 0.238233 0.00000 -2.09596535e-01 -1.05260969e+00 -2.40227356e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5327 -2.6755 -0.6106 2.7955 -111.8615 -157.5709 -130.1986 -8.4490 -7.5358 -4.1219 21.3488 -24.3605 3.0117 -8.4490 -7.5358 -4.1219 -60.0541 101.6192 85.7313 -16.9872 5.2568 -8.1968 -1.6384 47.0595 5.6783 -8.4043 -3918.4265 -3616.6700 -1255.4833 -129.0361 -123.5473 -128.7728 -336.0453 -26.2920 -270.5386 -1426.3915 -877.5247 -782.0860 -103.5595 -77.1669 6.5597 0 -1720.5213614 9.253E-9 7.095E-5 15.8723454,-18.1114694,2.2391239,-6.2816125,-5.6026997,-3.0645266 C01 [X(C16H12Cl2N2O1)] -0.2095965 -1.0526097 -0.2402274 @ -0.000012724 -0.000035362 -0.000001654 0.000028834 -0.000016526 -0.000028673 0.000033739 0.000016429 -0.000030830 -0.000134885 -0.000319947 -0.000032331 -0.000057632 -0.000020810 -0.000019297 -0.000210318 -0.000017597 0.000026564 0.000092041 0.000238110 -0.000038076 0.000172112 0.000025917 0.000067473 -0.000018953 0.000022854 0.000042583 0.000030514 0.000014255 0.000114140 0.000076138 0.000031741 0.000149682 0.000084406 -0.000136313 -0.000046918 -0.000044491 -0.000129369 -0.000013034 0.000061153 0.000127897 -0.000089844 -0.000017334 0.000124364 0.000010323 0.000030818 0.000035750 0.000025404 -0.000094501 0.000086801 -0.000049061 -0.000109953 -0.000097306 -0.000048242 -0.000064218 -0.000058793 0.000014504 0.000030109 0.000060248 -0.000019775 0.000076707 0.000005772 0.000003248 0.000017849 0.000001077 -0.000061880 -0.000023784 0.000005900 -0.000034838 0.000007280 0.000026757 -0.000004941 0.000002581 0.000018809 0.000024094 0.000017126 -0.000034343 0.000046462 -0.000003509 0.000032932 0.000040822 -0.000008669 -0.000015618 -0.000013588 -0.000015841 -0.000000569 -0.000002257 0.000023176 0.000017998 -0.000016759 0.000041805 0.000008463 0.000001298 -0.000007370 -0.000015770 -0.000026307 -0.000002208 -0.000003751 0.000011710 307.0899999999998 AuxInfo=1/0/N:14,20,21,18,19,16,13,12,9,15,10,6,17,7,11,8,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1/rA:33ClClO1NN2C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4s6;s5s6;s5;s8;s3s4s9;s6;s7;s4;s1s12;s13s15;s2s10;s10;s17;s18;s19s20;s9;s9;s12;s13;s14;s14;s14;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000076168 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H12Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 307.0899999999998 0 1 AuxInfo=1/0/N:14,20,21,18,19,16,13,12,9,15,10,6,17,7,11,8,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1/rA:33ClClO1NN2C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4s6;s5s6;s5;s8;s3s4s9;s6;s7;s4;s1s12;s13s15;s2s10;s10;s17;s18;s19s20;s9;s9;s12;s13;s14;s14;s14;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13662.inp" -scrdir="/scratch/" chk=000076168-Freq.chk nprocshared=8 mem=31GB #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 000076168 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 16 14 14 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 1 1 34.9688527 34.9688527 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000316 0.000076 0.049769 0.009981 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.618481e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1862.9116356401 250 576 250 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.0899999999998 AuxInfo=1/0/N:14,20,21,18,19,16,13,12,9,15,10,6,17,7,11,8,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1/rA:33ClClO1NN2C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4s6;s5s6;s5;s8;s3s4s9;s6;s7;s4;s1s12;s13s15;s2s10;s10;s17;s18;s19s20;s9;s9;s12;s13;s14;s14;s14;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.411232 0.000000 8.233736 5.953093 0.000000 6.076340 4.304349 2.334470 0.000000 6.398054 4.297008 3.412376 3.050410 0.000000 4.122498 3.218555 4.372942 2.510739 2.488644 0.000000 4.647376 3.806302 3.652999 1.430925 3.123639 1.433089 0.000000 5.284957 3.228533 4.166837 3.006809 1.316720 1.493834 2.567168 0.000000 6.685686 5.253676 2.460816 2.490123 1.481411 2.859155 2.879813 2.399847 0.000000 5.528110 2.832917 5.437430 4.341468 2.393665 2.582529 3.830380 1.500783 3.767278 0.000000 7.010505 5.079882 1.260807 1.411052 2.481245 3.137780 2.509605 3.054693 1.535357 4.434111 0.000000 2.790054 3.515451 5.762131 3.790132 3.640894 1.421804 2.461069 2.503804 4.097970 3.014210 4.514899 0.000000 4.099894 4.502852 4.680729 2.450750 4.505573 2.459939 1.422157 3.850646 4.138304 4.974871 3.669889 2.813701 0.000000 6.861633 4.797919 2.750805 1.483222 4.415800 3.754822 2.508720 4.333263 3.851256 5.516427 2.463666 4.890672 2.922917 0.000000 1.821357 4.274687 6.428357 4.255141 4.856439 2.447999 2.826067 3.797493 5.031639 4.378443 5.217565 1.400204 2.422019 5.092295 0.000000 2.794356 4.724427 5.994479 3.753556 5.228861 2.852385 2.467935 4.345233 5.072080 5.213171 4.897674 2.450182 1.406106 4.287807 1.409669 0.000000 5.560625 1.830377 6.199250 4.875390 3.606759 3.211791 4.318561 2.583886 4.905883 1.417266 5.251419 3.408090 5.277108 5.782224 4.573942 5.401108 0.000000 6.299919 4.131313 6.235393 5.483251 2.905937 3.722984 5.021983 2.510209 4.320926 1.422681 5.305479 3.987591 6.180261 6.750178 5.373033 6.342588 2.422505 0.000000 6.313317 2.765567 7.491859 6.273920 4.784033 4.561599 5.712685 3.875360 6.172240 2.475174 6.597267 4.539697 6.607242 7.134004 5.641117 6.593637 1.408423 2.819050 0.000000 6.975414 4.633552 7.521039 6.759840 4.271938 4.934767 6.263959 3.821890 5.711317 2.471407 6.639136 4.989331 7.353154 7.945029 6.308881 7.389032 2.806430 1.408846 2.446764 0.000000 6.975534 4.092605 8.079159 7.097880 5.050894 5.274872 6.553863 4.356813 6.510296 2.857360 7.198949 5.217075 7.535859 8.113606 6.421164 7.495609 2.434341 2.442778 1.412692 1.414205 0.000000 6.036761 5.600370 3.190950 2.732237 2.158496 2.695310 2.703771 2.683457 1.112242 4.098830 2.169495 3.693238 3.723525 4.134625 4.463702 4.500668 5.261695 4.632411 6.541958 6.039674 6.869046 0.000000 7.691054 6.184252 2.547553 3.384174 2.108597 3.935567 3.950729 3.292252 1.099169 4.494954 2.134348 5.129665 5.166142 4.594476 6.081697 6.120753 5.702977 4.792914 6.879609 6.136690 7.064571 1.805318 0.000000 2.918776 3.666974 6.476726 4.681223 3.855026 2.177851 3.451569 2.691478 4.587198 2.695647 5.236171 1.093820 3.907375 5.844835 2.168563 3.439158 3.084714 3.396395 3.979016 4.222126 4.465140 4.236285 5.530090 0.000000 4.952761 5.259602 4.678992 2.661608 5.233495 3.452306 2.180626 4.741559 4.648090 5.930226 3.889909 3.907405 1.093744 2.625804 3.410505 2.158463 6.203165 7.155559 7.545693 8.351754 8.521579 4.275719 5.586077 5.001052 0.000000 6.522106 4.215301 3.735605 2.121513 4.861014 3.796727 2.661072 4.500959 4.573287 5.484425 3.327039 4.753302 2.843635 1.101396 4.843308 4.038161 5.484702 6.824509 6.776559 7.909105 7.890197 4.828127 5.422675 5.697010 2.600530 0.000000 7.100928 5.761561 3.164105 2.158054 5.172728 4.391761 3.000485 5.139672 4.362142 6.417644 3.005050 5.409336 3.008213 1.106239 5.388510 4.365948 6.749320 7.620643 8.121125 8.864280 9.086121 4.448537 5.034176 6.434437 2.347664 1.805371 0.000000 7.857029 5.181883 2.330581 2.098287 4.580340 4.458424 3.378177 4.720222 4.031392 5.833805 2.525179 5.711994 3.992955 1.100704 6.069747 5.355036 6.104423 6.996488 7.402709 8.160081 8.341133 4.552355 4.578819 6.586431 3.716142 1.806249 1.781566 0.000000 2.928766 5.586503 6.836067 4.627223 6.306566 3.946013 3.459009 5.438700 6.065493 6.272418 5.809610 3.440202 2.177390 4.936891 2.180932 1.093635 6.379537 7.391650 7.513527 8.395350 8.446234 5.437825 7.087284 4.340602 2.491933 4.622741 4.829613 6.033211 0.000000 6.630151 4.987187 6.008703 5.519153 2.639630 3.914856 5.140613 2.661758 3.899496 2.157898 5.115903 4.279256 6.337193 6.886231 5.653317 6.567144 3.406083 1.094325 3.913034 2.183951 3.441833 4.157904 4.192256 3.763806 7.280086 7.124958 7.675462 7.110273 7.621688 0.000000 6.655808 2.858781 8.172591 6.857644 5.713171 5.263245 6.296523 4.752962 7.052824 3.457291 7.316383 5.167867 7.065474 7.546851 6.103219 6.996837 2.170959 3.912434 1.093654 3.443736 2.185553 7.431208 7.801608 4.671136 7.953716 7.048245 8.543164 7.811123 7.834926 5.006183 0.000000 7.738834 5.727824 8.233624 7.645039 4.949686 5.836870 7.175879 4.683138 6.335625 3.458142 7.395366 5.860221 8.278544 8.882305 7.172651 8.293375 3.901145 2.173040 3.440558 1.094752 2.181290 6.640882 6.620272 5.034889 9.283073 8.912339 9.779540 9.066354 9.293687 2.518336 4.353178 0.000000 7.735546 4.936630 9.127335 8.171554 6.119320 6.343178 7.621526 5.451822 7.585787 3.952378 8.275913 6.201225 8.563864 9.148267 7.345102 8.459121 3.425394 3.439266 2.172199 2.185435 1.095054 7.948372 8.103695 5.393317 9.551678 8.880358 10.134160 9.354236 9.372206 4.355347 2.512990 2.523163 0.000000 C16H12Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.0899999999998 AuxInfo=1/0/N:14,20,21,18,19,16,13,12,9,15,10,6,17,7,11,8,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1/rA:33ClClO1NN2C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4s6;s5s6;s5;s8;s3s4s9;s6;s7;s4;s1s12;s13s15;s2s10;s10;s17;s18;s19s20;s9;s9;s12;s13;s14;s14;s14;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2848672 0.2433812 0.1663108 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= 12561 NPrTT= 63310 LenC2= 11013 LenP2D= 35056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.81D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 243 243 243 243 243 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1720.18716406811 -1719.82908500178 0.358079066323 -1720.25495571962 -0.425870717837 -1720.44889173036 -0.193936010736 -1720.50545393799 -0.056562207636 -1720.51800137574 -0.012547437743 -1720.52082744924 -0.002826073506 -1720.52126590403 -0.000438454787 -1720.52134348520 -0.000077581173 -1720.52135191299 -0.000008427787 -1720.52135252010 -0.000000607112 -1720.52135071889 0.000001801209 -1720.52135302503 -0.000002306143 -1720.52135317535 -0.000000150319 -1720.52135329317 -0.000000117813 -1720.52135330336 -0.000000010190 -1720.52135330381 -0.000000000450 -1720.52135330386 -0.000000000051 -1720.52135330378 0.000000000074 -1720.52135330 19 1.713994987340e+03 -7.774364428040e+03 2.476936451757e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327524. IVT= 210024 IEndB= 210024 NGot= 4160749568 MDV= 3668328545 LenX= 3668328545 LenY= 3668265604 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748984 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500127486. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 5.48D+02 1.09D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.58D+02 1.93D+00. 99 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 7.86D-01 1.41D-01. 99 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 8.79D-04 2.39D-03. 89 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 2.17D-07 3.25D-05. 17 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 2.61D-11 3.27D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 4.56D-15 7.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 505 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.295 -13.827 227.674 20.249 19.236 153.934 462.199 -53.547 471.300 51.892 66.712 302.900 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2342.300S Fri Jun 9 09:56:45 2017 -100.71390 -100.71179 -18.75179 -14.06113 -14.01467 -10.01543 -9.98168 -9.98111 -9.98091 -9.97184 -9.95020 -9.94328 -9.94110 -9.94065 -9.93871 -9.93853 -9.93783 -9.93065 -9.92987 -9.92639 -9.92428 -9.19289 -9.19080 -7.01872 -7.01652 -7.00488 -7.00453 -7.00291 -7.00247 -0.96780 -0.89104 -0.86517 -0.82411 -0.81899 -0.77489 -0.76941 -0.72969 -0.71053 -0.69203 -0.68491 -0.67749 -0.63936 -0.61062 -0.58208 -0.57292 -0.55824 -0.53772 -0.51338 -0.48707 -0.46796 -0.46089 -0.45144 -0.44771 -0.43257 -0.42787 -0.42394 -0.41713 -0.40578 -0.40204 -0.39409 -0.37484 -0.37162 -0.36999 -0.36863 -0.36050 -0.35180 -0.34982 -0.33793 -0.33231 -0.32722 -0.31366 -0.30032 -0.29617 -0.28019 -0.27835 -0.25903 -0.25477 -0.24401 -0.23217 -0.22103 -0.21802 -0.20673 -0.09991 -0.07124 -0.06873 -0.05609 -0.03764 -0.02727 -0.02519 -0.01269 0.06327 0.06920 0.08276 0.08448 0.09278 0.10138 0.10759 0.11934 0.12244 0.12505 0.13282 0.13453 0.14290 0.15254 0.15658 0.16202 0.16755 0.17369 0.18264 0.18964 0.19312 0.20072 0.20975 0.21728 0.22465 0.23443 0.23855 0.24744 0.25269 0.25702 0.26762 0.27046 0.27971 0.29132 0.29607 0.29996 0.30582 0.30774 0.32157 0.32541 0.33442 0.33787 0.34433 0.34841 0.35204 0.35660 0.36386 0.37125 0.37424 0.37677 0.37997 0.38663 0.39220 0.40241 0.40631 0.41204 0.41846 0.42076 0.42541 0.43249 0.45167 0.45328 0.45542 0.47209 0.49444 0.50508 0.50653 0.51296 0.51629 0.52343 0.54169 0.54509 0.54966 0.57173 0.58855 0.59904 0.60349 0.60862 0.62013 0.62544 0.65262 0.66375 0.66660 0.67079 0.68324 0.69062 0.70572 0.71677 0.73928 0.75829 0.76791 0.77419 0.79736 0.80800 0.83310 0.84829 0.86044 0.87381 0.89530 0.89724 0.91050 0.91331 0.92271 0.93352 0.94988 0.96771 0.98994 1.00300 1.01650 1.02953 1.05752 1.07484 1.08114 1.09762 1.11443 1.11822 1.12520 1.13226 1.16959 1.17996 1.21850 1.23091 1.23649 1.29863 1.30560 1.34864 1.43156 1.45051 1.47233 1.50863 1.65563 5.86574 5.88672 5.89840 5.90052 5.90636 5.94636 8.80910 8.85995 22.24124 22.38917 22.43247 22.51372 22.52537 22.54484 22.55553 22.56699 22.59780 22.63010 22.65303 22.66579 22.67791 22.68619 22.75895 22.76354 31.51450 31.53710 41.53679 217.71352 217.77006 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl O N N 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 H H -0.048096 -0.051743 -0.235086 -0.214248 -0.010897 0.261716 0.272127 -0.032354 -0.591692 0.459239 0.163515 -0.320000 -0.319944 -0.641024 -0.128553 -0.244142 -0.325501 -0.364545 -0.225982 -0.235805 -0.224118 0.238261 0.272779 0.281467 0.250459 0.241636 0.230185 0.280326 0.261006 0.267085 0.258807 0.236909 0.238213 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O N N C C C C C C C C C C C C C C C C -0.048096 -0.051743 -0.235086 -0.214248 -0.010897 0.261716 0.272127 -0.032354 -0.080652 0.459239 0.163515 -0.038533 -0.069485 0.111123 -0.128553 0.016863 -0.325501 -0.097460 0.032825 0.001104 0.014096 0.00000 -2.95176939e-01 1.05937442e+00 -1.53762349e-02 2.53294838e+02 -1.38268884e+01 2.27674342e+02 2.02485997e+01 1.92356771e+01 1.53933715e+02 -6.8747 -5.1830 -0.0021 -0.0017 -0.0010 3.7079 29.1903 41.4865 58.7100 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1645 41.4713 58.7061 63.2890 95.4378 112.5505 130.7827 141.7560 165.2297 198.3425 205.3777 230.2310 248.0796 282.0588 292.2356 324.5383 359.3389 377.2779 384.5804 397.0594 419.3609 457.2662 459.3136 468.6356 499.1917 522.5055 537.7569 578.5062 612.3940 635.7630 667.2014 678.2204 692.5078 720.9563 741.7995 757.8165 773.5957 785.7949 821.7650 871.8437 893.6638 901.1533 927.3136 951.1274 954.5349 970.8087 988.3522 991.7291 1020.9613 1039.3246 1064.8461 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