Gaussian 09 GINC-KIMIK2068 CBGUSER 000239047 EM64L-G09RevD.01 10-Jan-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 257.0511999999999 0 1 AuxInfo=1/0/N:12,13,17,10,11,14,15,5,6,8,9,7,16,1,2,4,3/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:36ClClONCCC3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s7;s7;s8;s9;s10;s11;s3s14s15;s3;s5;s5;s6;s6;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1546.inp" -scrdir="/scratch/" chk=000239047.chk nprocshared=4 mem=3GB #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 000239047 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 17 17 17 8 9 16 17 5 6 7 8 18 19 9 20 21 10 11 12 22 13 23 14 24 15 25 26 27 28 29 30 31 16 32 16 33 34 35 36 1.8172 1.8228 1.3777 1.4478 1.4914 1.495 1.454 1.5394 1.1181 1.1129 1.5378 1.1158 1.1142 1.4055 1.4105 1.5131 1.1164 1.5113 1.1157 1.3967 1.0911 1.3884 1.0903 1.0987 1.0999 1.1001 1.098 1.1022 1.0976 1.4001 1.0853 1.411 1.0885 1.0982 1.0936 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 16 5 5 6 4 4 4 8 8 18 4 4 4 9 9 20 4 4 10 1 1 1 5 5 12 2 2 2 6 6 13 7 7 14 7 7 15 8 8 8 26 26 27 9 9 9 29 29 30 10 10 16 11 11 16 3 3 14 3 3 3 34 34 35 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 6 7 7 8 18 19 18 19 19 9 20 21 20 21 21 10 11 11 5 12 22 12 22 22 6 13 23 13 23 23 14 24 24 15 25 25 26 27 28 27 28 28 29 30 31 30 31 31 16 32 32 16 33 33 14 15 15 34 35 36 35 36 36 117.8267 113.2358 112.6827 114.8402 115.8166 106.4876 108.6103 109.4225 110.415 105.5338 108.7588 113.2556 108.5743 110.5894 109.6058 105.9731 116.2456 123.8592 119.8591 106.0478 107.255 105.7095 114.8874 110.9793 111.327 105.8573 107.7748 105.6221 113.9499 111.4957 111.5508 120.5171 119.7659 119.7161 120.3291 120.2989 119.3712 112.2533 111.566 111.4574 107.587 106.4973 107.1816 112.4861 110.2395 111.8058 107.0642 107.0969 107.9098 118.7333 119.7375 121.5288 118.9399 121.65 119.41 125.7758 112.6052 121.619 101.6968 110.3875 110.3729 110.9472 110.9459 112.0367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 16 16 16 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 11 11 4 4 10 10 1 1 1 5 5 5 22 22 22 2 2 2 6 6 6 23 23 23 7 7 24 24 7 7 25 25 10 10 32 32 11 11 33 33 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 14 15 34 35 36 8 18 19 8 18 19 9 20 21 9 20 21 10 11 10 11 1 12 22 1 12 22 1 12 22 2 13 23 2 13 23 2 13 23 14 24 14 24 15 25 15 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 16 32 16 32 16 33 16 33 3 15 3 15 3 14 3 14 0.2396 -179.7807 179.898 62.0951 -62.307 -75.2417 162.859 49.6325 57.2076 -64.6916 -177.9182 -160.0624 76.5573 -40.8551 68.5462 -54.8341 -172.2465 80.295 -101.9016 -148.049 29.7545 -167.3987 74.3269 -53.0657 -47.0756 -165.3499 67.2575 68.6609 -49.6134 -177.006 -171.099 70.6443 -56.722 -46.1379 -164.3946 68.2391 70.3408 -47.9159 -175.2822 178.089 -1.5561 0.1922 -179.4529 -177.4532 2.231 0.2751 179.9594 -61.9437 177.2079 57.4298 55.6496 -65.1987 175.0231 -177.1344 62.0173 -57.7608 -56.9171 -176.3307 63.6341 60.2359 -59.1776 -179.2128 -172.4262 68.1602 -51.875 -0.3944 179.8341 179.2509 -0.5206 -0.5197 179.6002 179.7932 -0.0869 -179.8793 0.1427 -0.1121 179.9099 -179.6663 0.3143 0.2165 -179.8029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 191 216 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 36 36 36 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= 11026 NPrTT= 53713 LenC2= 9763 LenP2D= 30819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.61D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00311 0.00348 0.00541 0.00617 0.00632 0.00976 0.01060 0.01880 0.01955 0.01992 0.02015 0.02042 0.02066 0.02082 0.02110 0.02127 0.02404 0.02637 0.03414 0.03893 0.04809 0.05189 0.05276 0.05405 0.05437 0.05604 0.05686 0.05694 0.05884 0.05928 0.09138 0.09343 0.09911 0.10199 0.10264 0.10577 0.12702 0.13118 0.15033 0.15616 0.15878 0.15991 0.15999 0.16001 0.16003 0.16011 0.16022 0.16027 0.16075 0.16112 0.16323 0.16531 0.17322 0.18084 0.21329 0.22151 0.22844 0.23048 0.23811 0.24077 0.24131 0.24377 0.24929 0.25230 0.25927 0.27772 0.28729 0.28920 0.30804 0.31298 0.31793 0.31946 0.32049 0.32184 0.32265 0.32688 0.32985 0.33467 0.33634 0.33728 0.33836 0.33881 0.33915 0.33973 0.34360 0.34398 0.34528 0.34614 0.34817 0.35008 0.35415 0.38119 0.39313 0.40415 0.42378 0.43227 0.44645 0.45314 0.48128 0.49528 0.51411 RFO step: Lambda=-1.13585367D-07. 1 2 0.00076107 0.00000030 0.00000081 0.00000078 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 3.62771 3.62779 2.66206 2.76334 2.77974 2.78079 2.68607 2.92779 2.09015 2.08628 2.92771 2.08987 2.08641 2.69189 2.70352 2.88525 2.08093 2.88548 2.08102 2.66980 2.06711 2.65409 2.06664 2.08694 2.09084 2.08329 2.08692 2.09103 2.08330 2.67171 2.06800 2.67405 2.06816 2.07882 2.09431 2.09435 2.04271 2.07126 2.10498 2.10693 1.95243 1.93832 1.90652 1.90849 1.89430 1.86101 1.95637 1.93895 1.90572 1.90718 1.89223 1.86033 2.12235 2.11710 2.04374 1.85748 1.89552 1.80465 2.00573 1.93597 1.95035 1.85471 1.89558 1.80380 2.00736 1.93818 1.94962 2.12285 2.10770 2.05263 2.11746 2.10974 2.05598 1.93909 1.90866 1.93722 1.89978 1.89183 1.88612 1.93996 1.90897 1.93657 1.90008 1.89149 1.88560 2.09849 2.06952 2.11516 2.10756 2.10416 2.07146 2.18616 2.02078 2.07625 1.83732 1.94507 1.94507 1.91311 1.91279 1.90919 0.00645 -3.13630 3.13981 1.06714 -1.07108 -1.76222 2.38323 0.33544 1.38255 -0.75519 -2.80297 -1.76467 2.37921 0.33236 1.37374 -0.76557 -2.81242 0.04100 -3.09971 -3.09735 0.04513 -2.99161 1.19286 -1.04034 -0.83695 -2.93567 1.11432 1.18679 -0.91193 3.13806 -3.00532 1.18005 -1.05549 -0.84808 -2.94590 1.10175 1.17300 -0.92483 3.12283 3.13789 -0.00224 -0.00456 3.13850 3.14020 0.00219 -0.00054 -3.13855 -1.06316 3.12259 1.04325 1.01446 -1.08297 3.12088 -3.04278 1.14297 -0.93637 -1.06585 3.11877 1.04027 1.00932 -1.08924 3.11544 -3.04408 1.14054 -0.93796 0.00595 -3.13965 -3.13707 0.00052 0.00430 -3.14032 -3.14077 -0.00220 3.13832 -0.00208 0.00084 -3.13957 3.13971 -0.00296 0.00109 -3.14158 0.00008 0.00000 -0.00005 -0.00002 0.00000 0.00001 -0.00004 -0.00005 -0.00001 0.00003 -0.00005 0.00001 0.00001 -0.00004 -0.00003 -0.00005 0.00002 -0.00004 0.00002 -0.00002 0.00001 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00005 0.00001 0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00004 0.00000 0.00004 -0.00002 -0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00003 0.00001 -0.00002 -0.00003 0.00000 0.00003 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00000 -0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00002 -0.00004 0.00001 0.00000 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0.00007 0.00029 -0.00005 0.00021 0.00044 0.00009 -0.00110 -0.00097 -0.00126 -0.00133 -0.00120 -0.00148 -0.00123 -0.00110 -0.00138 0.00016 -0.00025 0.00009 -0.00032 -0.00010 -0.00020 -0.00003 -0.00013 0.00001 0.00007 0.00007 -0.00027 -0.00021 -0.00020 0.00026 0.00033 0.00033 0.00037 0.00041 0.00040 0.00010 0.00014 0.00013 0.00049 0.00053 0.00052 -0.00012 -0.00017 0.00027 0.00023 0.00001 0.00002 0.00010 0.00012 0.00009 0.00010 0.00014 0.00014 -0.00003 -0.00004 -0.00005 -0.00005 3.62824 3.62793 2.66198 2.76331 2.77982 2.78084 2.68597 2.92761 2.09015 2.08633 2.92752 2.08989 2.08645 2.69183 2.70346 2.88507 2.08096 2.88534 2.08105 2.66980 2.06714 2.65403 2.06671 2.08698 2.09087 2.08332 2.08696 2.09105 2.08334 2.67175 2.06800 2.67410 2.06818 2.07883 2.09432 2.09436 2.04270 2.07137 2.10483 2.10699 1.95262 1.93806 1.90650 1.90843 1.89434 1.86114 1.95637 1.93891 1.90577 1.90693 1.89234 1.86048 2.12222 2.11711 2.04386 1.85727 1.89540 1.80452 2.00586 1.93630 1.95031 1.85444 1.89555 1.80371 2.00752 1.93837 1.94961 2.12277 2.10766 2.05276 2.11745 2.10961 2.05612 1.93926 1.90861 1.93731 1.89967 1.89175 1.88610 1.94002 1.90900 1.93663 1.90000 1.89145 1.88557 2.09850 2.06949 2.11519 2.10751 2.10416 2.07151 2.18619 2.02072 2.07627 1.83731 1.94506 1.94506 1.91313 1.91275 1.90922 0.00620 -3.13655 3.13970 1.06701 -1.07125 -1.76232 2.38327 0.33549 1.38244 -0.75515 -2.80293 -1.76426 2.37996 0.33293 1.37415 -0.76481 -2.81184 0.04058 -3.10005 -3.09778 0.04478 -2.99129 1.19340 -1.04014 -0.83688 -2.93537 1.11427 1.18700 -0.91149 3.13815 -3.00642 1.17908 -1.05674 -0.84942 -2.94710 1.10026 1.17176 -0.92592 3.12144 3.13804 -0.00249 -0.00448 3.13818 3.14011 0.00200 -0.00057 -3.13867 -1.06315 3.12266 1.04333 1.01420 -1.08318 3.12067 -3.04251 1.14330 -0.93604 -1.06548 3.11918 1.04067 1.00942 -1.08910 3.11557 -3.04359 1.14108 -0.93744 0.00583 -3.13982 -3.13680 0.00074 0.00430 -3.14030 -3.14067 -0.00209 3.13841 -0.00199 0.00098 -3.13942 3.13968 -0.00299 0.00104 3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000017 0.003885 0.000761 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.618933e-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 R35 R36 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 17 17 17 8 9 16 17 5 6 7 8 18 19 9 20 21 10 11 12 22 13 23 14 24 15 25 26 27 28 29 30 31 16 32 16 33 34 35 36 1.9197 1.9197 1.4087 1.4623 1.471 1.4715 1.4214 1.5493 1.1061 1.104 1.5493 1.1059 1.1041 1.4245 1.4306 1.5268 1.1012 1.5269 1.1012 1.4128 1.0939 1.4045 1.0936 1.1044 1.1064 1.1024 1.1043 1.1065 1.1024 1.4138 1.0943 1.415 1.0944 1.1001 1.1083 1.1083 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 16 5 5 6 4 4 4 8 8 18 4 4 4 9 9 20 4 4 10 1 1 1 5 5 12 2 2 2 6 6 13 7 7 14 7 7 15 8 8 8 26 26 27 9 9 9 29 29 30 10 10 16 11 11 16 3 3 14 3 3 3 34 34 35 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 6 7 7 8 18 19 18 19 19 9 20 21 20 21 21 10 11 11 5 12 22 12 22 22 6 13 23 13 23 23 14 24 24 15 25 25 26 27 28 27 28 28 29 30 31 30 31 31 16 32 32 16 33 33 14 15 15 34 35 36 35 36 36 117.0389 118.6746 120.6067 120.7185 111.8663 111.0573 109.2358 109.3486 108.5357 106.6278 112.0916 111.0939 109.1898 109.2731 108.4168 106.5892 121.6015 121.3008 117.0977 106.4259 108.6054 103.3991 114.9199 110.923 111.7467 106.2671 108.6087 103.3499 115.0133 111.0495 111.705 121.6305 120.7624 117.607 121.3212 120.8794 117.7991 111.1019 109.358 110.9945 108.8492 108.3938 108.0665 111.1512 109.3762 110.9574 108.8664 108.3742 108.0371 120.2349 118.5748 121.1899 120.7545 120.5593 118.6859 125.258 115.7819 118.9601 105.2708 111.4442 111.4444 109.613 109.5946 109.3883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 16 16 16 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 11 11 4 4 10 10 1 1 1 5 5 5 22 22 22 2 2 2 6 6 6 23 23 23 7 7 24 24 7 7 25 25 10 10 32 32 11 11 33 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 16 16 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 14 15 34 35 36 8 18 19 8 18 19 9 20 21 9 20 21 10 11 10 11 1 12 22 1 12 22 1 12 22 2 13 23 2 13 23 2 13 23 14 24 14 24 15 25 15 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 16 32 16 32 16 33 16 33 3 15 3 15 3 14 3 0.3694 -179.6968 179.8981 61.1428 -61.3686 -100.9679 136.5488 19.2193 79.2145 -43.2689 -160.5984 -101.1082 136.3185 19.043 78.7093 -43.864 -161.1395 2.3489 -177.6001 -177.4651 2.586 -171.4065 68.3457 -59.6071 -47.9537 -168.2014 63.8458 67.9979 -52.2499 179.7974 -172.1921 67.6117 -60.475 -48.5915 -168.7878 63.1255 67.2077 -52.9886 178.9247 179.7876 -0.1282 -0.2614 179.8228 179.9204 0.1257 -0.0308 -179.8254 -60.9144 178.9112 59.7741 58.1245 -62.0498 178.8131 -174.3383 65.4874 -53.6498 -61.0689 178.6924 59.603 57.8298 -62.4089 178.5016 -174.4129 65.3484 -53.741 0.3408 -179.8886 -179.7409 0.0298 0.2462 -179.9269 -179.953 -0.1261 179.8125 -0.1194 0.048 -179.884 179.8924 -0.1693 0.0623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.0511999999999 AuxInfo=1/0/N:12,13,17,10,11,14,15,5,6,8,9,7,16,1,2,4,3/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:36ClClONCCC3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s7;s7;s8;s9;s10;s11;s3s14s15;s3;s5;s5;s6;s6;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.459636 0.000000 7.528853 7.601502 0.000000 4.083058 4.039359 5.607893 0.000000 2.686710 5.175529 6.358186 1.491441 0.000000 4.875438 2.686840 6.388957 1.495044 2.493775 0.000000 4.552351 4.590332 4.154953 1.453991 2.451731 2.485077 0.000000 1.817172 5.775523 6.361881 2.567841 1.539387 3.226334 3.019684 0.000000 6.334222 1.822767 6.413434 2.465494 3.794241 1.537793 3.036083 4.682497 0.000000 5.042478 5.696305 3.710001 2.428328 3.150199 3.693409 1.405458 3.873091 3.996432 0.000000 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7.020278 1.408703 4.293197 5.200405 5.199326 2.871794 5.629365 5.622768 2.450804 2.451022 6.522609 6.501265 1.413807 1.415048 0.000000 8.525682 9.429424 1.462298 6.566624 7.223037 7.603936 5.171254 7.472457 7.994501 4.305553 4.898368 8.496868 8.734054 2.893387 3.724168 2.448599 0.000000 2.819666 5.797241 6.404139 2.134548 1.106058 3.360816 2.728007 2.181572 3.991111 2.674085 4.121820 3.519131 3.807275 4.015659 5.089482 5.062412 6.864436 0.000000 3.001818 4.796698 7.581936 2.110135 1.104010 2.582147 3.396205 2.169498 3.314676 3.961556 4.583701 2.776359 3.048616 5.370597 5.836745 6.179425 8.257519 1.772300 0.000000 5.796377 2.820226 6.332498 2.135376 3.359878 1.105911 2.734416 3.983375 2.180451 4.122280 2.678301 3.803578 3.520173 5.100611 4.013678 5.066907 7.500521 4.224692 3.559695 0.000000 4.804875 2.988506 7.548504 2.110089 2.581024 1.104083 3.398284 3.310036 2.167964 4.582804 3.962853 3.041847 2.781616 5.845863 5.363905 6.180565 8.550068 3.559547 2.257417 1.771794 0.000000 2.424376 6.719230 6.198643 2.775423 2.198071 3.938949 3.025552 1.101181 5.235619 2.841857 4.240161 2.188515 5.636959 3.955657 5.046423 4.944747 6.616040 2.555838 3.093082 4.269573 4.024818 0.000000 6.739245 2.423714 6.113991 2.788443 3.955047 2.199668 3.035905 5.245195 1.101226 4.249097 2.837065 5.641501 2.188135 5.058527 3.941473 4.941833 7.264582 4.291493 4.039209 2.551750 3.093071 5.549131 0.000000 3.771184 6.759839 4.651426 2.742198 2.578596 4.206865 2.195378 2.904663 4.954118 1.093869 3.441869 4.290080 5.225938 2.150548 3.903686 3.424188 4.929780 2.069118 3.622233 4.682690 4.758539 2.383668 4.858401 0.000000 6.757368 3.783062 4.536848 2.744293 4.208572 2.578648 2.201979 4.952106 2.900764 3.441417 1.093618 5.232736 4.280272 3.910932 2.145051 3.424485 5.839402 4.683719 4.760027 2.072948 3.623354 4.842900 2.374860 4.371954 0.000000 2.997499 5.788572 8.717390 3.548096 2.854621 3.645484 4.718730 2.182860 4.924596 5.308928 5.718068 1.104360 5.113122 6.628427 6.950564 7.359934 9.411168 3.794867 2.588260 4.067822 2.866954 3.105655 5.761806 4.999035 5.751733 0.000000 3.804962 5.338443 7.380213 2.853866 2.858837 2.969909 3.690312 2.162228 4.497999 4.420101 4.429950 1.106427 5.192900 5.578171 5.575167 6.084117 8.186448 3.887748 3.128744 2.962932 2.608879 2.558709 5.114595 4.427772 4.444877 1.798145 0.000000 2.984394 6.999094 8.304054 4.130368 3.543133 4.572542 4.881350 2.180045 6.044042 5.178649 5.843197 1.102428 6.468976 6.299903 6.846744 7.061446 8.862743 4.342345 3.790803 4.722161 4.100936 2.507072 6.684239 4.851732 6.056536 1.789777 1.787756 0.000000 5.796099 2.999905 8.669138 3.539415 3.634402 2.855003 4.704672 4.916561 2.183577 5.698040 5.296200 5.103759 1.104348 6.936365 6.603486 7.338336 9.599133 4.054447 2.857399 3.798825 2.592418 5.747492 3.105894 5.733501 4.993646 4.634735 5.028137 6.184025 0.000000 5.371213 3.805306 7.343597 2.855724 2.984537 2.863777 3.674232 4.514439 2.162641 4.411791 4.397300 5.207352 1.106526 5.555913 5.539318 6.051272 8.148839 2.975373 2.632844 3.889677 3.143133 5.122011 2.557640 4.437311 4.410834 5.051083 5.187902 6.280533 1.798409 0.000000 7.022559 2.982427 8.238350 4.132969 4.579902 3.543763 4.875954 6.050139 2.179692 5.835685 5.165554 6.468333 1.102437 6.840641 6.274136 7.042250 9.205859 4.733110 4.109747 4.341643 3.792546 6.683534 2.506530 6.056834 4.842165 6.191206 6.264486 7.569787 1.789553 1.787510 0.000000 6.001380 8.214143 2.801919 4.644480 4.937495 5.950081 3.453389 5.148052 6.518509 2.161611 3.911996 6.370889 7.018245 1.094336 3.439969 2.190643 2.597166 4.454020 5.990130 6.123923 6.738575 4.337538 6.049837 2.443143 5.005147 7.228462 6.295650 6.769678 7.740519 6.277908 7.660971 0.000000 8.211003 6.045596 2.571647 4.659100 5.960559 4.959970 3.464143 6.528171 5.164626 3.904813 2.175628 7.047912 6.371023 3.423108 1.094423 2.164916 4.029433 6.125459 6.751297 4.486475 6.014970 6.044754 4.348721 4.997898 2.471083 7.779551 6.319144 7.683251 7.235134 6.278218 6.769393 4.340867 0.000000 9.613390 10.204857 2.048369 7.567100 8.288129 8.528888 6.155316 8.535488 8.864706 5.374119 5.727010 9.511696 9.653948 3.967273 4.440157 3.329762 1.100063 7.948749 9.315059 8.353630 9.503455 7.666795 8.073427 6.027426 6.585191 10.439073 9.150394 9.857085 10.551317 9.109877 10.069260 3.690684 4.506917 0.000000 8.369260 9.487988 2.133430 6.558394 7.094370 7.668967 5.217760 7.476056 7.935493 4.228059 5.123882 8.640466 8.497797 2.879063 4.088686 2.771002 1.108259 6.582519 8.092003 7.718515 8.607096 6.687853 7.198361 4.719334 6.108328 9.490541 8.430565 9.068411 9.387279 7.817185 8.913771 2.392551 4.522121 1.804670 0.000000 8.072105 9.747058 2.133448 6.561593 7.082081 7.687639 5.220522 7.106496 8.274445 4.226633 5.128977 8.108463 9.016433 2.877496 4.092746 2.772628 1.108280 6.751294 8.160888 7.576990 8.551286 6.157019 7.660617 4.714872 6.114339 9.080834 7.860357 8.349680 9.795899 8.401573 9.598500 2.385267 4.527331 1.804483 1.808870 0.000000 0.3250493 0.2322947 0.1477184 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= 214 214 214 214 214 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11026 NPrTT= 53713 LenC2= 9654 LenP2D= 30285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.85D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 213 213 213 213 213 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1555.53892589012 -1555.63089447518 -0.091968585059 -1555.80038562925 -0.169491154072 -1555.79586339895 0.004522230295 -1555.81770552405 -0.021842125100 -1555.82228084213 -0.004575318082 -1555.82231520000 -0.000034357862 -1555.82233113111 -0.000015931115 -1555.82241516282 -0.000084031712 -1555.82241496059 0.000000202238 -1555.82241539511 -0.000000434520 -1555.82241559149 -0.000000196385 -1555.82241560930 -0.000000017810 -1555.82241561004 -0.000000000737 -1555.82241561009 -0.000000000051 -1555.82241561011 -0.000000000019 -1555.82241561009 0.000000000020 -1555.82241561 17 1.550653617496e+03 -6.589403359709e+03 2.021185456711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.10680479e-01 -1.63206408e-02 6.65290783e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004591840 -0.034830336 0.008742250 0.012968576 0.020948773 -0.023301050 -0.009137210 0.002105679 -0.006171956 0.010404559 -0.001636598 -0.018454763 -0.002551360 0.001523062 0.021918820 -0.004064018 -0.004505070 0.005359996 0.010646493 0.002189601 0.013515449 -0.011991171 0.019914044 -0.005024503 -0.012457632 -0.011168034 0.006726989 0.002254273 -0.001962562 0.001965126 0.008814190 0.001270092 -0.003846194 0.004181259 0.003002079 -0.013086703 -0.001666921 -0.000427605 0.014402294 -0.004544457 -0.002788020 0.004465059 -0.000677722 -0.000164747 0.001142684 0.000272443 0.003073600 -0.013954193 -0.006107506 0.003194628 -0.012276734 0.002390378 0.000127783 -0.007809177 -0.003363894 -0.000484781 -0.003303565 -0.000014182 0.005790867 0.003808274 -0.005339939 0.001762671 0.000613741 0.008351961 0.001013841 0.003616983 0.008441902 -0.003584380 0.001028231 0.002673190 0.000543041 0.001803629 0.001559790 0.001189087 -0.002573458 0.003281531 0.000197280 0.004036954 -0.001121792 0.000754988 -0.001533597 -0.002142088 -0.002181343 -0.001628138 0.004659200 -0.001455254 -0.002916705 -0.002489479 -0.002048388 0.000291869 -0.002056795 0.003930053 -0.000353551 -0.004164783 -0.000835368 0.004274860 -0.002658668 0.000518968 -0.002276657 -0.005404993 -0.001428426 0.006202876 -0.001674581 0.003380561 0.008559588 -0.001862395 -0.006929789 0.006035270 0.034830336 0.007764771 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1555.84650408719 -1555.84652363582 -0.000019548632 -1555.84652359668 0.000000039141 -1555.84652373366 -0.000000136980 -1555.84652375874 -0.000000025082 -1555.84652376324 -0.000000004497 -1555.84652376337 -0.000000000134 -1555.84652376336 0.000000000013 -1555.84652376336 -0.000000000006 -1555.84652376 9 1.549967628526e+03 -6.518778372197e+03 1.986104623305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 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 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74383 1.22404 0.97404 1.01218 1.07846 0.93440 1.80025 1.79260 1.79463 0.22810 0.22871 0.22852 0.88521 0.78737 0.81363 0.93390 0.79680 0.82769 0.74383 1.22404 0.97405 1.01217 1.07862 0.93430 1.79794 1.79435 1.79517 0.22828 0.22856 0.22847 0.85585 0.80978 0.82064 0.88549 0.83222 0.83891 1.13233 0.85937 0.94495 0.90207 0.98189 1.20230 1.24457 0.19515 0.38590 0.41955 1.15908 0.83120 0.80188 0.73448 0.93434 1.01762 1.14285 0.03092 0.21476 0.28617 1.17433 0.81419 0.73295 0.63887 0.92765 0.81492 0.89361 0.21752 0.03240 0.16057 1.17433 0.81419 0.73286 0.63875 0.90153 0.83444 0.89989 0.19778 0.04739 0.16674 1.17437 0.81413 0.76215 0.31925 0.82258 0.89515 0.86013 -0.08387 -0.03934 0.05198 1.17459 0.81390 0.73454 0.72875 0.92369 0.77038 0.81465 0.22298 0.08597 0.07917 1.17459 0.81390 0.73445 0.72936 0.88881 0.79973 0.82021 0.20712 0.10345 0.07702 1.17430 0.81407 0.74336 0.55096 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26 27 28 29 30 31 32 33 34 35 36 Cl Cl O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.084347 -0.082684 -0.268078 -0.153304 -0.407007 -0.407901 0.423474 -0.348626 -0.348643 -0.358915 -0.331577 -0.637205 -0.636980 -0.380447 -0.385949 0.321636 -0.536473 0.245589 0.241217 0.246728 0.240863 0.300116 0.300092 0.235709 0.239954 0.224625 0.233675 0.244472 0.224137 0.232855 0.244933 0.239356 0.249310 0.243813 0.217855 0.217728 0.00000 -4.17789968e-01 -4.30609201e-01 3.59587217e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0619 -1.0945 0.9140 1.7779 -111.5151 -132.3781 -117.0163 5.3032 -4.9046 6.5257 8.7881 -12.0750 3.2868 5.3032 -4.9046 6.5257 -184.9577 14.0085 -12.8978 -88.4938 -40.6038 28.2294 -36.2348 3.3301 -10.6511 33.7144 -4810.8166 -3602.9977 -690.3276 80.6085 -90.0360 -42.8599 379.5016 38.3911 271.2347 -1585.1688 -1001.2686 -663.1003 137.2784 19.3749 -12.9862 0 -1555.8465238 3.001E-9 2.851E-5 6.533747,-8.9774327,2.4436857,3.9427756,-3.6464691,4.8516953 C01 [X(C13H19Cl2N1O1)] -0.41779 -0.4306092 0.3595872 @ 0.000034632 -0.000049822 0.000043654 -0.000001475 -0.000010044 -0.000002410 0.000032912 -0.000008093 0.000009725 -0.000025460 0.000024158 0.000024831 0.000025484 -0.000074332 -0.000002217 0.000039279 0.000038888 -0.000018220 -0.000044389 0.000010360 -0.000002441 -0.000034639 0.000157111 -0.000076683 -0.000008774 -0.000082093 0.000046344 0.000016162 0.000005044 0.000020025 -0.000047922 -0.000029632 0.000012819 -0.000032549 -0.000031092 0.000066328 -0.000035856 0.000020804 -0.000040947 0.000020446 -0.000000282 -0.000004748 0.000028916 0.000003237 -0.000002938 -0.000040515 -0.000010287 0.000010178 0.000012588 -0.000000940 0.000003849 -0.000023273 0.000002804 -0.000027561 0.000026710 0.000010213 -0.000004401 -0.000024598 0.000031135 0.000005204 0.000008599 -0.000004581 -0.000000159 -0.000008899 -0.000030149 -0.000018738 -0.000008306 0.000026583 0.000007045 0.000017283 -0.000016171 -0.000013739 0.000024825 0.000015463 0.000002679 0.000016138 0.000007663 -0.000020440 -0.000001856 0.000012310 -0.000002940 0.000008862 0.000002216 -0.000014546 0.000010031 -0.000000234 0.000006581 0.000001332 -0.000007665 -0.000001249 -0.000000028 0.000002675 0.000009868 0.000009446 -0.000007559 -0.000002996 -0.000002640 0.000003196 -0.000001782 0.000000309 -0.000000896 -0.000004073 0.000005363 -0.000004894 0.000001471 0.000001859 -0.000005094 -0.000007373 257.0511999999999 AuxInfo=1/0/N:12,13,17,10,11,14,15,5,6,8,9,7,16,1,2,4,3/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:36ClClONCCC3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s7;s7;s8;s9;s10;s11;s3s14s15;s3;s5;s5;s6;s6;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000239047 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H19Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.0511999999999 0 1 AuxInfo=1/0/N:12,13,17,10,11,14,15,5,6,8,9,7,16,1,2,4,3/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:36ClClONCCC3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s7;s7;s8;s9;s10;s11;s3s14s15;s3;s5;s5;s6;s6;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2474.inp" -scrdir="/scratch/" chk=000239047-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 000239047 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000486 0.000084 0.053529 0.020967 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.543745e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1426.8596049029 224 508 224 73 73 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.0511999999999 AuxInfo=1/0/N:12,13,17,10,11,14,15,5,6,8,9,7,16,1,2,4,3/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:36ClClONCCC3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s7;s7;s8;s9;s10;s11;s3s14s15;s3;s5;s5;s6;s6;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.666875 0.000000 8.275646 8.180390 0.000000 4.146672 4.148054 5.698025 0.000000 2.787063 5.118390 6.594880 1.470977 0.000000 5.122729 2.784230 6.547425 1.471534 2.531102 0.000000 4.866004 4.874774 4.277110 1.421406 2.512619 2.514501 0.000000 1.919704 6.169336 6.960899 2.502350 1.549318 3.467810 3.253932 0.000000 6.181121 1.919746 6.889515 2.506093 3.472458 1.549278 3.255310 4.739601 0.000000 4.630788 6.245431 3.775630 2.484260 2.917705 3.829194 1.424485 3.388942 4.520166 0.000000 6.242016 4.639407 3.697037 2.485977 3.831292 2.917209 1.430641 4.522085 3.383629 2.435668 0.000000 2.808323 5.983585 7.840466 3.145819 2.593250 3.528923 4.076231 1.526808 4.966973 4.553933 5.073677 0.000000 6.002628 2.808508 7.785594 3.144826 3.532188 2.594666 4.066341 4.970329 1.526929 5.060626 4.539248 5.367938 0.000000 5.831791 7.185474 2.506525 3.780837 4.330243 4.991110 2.477103 4.680885 5.552177 1.412798 2.817974 5.792465 6.189442 0.000000 7.171176 5.836258 2.391826 3.772846 4.983765 4.321433 2.471505 5.547872 4.666387 2.810438 1.404485 6.199389 5.765073 2.436923 0.000000 7.011544 7.020278 1.408702 4.293197 5.200406 5.199326 2.871795 5.629365 5.622769 2.450804 2.451022 6.522609 6.501265 1.413807 1.415047 0.000000 8.525682 9.429424 1.462298 6.566624 7.223037 7.603936 5.171255 7.472457 7.994502 4.305553 4.898368 8.496869 8.734054 2.893387 3.724168 2.448599 0.000000 2.819666 5.797241 6.404139 2.134548 1.106058 3.360816 2.728007 2.181572 3.991110 2.674085 4.121820 3.519131 3.807274 4.015659 5.089482 5.062413 6.864437 0.000000 3.001817 4.796699 7.581936 2.110135 1.104010 2.582148 3.396204 2.169497 3.314676 3.961556 4.583701 2.776359 3.048616 5.370596 5.836745 6.179425 8.257519 1.772299 0.000000 5.796377 2.820226 6.332498 2.135376 3.359878 1.105910 2.734416 3.983375 2.180451 4.122280 2.678302 3.803578 3.520173 5.100611 4.013678 5.066907 7.500521 4.224691 3.559695 0.000000 4.804875 2.988507 7.548504 2.110090 2.581023 1.104083 3.398284 3.310035 2.167964 4.582804 3.962854 3.041846 2.781616 5.845863 5.363905 6.180565 8.550068 3.559546 2.257417 1.771795 0.000000 2.424376 6.719230 6.198642 2.775423 2.198071 3.938950 3.025551 1.101181 5.235620 2.841858 4.240162 2.188515 5.636959 3.955657 5.046424 4.944748 6.616040 2.555839 3.093082 4.269574 4.024818 0.000000 6.739245 2.423714 6.113992 2.788443 3.955047 2.199668 3.035906 5.245195 1.101226 4.249097 2.837065 5.641501 2.188135 5.058527 3.941474 4.941834 7.264583 4.291493 4.039209 2.551750 3.093071 5.549131 0.000000 3.771184 6.759839 4.651426 2.742198 2.578596 4.206866 2.195378 2.904663 4.954118 1.093870 3.441869 4.290080 5.225938 2.150548 3.903686 3.424188 4.929780 2.069118 3.622232 4.682690 4.758538 2.383668 4.858401 0.000000 6.757368 3.783062 4.536848 2.744292 4.208572 2.578648 2.201979 4.952106 2.900764 3.441416 1.093618 5.232735 4.280272 3.910932 2.145052 3.424485 5.839402 4.683719 4.760027 2.072948 3.623354 4.842900 2.374860 4.371954 0.000000 2.997499 5.788571 8.717389 3.548096 2.854620 3.645484 4.718729 2.182859 4.924596 5.308928 5.718068 1.104360 5.113122 6.628426 6.950564 7.359934 9.411168 3.794868 2.588261 4.067822 2.866953 3.105655 5.761806 4.999035 5.751733 0.000000 3.804962 5.338443 7.380213 2.853867 2.858837 2.969909 3.690311 2.162228 4.498000 4.420101 4.429951 1.106427 5.192901 5.578172 5.575168 6.084118 8.186448 3.887748 3.128745 2.962933 2.608879 2.558709 5.114595 4.427773 4.444877 1.798145 0.000000 2.984394 6.999094 8.304053 4.130369 3.543133 4.572542 4.881349 2.180045 6.044042 5.178649 5.843197 1.102428 6.468976 6.299902 6.846744 7.061446 8.862742 4.342345 3.790803 4.722161 4.100936 2.507072 6.684239 4.851732 6.056535 1.789777 1.787755 0.000000 5.796098 2.999905 8.669137 3.539415 3.634402 2.855002 4.704672 4.916561 2.183577 5.698040 5.296200 5.103759 1.104348 6.936364 6.603486 7.338336 9.599133 4.054446 2.857400 3.798824 2.592417 5.747493 3.105894 5.733500 4.993646 4.634735 5.028138 6.184025 0.000000 5.371212 3.805305 7.343596 2.855724 2.984537 2.863777 3.674232 4.514439 2.162641 4.411790 4.397300 5.207352 1.106526 5.555912 5.539318 6.051272 8.148839 2.975372 2.632844 3.889676 3.143133 5.122011 2.557640 4.437310 4.410833 5.051082 5.187902 6.280533 1.798410 0.000000 7.022558 2.982426 8.238350 4.132969 4.579901 3.543763 4.875955 6.050138 2.179691 5.835685 5.165555 6.468332 1.102437 6.840640 6.274137 7.042250 9.205859 4.733109 4.109747 4.341642 3.792545 6.683533 2.506530 6.056833 4.842165 6.191206 6.264486 7.569787 1.789552 1.787510 0.000000 6.001380 8.214143 2.801919 4.644479 4.937495 5.950081 3.453389 5.148051 6.518509 2.161611 3.911995 6.370889 7.018245 1.094336 3.439969 2.190643 2.597166 4.454020 5.990129 6.123923 6.738575 4.337537 6.049837 2.443143 5.005147 7.228462 6.295650 6.769677 7.740518 6.277908 7.660971 0.000000 8.211003 6.045597 2.571646 4.659099 5.960559 4.959970 3.464143 6.528171 5.164627 3.904812 2.175628 7.047912 6.371023 3.423107 1.094423 2.164915 4.029433 6.125459 6.751297 4.486475 6.014971 6.044754 4.348722 4.997898 2.471084 7.779551 6.319145 7.683250 7.235134 6.278218 6.769394 4.340866 0.000000 9.613391 10.204857 2.048370 7.567100 8.288130 8.528889 6.155317 8.535489 8.864707 5.374119 5.727010 9.511697 9.653949 3.967274 4.440157 3.329762 1.100063 7.948749 9.315059 8.353631 9.503455 7.666795 8.073428 6.027427 6.585192 10.439074 9.150395 9.857085 10.551318 9.109877 10.069260 3.690685 4.506917 0.000000 8.369259 9.487988 2.133431 6.558393 7.094370 7.668968 5.217760 7.476055 7.935494 4.228058 5.123882 8.640465 8.497796 2.879063 4.088686 2.771002 1.108259 6.582519 8.092003 7.718514 8.607096 6.687852 7.198361 4.719334 6.108328 9.490541 8.430565 9.068410 9.387279 7.817184 8.913771 2.392550 4.522121 1.804671 0.000000 8.072105 9.747058 2.133448 6.561593 7.082081 7.687639 5.220522 7.106496 8.274445 4.226632 5.128976 8.108463 9.016432 2.877497 4.092745 2.772628 1.108280 6.751294 8.160887 7.576990 8.551286 6.157018 7.660617 4.714872 6.114339 9.080834 7.860357 8.349679 9.795899 8.401572 9.598500 2.385267 4.527330 1.804484 1.808870 0.000000 C13H19Cl2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.0511999999999 AuxInfo=1/0/N:12,13,17,10,11,14,15,5,6,8,9,7,16,1,2,4,3/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:36ClClONCCC3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s7;s7;s8;s9;s10;s11;s3s14s15;s3;s5;s5;s6;s6;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3250493 0.2322947 0.1477184 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= 11026 NPrTT= 53713 LenC2= 9654 LenP2D= 30285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.85D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 213 213 213 213 213 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1555.57397403753 -1555.66152266154 -0.087548624012 -1555.83248726081 -0.170964599268 -1555.83201130741 0.000475953404 -1555.84569177932 -0.013680471911 -1555.84649470580 -0.000802926476 -1555.84656268796 -0.000067982164 -1555.84657042542 -0.000007737456 -1555.84650502587 0.000065399549 -1555.84650543110 -0.000000405232 -1555.84650527618 0.000000154923 -1555.84650566646 -0.000000390287 -1555.84650568201 -0.000000015544 -1555.84650568262 -0.000000000610 -1555.84650568276 -0.000000000144 -1555.84650568278 -0.000000000022 -1555.84650568 16 1.549967574521e+03 -6.518778153616e+03 1.986104468510e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 939524096 MDV= 621819287 LenX= 621819287 LenY= 621768670 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= 25200 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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=323238439. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 3.88D+02 1.13D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 1.15D+02 2.86D+00. 108 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 5.42D-01 7.32D-02. 108 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 3.46D-04 1.73D-03. 63 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 3.56D-08 1.45D-05. 6 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 4.01D-12 1.62D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 1.34D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 503 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.110 1.099 185.976 3.777 23.652 120.272 374.323 -1.906 330.820 7.432 77.660 203.459 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2567.400S 2018-01-10T21:20:57.000+01:00 -100.68401 -100.68342 -18.78761 -14.03238 -9.96984 -9.96941 -9.95668 -9.95118 -9.95103 -9.95034 -9.94912 -9.90883 -9.90724 -9.90701 -9.90608 -9.90581 -9.90458 -9.16275 -9.16216 -6.98795 -6.98738 -6.97521 -6.97505 -6.97462 -6.97446 -0.96245 -0.88061 -0.78153 -0.77905 -0.76438 -0.69832 -0.69487 -0.68120 -0.67308 -0.65693 -0.64000 -0.60204 -0.55899 -0.55371 -0.53932 -0.51962 -0.48660 -0.46608 -0.46075 -0.43821 -0.43289 -0.41965 -0.40981 -0.40273 -0.40045 -0.39972 -0.38231 -0.38185 -0.37496 -0.36502 -0.35489 -0.35325 -0.34321 -0.33440 -0.33355 -0.32643 -0.32538 -0.32380 -0.31027 -0.29027 -0.27771 -0.25620 -0.25564 -0.25339 -0.25268 -0.23076 -0.22578 -0.16292 -0.04377 -0.03618 -0.03066 -0.01160 0.04508 0.06965 0.07045 0.07477 0.08413 0.08954 0.09138 0.10548 0.10835 0.11060 0.11285 0.12558 0.12834 0.13651 0.14656 0.15246 0.16044 0.16337 0.16859 0.16966 0.17399 0.18102 0.18725 0.19016 0.19525 0.19810 0.20609 0.21063 0.21392 0.23228 0.24922 0.25377 0.25684 0.26748 0.26959 0.28235 0.28810 0.29326 0.29510 0.30458 0.31746 0.32022 0.33352 0.33680 0.34531 0.35057 0.35484 0.36500 0.37431 0.38062 0.38247 0.38899 0.40083 0.41186 0.41568 0.41812 0.42840 0.43295 0.44582 0.45544 0.46574 0.47190 0.49269 0.50026 0.51740 0.52071 0.53439 0.53797 0.58667 0.59506 0.61504 0.62491 0.65244 0.66334 0.67017 0.67769 0.72036 0.72453 0.72968 0.73360 0.73957 0.78212 0.78539 0.79069 0.82352 0.84179 0.86432 0.87440 0.91126 0.91400 0.94238 0.94935 0.96560 0.97318 0.98321 0.99590 1.00447 1.03233 1.04391 1.04524 1.06637 1.07586 1.08098 1.08947 1.10530 1.12742 1.13751 1.13794 1.14879 1.16652 1.19179 1.20788 1.23863 1.24720 1.25844 1.26306 1.33420 1.37324 1.46025 1.49158 1.55996 1.79383 5.90890 5.91133 5.91819 5.92100 5.93748 5.93844 8.69273 8.70181 22.28768 22.46765 22.46869 22.51439 22.56030 22.57593 22.57911 22.60989 22.62230 22.63314 22.63670 22.72469 22.78543 31.55553 41.56282 217.56835 217.57913 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.084366 -0.082686 -0.268087 -0.153381 -0.406666 -0.407874 0.423571 -0.348674 -0.348465 -0.359035 -0.331717 -0.637270 -0.637050 -0.380367 -0.385935 0.321695 -0.536540 0.245538 0.241082 0.246712 0.240817 0.300146 0.300043 0.235771 0.239968 0.224626 0.233675 0.244494 0.224145 0.232853 0.244936 0.239304 0.249298 0.243827 0.217875 0.217739 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 Cl Cl O N C C C C C C C C C C C C C -0.084366 -0.082686 -0.268087 -0.153381 0.079953 0.079654 0.423571 -0.048527 -0.048422 -0.123264 -0.091749 0.065525 0.064883 -0.141063 -0.136637 0.321695 0.142901 0.00000 4.51559757e-01 4.66810578e-01 2.59728768e-01 2.30109642e+02 1.09913124e+00 1.85975654e+02 3.77663594e+00 2.36517429e+01 1.20271882e+02 -9.3149 0.0000 0.0016 0.0026 6.3677 7.8987 33.2526 35.3056 39.2377 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.2104 35.1727 39.2358 42.3689 50.8322 77.2139 94.9659 141.6872 175.6004 184.2334 195.7915 228.3352 235.4729 243.5940 257.6377 272.5026 300.4099 320.5124 326.6429 342.5360 371.6992 408.8391 419.1235 435.8512 472.2977 507.2716 522.4013 534.3183 606.1462 633.2995 656.3593 682.6563 715.7790 786.2571 791.1213 815.8410 863.5279 867.3013 906.0394 908.2167 923.0661 942.3857 980.5879 984.8272 1001.5333 1005.0028 1006.2003 1075.7035 1113.3306 1124.5036 1133.0294 1136.5468 1141.2722 1160.9893 1188.5133 1193.0167 1203.7485 1221.2367 1234.9923 1246.5579 1270.8725 1320.0138 1335.3924 1342.6551 1346.3723 1353.1023 1374.0152 1380.5462 1387.1033 1389.8948 1433.3037 1438.0240 1462.3695 1462.5066 1465.7027 1470.2592 1472.7606 1474.5196 1477.0190 1495.9290 1509.0930 1575.5736 1635.6455 2952.2068 2985.8400 2986.7321 3000.1808 3005.5138 3036.5662 3061.6732 3067.1828 3075.3150 3077.6569 3089.1029 3089.6202 3107.3824 3108.5657 3121.6373 3144.8463 3149.1058 3165.2913 3171.5697 7.3440 6.2066 4.7705 4.0210 4.1399 3.5091 3.5551 4.3527 3.9129 3.7050 9.8201 1.4227 1.3400 1.1334 2.2974 1.9184 3.4706 3.1553 4.0174 4.4452 4.2749 2.9547 3.4189 2.3058 2.7262 2.8825 2.7115 3.5675 4.3705 6.4635 3.7947 4.0732 3.7668 4.9835 1.3851 1.5711 2.9083 2.6672 1.3694 1.3659 1.4766 1.3322 3.2438 5.2443 1.4851 2.6010 1.5328 1.7817 1.2606 1.6769 2.2428 2.0910 2.1995 1.3537 1.4850 1.5937 1.3578 1.5720 1.7509 1.7722 1.3786 1.3696 1.2484 1.4646 1.4442 1.3707 4.5922 1.6820 1.2476 1.2423 2.8606 1.2324 1.0532 1.0481 1.0501 1.0567 1.0614 1.0797 1.0726 1.0947 2.4250 7.0405 6.4137 1.0334 1.0365 1.0365 1.0617 1.0627 1.1036 1.0987 1.0946 1.0971 1.0990 1.0937 1.0937 1.0991 1.0986 1.0987 1.0865 1.0869 1.0950 1.0962 0.0048 0.0045 0.0043 0.0043 0.0063 0.0123 0.0189 0.0515 0.0711 0.0741 0.2218 0.0437 0.0438 0.0396 0.0898 0.0839 0.1845 0.1910 0.2525 0.3073 0.3480 0.2910 0.3538 0.2581 0.3583 0.4370 0.4360 0.6001 0.9461 1.5273 0.9632 1.1184 1.1370 1.8151 0.5108 0.6161 1.2777 1.1821 0.6623 0.6638 0.7413 0.6971 1.8377 2.9968 0.8777 1.5479 0.9143 1.2147 0.9206 1.2493 1.6964 1.5914 1.6879 1.0751 1.2359 1.3364 1.1592 1.3813 1.5734 1.6225 1.3119 1.4061 1.3116 1.5556 1.5425 1.4786 5.1080 1.8888 1.4143 1.4139 3.4624 1.5015 1.3271 1.3208 1.3291 1.3459 1.3564 1.3831 1.3787 1.4433 3.2539 10.2975 10.1096 5.3063 5.4444 5.4476 5.6307 5.6556 5.9954 6.0682 6.0669 6.1134 6.1335 6.1493 6.1510 6.2530 6.2550 6.3082 6.3312 6.3505 6.4639 6.4967 2.0417 0.1150 0.4053 0.5185 1.8214 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