Gaussian 09 GINC-KIMIK2027 CBGUSER 000222227 EM64L-G09RevD.01 30-Nov-2017 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 279.61109999999985 0 1 AuxInfo=1/0/N:19,18,16,15,13,17,9,8,7,14,6,12,11,10,20,1,3,2,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.1/rA:27ClO1O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s3s7s9;s1s6;s7;s12;s8;s9;s13s14;s15;s16s18;s4s5s14;s13;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30054.inp" -scrdir="/scratch/" chk=000222227.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222227 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 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 12 13 13 14 14 15 15 16 16 17 18 18 19 12 10 11 20 27 20 7 10 12 11 13 9 10 15 11 16 14 17 21 17 20 18 22 19 23 24 19 25 26 1.7015 1.2096 1.2117 1.3825 0.9966 1.2058 1.4073 1.4993 1.4038 1.5088 1.3966 1.4059 1.4988 1.3979 1.49 1.3988 1.4107 1.398 1.0962 1.4007 1.4822 1.4017 1.0947 1.4012 1.0942 1.0969 1.3958 1.091 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 7 7 10 6 6 11 9 9 10 8 8 11 2 2 6 3 3 7 1 1 6 7 7 17 12 12 17 8 8 18 9 9 19 13 13 14 15 15 19 16 16 18 4 4 5 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 27 10 12 12 11 13 13 10 15 15 11 16 16 6 8 8 7 9 9 6 14 14 17 21 21 17 20 20 18 22 22 19 23 23 14 24 24 19 25 25 18 26 26 5 14 14 112.0508 120.1103 118.6346 121.2506 121.2007 120.9301 117.8664 121.2213 119.8756 118.8902 120.6177 120.0334 119.3483 122.8808 121.1245 115.9925 121.0192 122.7093 116.2558 120.5581 118.7686 120.6722 120.0608 119.4699 120.4685 119.676 120.417 119.9067 119.9505 119.5027 120.5454 119.893 119.5081 120.5984 120.0025 120.4345 119.563 120.156 119.68 120.1632 120.0865 119.7348 120.1783 119.3058 110.0231 130.6672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 10 10 12 12 7 7 12 12 7 7 10 10 6 6 13 13 6 6 11 11 10 10 15 15 9 9 15 15 9 9 10 10 8 8 16 16 8 8 11 11 1 1 6 6 7 7 21 21 12 12 20 20 12 12 17 17 8 8 22 22 9 9 23 23 15 15 25 25 4 4 6 6 6 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 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 5 14 11 13 11 13 2 8 2 8 1 14 1 14 3 9 3 9 17 21 17 21 11 16 11 16 2 6 2 6 18 22 18 22 3 7 3 7 19 23 19 23 17 20 17 20 14 24 14 24 13 24 13 24 4 5 4 5 19 25 19 25 18 26 18 26 16 26 16 26 -0.6716 179.9717 -3.0085 177.6097 177.7502 -1.6316 -160.1127 19.3538 19.1084 -161.4251 -178.825 0.7781 1.9427 -178.4542 166.9246 -14.4813 -13.6753 164.9188 1.0748 -178.5984 -178.327 1.9998 1.26 -178.4639 179.9356 0.2118 160.8247 -18.6519 -17.8637 162.6597 0.4255 -179.148 179.132 -0.4416 -166.1203 15.3116 13.6054 -164.9627 -0.6743 179.1083 179.5984 -0.619 -179.7672 0.4545 0.6227 -179.1556 0.3631 -179.5682 -179.967 0.1017 -1.2001 178.7318 178.5793 -1.4888 -161.7243 19.0153 18.4979 -160.7625 -0.6014 179.7044 178.9676 -0.7265 0.5 -179.7218 -179.2802 0.4979 0.1379 -179.6392 179.8306 0.0535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 162 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 27 27 27 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= 9591 NPrTT= 49895 LenC2= 8341 LenP2D= 27484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.83D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00235 0.00652 0.01171 0.01486 0.01629 0.01654 0.01680 0.01751 0.01811 0.01926 0.02055 0.02080 0.02088 0.02090 0.02102 0.02107 0.02113 0.02115 0.02128 0.02889 0.04260 0.04533 0.05445 0.15497 0.15868 0.15995 0.16000 0.16003 0.16007 0.16032 0.21172 0.22001 0.22521 0.22629 0.24118 0.24297 0.24575 0.24787 0.25009 0.25051 0.25105 0.25753 0.28048 0.29546 0.30280 0.31258 0.32742 0.33913 0.34101 0.34274 0.34294 0.34335 0.34694 0.34719 0.34819 0.36569 0.38427 0.40246 0.41638 0.41977 0.43886 0.44854 0.45358 0.45585 0.45700 0.45905 0.46985 0.47470 0.49658 0.53704 0.68239 0.82207 0.99380 1.02035 RFO step: Lambda=-7.60873361D-09. 1 2 0.00015290 0.00000002 0.00000038 0.00000038 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 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 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 3.41005 2.39485 2.40287 2.66203 1.88062 2.35822 2.71227 2.85239 2.70305 2.84550 2.66744 2.68712 2.83965 2.67858 2.80176 2.67921 2.69480 2.64510 2.06624 2.68143 2.83513 2.66240 2.06760 2.66008 2.06807 2.06417 2.68164 2.06944 2.06919 1.89415 2.07162 2.05478 2.15674 2.14102 2.11109 2.03101 2.13805 2.08226 2.06286 2.09659 2.09869 2.08790 2.14728 2.07682 2.05903 2.09927 2.12462 2.05928 2.11260 2.05470 2.11497 2.09981 2.06013 2.12324 2.07816 2.15536 2.04913 2.09954 2.06244 2.12120 2.09498 2.06382 2.12439 2.10707 2.11205 2.06406 2.09859 2.09220 2.09239 2.09231 2.09653 2.09434 2.11955 1.92702 2.23599 0.00639 -3.10017 0.02253 -3.13280 -3.12810 -0.00025 3.08762 -0.04246 -0.04437 3.10874 3.07071 -0.02381 -0.08040 3.10826 -3.14053 0.00751 0.01422 -3.12093 0.01206 -3.13171 3.14075 -0.00303 -0.00450 3.13424 -3.13818 0.00056 -3.09606 0.03450 0.03770 -3.11493 -0.00298 3.13754 -3.13700 0.00352 3.13131 -0.01683 -0.00745 3.12760 0.00200 -3.13920 3.14075 -0.00045 -3.06022 0.11739 0.03582 -3.06975 0.00009 -3.14015 -3.13923 0.00371 -0.02368 3.11660 3.08408 -0.05883 -2.67593 0.50365 0.50113 -2.60248 0.00287 -3.13944 -3.13762 0.00327 -0.00213 3.14029 3.13905 -0.00172 -0.00029 3.14048 -3.14117 -0.00041 0.00000 0.00003 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00012 -0.00011 -0.00007 -0.00006 0.00042 0.00036 0.00037 0.00031 0.00012 0.00011 0.00017 0.00016 -0.00012 -0.00019 -0.00014 -0.00020 -0.00002 0.00002 -0.00001 0.00003 0.00000 0.00004 -0.00007 -0.00003 -0.00037 -0.00031 -0.00030 -0.00024 0.00005 0.00006 -0.00001 -0.00001 0.00019 0.00025 0.00015 0.00021 -0.00001 -0.00003 0.00003 0.00001 -0.00009 -0.00012 -0.00008 -0.00011 0.00005 0.00005 0.00001 0.00001 0.00000 0.00000 0.00002 0.00003 0.00039 0.00042 0.00036 0.00039 -0.00003 -0.00001 -0.00003 -0.00002 0.00004 0.00004 0.00005 0.00006 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 0.00002 0.00002 0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00006 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00009 0.00005 0.00004 0.00000 -0.00002 0.00038 0.00032 0.00022 0.00016 -0.00051 -0.00048 -0.00034 -0.00030 -0.00015 -0.00018 -0.00032 -0.00035 -0.00012 -0.00007 -0.00007 -0.00002 -0.00004 -0.00006 -0.00010 -0.00012 0.00002 -0.00003 0.00004 0.00000 0.00032 0.00029 0.00030 0.00026 0.00000 -0.00001 0.00002 0.00002 -0.00008 -0.00013 -0.00004 -0.00009 0.00001 0.00001 -0.00004 -0.00004 0.00006 0.00004 0.00009 0.00008 -0.00006 -0.00014 -0.00004 -0.00012 0.00003 0.00011 0.00005 0.00013 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00003 0.00005 0.00003 0.00002 -0.00004 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00007 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00004 -0.00002 0.00001 0.00002 -0.00001 0.00005 -0.00004 -0.00003 0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00007 0.00005 0.00003 -0.00001 0.00000 0.00026 0.00021 0.00014 0.00010 -0.00009 -0.00012 0.00003 0.00000 -0.00002 -0.00007 -0.00014 -0.00019 -0.00025 -0.00026 -0.00020 -0.00021 -0.00006 -0.00004 -0.00010 -0.00008 0.00002 0.00001 -0.00003 -0.00004 -0.00005 -0.00002 0.00000 0.00003 0.00005 0.00005 0.00001 0.00001 0.00010 0.00011 0.00011 0.00012 0.00000 -0.00002 -0.00001 -0.00003 -0.00003 -0.00008 0.00001 -0.00004 0.00000 -0.00009 -0.00002 -0.00011 0.00003 0.00011 0.00007 0.00016 0.00040 0.00041 0.00035 0.00036 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00004 0.00005 0.00006 -0.00002 -0.00003 -0.00003 -0.00005 3.41004 2.39490 2.40291 2.66207 1.88066 2.35824 2.71223 2.85239 2.70305 2.84547 2.66746 2.68713 2.83958 2.67858 2.80174 2.67920 2.69478 2.64509 2.06624 2.68142 2.83513 2.66239 2.06760 2.66007 2.06807 2.06418 2.68164 2.06944 2.06919 1.89414 2.07160 2.05481 2.15674 2.14102 2.11109 2.03100 2.13803 2.08227 2.06286 2.09658 2.09868 2.08793 2.14727 2.07679 2.05907 2.09924 2.12462 2.05930 2.11259 2.05475 2.11493 2.09978 2.06014 2.12326 2.07819 2.15535 2.04911 2.09953 2.06245 2.12121 2.09498 2.06381 2.12440 2.10708 2.11205 2.06406 2.09859 2.09220 2.09239 2.09232 2.09653 2.09434 2.11948 1.92706 2.23602 0.00639 -3.10017 0.02279 -3.13259 -3.12796 -0.00015 3.08753 -0.04257 -0.04433 3.10874 3.07069 -0.02388 -0.08054 3.10807 -3.14077 0.00726 0.01401 -3.12114 0.01200 -3.13176 3.14064 -0.00311 -0.00449 3.13425 -3.13821 0.00052 -3.09611 0.03448 0.03770 -3.11490 -0.00293 3.13759 -3.13699 0.00352 3.13141 -0.01671 -0.00734 3.12772 0.00199 -3.13922 3.14074 -0.00048 -3.06025 0.11732 0.03583 -3.06979 0.00009 -3.14024 -3.13926 0.00360 -0.02365 3.11672 3.08415 -0.05867 -2.67553 0.50406 0.50148 -2.60212 0.00284 -3.13944 -3.13764 0.00326 -0.00210 3.14033 3.13910 -0.00165 -0.00030 3.14045 -3.14121 -0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.000841 0.000153 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.755417e-09 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 1 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 12 13 13 14 14 15 15 16 16 17 18 18 19 12 10 11 20 27 20 7 10 12 11 13 9 10 15 11 16 14 17 21 17 20 18 22 19 23 24 19 25 26 1.8045 1.2673 1.2715 1.4087 0.9952 1.2479 1.4353 1.5094 1.4304 1.5058 1.4115 1.422 1.5027 1.4174 1.4826 1.4178 1.426 1.3997 1.0934 1.419 1.5003 1.4089 1.0941 1.4077 1.0944 1.0923 1.4191 1.0951 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 7 7 10 6 6 11 9 9 10 8 8 11 2 2 6 3 3 7 1 1 6 7 7 17 12 12 17 8 8 18 9 9 19 13 13 14 15 15 19 16 16 18 4 4 5 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 27 10 12 12 11 13 13 10 15 15 11 16 16 6 8 8 7 9 9 6 14 14 17 21 21 17 20 20 18 22 22 19 23 23 14 24 24 19 25 25 18 26 26 5 14 14 108.5265 118.6954 117.7303 123.5721 122.6712 120.9565 116.368 122.501 119.3044 118.1931 120.1257 120.246 119.6281 123.0299 118.9929 117.974 120.2791 121.7316 117.9882 121.0431 117.7257 121.1786 120.3103 118.0368 121.6529 119.0697 123.4932 117.4066 120.2946 118.1694 121.5361 120.0334 118.248 121.7186 120.7265 121.0118 118.2617 120.2405 119.8742 119.8853 119.8807 120.1223 119.997 121.4414 110.41 128.1129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 10 10 12 12 7 7 12 12 7 7 10 10 6 6 13 13 6 6 11 11 10 10 15 15 9 9 15 15 9 9 10 10 8 8 16 16 8 8 11 11 1 1 6 6 7 7 21 21 12 12 20 20 12 12 17 17 8 8 22 22 9 9 23 23 15 15 25 4 4 6 6 6 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 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 20 20 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 5 14 11 13 11 13 2 8 2 8 1 14 1 14 3 9 3 9 17 21 17 21 11 16 11 16 2 6 2 6 18 22 18 22 3 7 3 7 19 23 19 23 17 20 17 20 14 24 14 24 13 24 13 24 4 5 4 5 19 25 19 25 18 26 18 26 16 26 16 0.3663 -177.6268 1.2909 -179.4963 -179.227 -0.0142 176.9076 -2.4326 -2.5422 178.1176 175.9389 -1.3645 -4.6064 178.0902 -179.9389 0.4304 0.8146 -178.8161 0.6913 -179.434 179.9516 -0.1736 -0.2581 179.5785 -179.8047 0.032 -177.3912 1.9764 2.1602 -178.4722 -0.1708 179.7677 -179.7369 0.2016 179.4108 -0.9642 -0.4268 179.1982 0.1144 -179.863 179.9518 -0.0255 -175.3375 6.7262 2.0524 -175.8838 0.0053 -179.9172 -179.8648 0.2127 -1.3565 178.5681 176.7049 -3.3705 -153.3193 28.857 28.7125 -149.1112 0.1642 -179.8764 -179.7723 0.1872 -0.1222 179.9252 179.8543 -0.0983 -0.0165 179.9362 -179.976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 279.61109999999985 AuxInfo=1/0/N:19,18,16,15,13,17,9,8,7,14,6,12,11,10,20,1,3,2,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.1/rA:27ClO1O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s3s7s9;s1s6;s7;s12;s8;s9;s13s14;s15;s16s18;s4s5s14;s13;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.739173 0.000000 6.313927 5.288994 0.000000 4.322832 6.478111 6.861768 0.000000 2.799613 5.439397 7.440792 2.235384 0.000000 2.700840 2.383230 3.626965 4.775623 4.409363 0.000000 3.994267 3.609742 2.372510 4.929662 5.146102 1.407314 0.000000 4.504156 2.362965 3.617021 7.311914 6.769934 2.542400 2.897229 0.000000 5.386029 3.606617 2.374782 7.419858 7.275288 2.917589 2.546702 1.405925 0.000000 3.052543 1.209552 4.133069 6.134204 5.422710 1.499258 2.518981 1.498808 2.531319 0.000000 5.240469 4.118722 1.211679 6.388375 6.639664 2.541046 1.508788 2.516085 1.490030 2.941843 0.000000 1.701476 2.913234 4.784930 3.646275 3.017579 1.403833 2.417605 3.826266 4.310788 2.530275 3.814534 0.000000 4.499548 4.798258 2.805872 4.075652 4.842044 2.439571 1.396606 4.286652 3.801673 3.807999 2.489336 2.798328 0.000000 2.682412 4.310815 5.021137 2.347595 2.445412 2.445647 2.798002 4.972349 5.161956 3.826395 4.305734 1.410670 2.423778 0.000000 5.284214 2.827444 4.791093 8.543780 7.768199 3.805126 4.287877 1.397930 2.426690 2.495032 3.795846 4.955157 5.671279 6.201580 0.000000 6.731559 4.774273 2.849663 8.727486 8.631491 4.308962 3.819302 2.429354 1.398776 3.810996 2.493950 5.693655 4.934519 6.503505 2.802358 0.000000 3.984941 5.080180 4.201224 2.685763 3.634104 2.820330 2.420939 5.152331 4.953029 4.319120 3.784353 2.430742 1.397998 1.400704 6.497108 6.180891 0.000000 6.650449 4.219687 5.040929 9.699434 9.049182 4.952187 5.144484 2.423946 2.798066 3.787765 4.288031 6.194849 6.482700 7.354137 1.401700 2.423308 7.473045 0.000000 7.273058 5.017892 4.245641 9.781083 9.431360 5.154173 4.957695 2.800823 2.423549 4.299281 3.783149 6.503832 6.175767 7.483464 2.424582 1.401207 7.338787 1.395768 0.000000 2.987596 5.284471 6.475026 1.382457 1.205783 3.802138 4.280001 6.302403 6.607278 5.040472 5.787311 2.510774 3.779545 1.482174 7.445208 7.955059 2.495804 8.661915 8.885359 0.000000 5.595740 5.735919 2.486157 4.719751 5.780929 3.426860 2.158380 4.899383 4.123312 4.676138 2.668543 3.894450 1.096222 3.420736 6.267500 5.032781 2.170316 6.896774 6.373582 4.664195 0.000000 5.034664 2.535755 5.741761 8.714431 7.683112 4.135642 4.908185 2.158640 3.416442 2.685334 4.672773 5.069312 6.279247 6.416441 1.094671 3.896928 6.927196 2.173177 3.419344 7.521217 6.995970 0.000000 7.502943 5.725135 2.556837 9.030382 9.176143 4.936102 4.159956 3.418065 2.159080 4.688121 2.690453 6.299008 5.048413 6.926001 3.896487 1.094214 6.388529 3.418310 2.172915 8.397161 4.905953 4.990984 0.000000 4.845937 6.156988 4.871642 2.325227 3.878951 3.917158 3.417834 6.219392 5.924746 5.415787 4.659263 3.423753 2.170538 2.163639 7.571832 7.085608 1.096923 8.508158 8.297495 2.701370 2.509504 8.019863 7.182447 0.000000 7.373523 4.888435 6.113178 10.653795 9.867982 5.915472 6.204024 3.410381 3.889100 4.655008 5.379068 7.092979 7.550469 8.306477 2.160930 3.413306 8.501792 1.091038 2.160759 9.563885 7.982642 2.498304 4.322167 9.547306 0.000000 8.357332 6.087644 4.917298 10.786051 10.487404 6.215683 5.925986 3.891619 3.410442 5.390045 4.653496 7.570550 7.075908 8.510022 3.414240 2.160876 8.290115 2.160719 1.090798 9.922975 7.163910 4.322573 2.499222 9.210079 2.492312 0.000000 4.850961 7.209406 7.857703 0.996593 2.350307 5.664570 5.903786 8.198574 8.371358 6.966556 7.373043 4.447379 5.068126 3.239026 9.389503 9.688810 3.674734 10.579327 10.713437 1.984660 5.691405 9.492783 10.011674 3.244091 11.508213 11.727457 0.000000 0.6974457 0.2064736 0.1621347 -10.05108 -10.01110 -10.01016 -9.99474 -9.95868 -9.95253 -9.95154 -9.94440 -9.94038 -9.94005 -9.93564 -9.93389 -9.93328 -9.93163 -9.93071 -9.19788 -7.02360 -7.01061 -7.00746 -1.04740 -1.00599 -1.00460 -0.95854 -0.86120 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3.829815 3.948511 3.434829 6.268345 5.963687 5.456914 4.653573 3.433439 2.174360 2.162030 7.666367 7.159103 1.092314 8.620290 8.400845 2.653486 2.536298 8.099401 7.221885 0.000000 7.649812 4.846387 6.161938 10.830274 10.238135 6.000479 6.256874 3.442315 3.919333 4.678146 5.401940 7.260271 7.633386 8.487680 2.172832 3.437511 8.630403 1.095103 2.182110 9.831785 8.012768 2.526675 4.358745 9.676240 0.000000 8.641545 6.123585 4.929735 10.930223 10.804099 6.317387 5.986833 3.933551 3.440951 5.435455 4.679761 7.736234 7.156143 8.681966 3.442450 2.174275 8.408334 2.183201 1.094968 10.154651 7.187864 4.359937 2.532577 9.327364 2.512145 0.000000 4.907085 7.365407 7.853187 0.995184 2.378937 5.720514 5.940644 8.297109 8.444823 7.061669 7.391449 4.481484 5.080120 3.251586 9.544673 9.791056 3.686898 10.744611 10.857238 1.966131 5.709908 9.646775 10.067721 3.232464 11.698806 11.880502 0.000000 0.6795009 0.1983921 0.1545772 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= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 9591 NPrTT= 49895 LenC2= 8293 LenP2D= 27220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.49D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 27 MxSgA2= 27. 1 Closed 1 0 1 -1335.20739113356 -1335.07450856770 0.132882565862 -1335.45675982699 -0.382251259292 -1335.51345687664 -0.056697049653 -1335.56075100317 -0.047294126522 -1335.56660585753 -0.005854854361 -1335.56763859975 -0.001032742224 -1335.56771695472 -0.000078354971 -1335.56773531170 -0.000018356981 -1335.56773737803 -0.000002066330 -1335.56778228199 -0.000044903954 -1335.56778213068 0.000000151309 -1335.56778232600 -0.000000195324 -1335.56778255046 -0.000000224458 -1335.56778257969 -0.000000029233 -1335.56778258030 -0.000000000608 -1335.56778258031 -0.000000000005 -1335.56778258031 -0.000000000008 -1335.56778258032 -0.000000000003 -1335.56778258 19 1.331518399792e+03 -6.265272623905e+03 2.034896693266e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081673. IVT= 169120 IEndB= 169120 NGot= 939524096 MDV= 632987096 LenX= 632987096 LenY= 632937371 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.59573986e-01 7.44609560e-01 -5.08822746e-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 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.010938097 -0.052125623 -0.000002674 0.004925438 -0.076676201 0.025760239 -0.015272005 0.078825350 0.011935023 0.013818807 0.027217372 0.008184780 0.019049380 -0.064954336 -0.021144419 -0.005472253 -0.004934025 0.000189067 -0.011774668 0.005079106 0.000860711 0.009678624 -0.003040018 -0.000022646 0.006167788 0.007269223 0.000872023 -0.014918528 0.070263313 -0.021379711 0.015819329 -0.071501554 -0.011916964 -0.002347402 0.027841646 -0.000687902 0.005110277 0.013632400 0.000021555 0.004222632 -0.005258544 -0.000619831 -0.003972957 -0.012670397 0.000599453 -0.008749071 0.009791081 -0.000553906 0.002520981 0.013951929 -0.000057454 -0.003523887 -0.013560901 -0.000633665 -0.008384676 0.011473119 -0.001517645 -0.007464516 0.047772667 0.011729726 -0.001429571 -0.002059912 0.000001448 0.001460302 0.000444790 0.000440154 0.001386067 0.000548960 0.000345900 -0.001500589 -0.003577162 0.000153555 -0.002176797 -0.001707102 -0.000673963 -0.002767547 0.000772605 -0.000701426 -0.005343255 -0.002817786 -0.001181427 0.078825350 0.021688856 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1335.59184589941 -1335.59186279261 -0.000016893197 -1335.59186278059 0.000000012021 -1335.59186289858 -0.000000117991 -1335.59186294252 -0.000000043939 -1335.59186295041 -0.000000007887 -1335.59186295063 -0.000000000225 -1335.59186295066 -0.000000000029 -1335.59186295066 0.000000000004 -1335.59186295 9 1.330220299016e+03 -6.206165050696e+03 2.006118792032e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081673. IVT= 169120 IEndB= 169120 NGot= 939524096 MDV= 632987096 LenX= 632987096 LenY= 632937371 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.716214 -18.826583 -18.785244 -18.779028 -18.775086 -10.060149 -10.016478 -10.015144 -10.008122 -9.970212 -9.967771 -9.961740 -9.950753 -9.949344 -9.948382 -9.941179 -9.940389 -9.939969 -9.936882 -9.934953 -9.195232 -7.021664 -7.007916 -7.005408 -1.034158 -0.973615 -0.971549 -0.954149 -0.843680 -0.816313 -0.789496 -0.759311 -0.722026 -0.714099 -0.704859 -0.651095 -0.630591 -0.604236 -0.587510 -0.556421 -0.536336 -0.521400 -0.509454 -0.474259 -0.460630 -0.452021 -0.445302 -0.429307 -0.420603 -0.414285 -0.413396 -0.409345 -0.406214 -0.393871 -0.387299 -0.376658 -0.374698 -0.366642 -0.363896 -0.345938 -0.342462 -0.335788 -0.327997 -0.309899 -0.295701 -0.282541 -0.271362 -0.261216 -0.256708 -0.249051 -0.246830 -0.233783 -0.215049 -0.155815 -0.118999 -0.094191 -0.070786 -0.046698 -0.029302 -0.012266 -0.001394 0.027580 0.068410 0.085776 0.096780 0.110599 0.111749 0.120600 0.124222 0.136843 0.144760 0.147558 0.160497 0.169361 0.175222 0.188085 0.191285 0.198075 0.212041 0.218430 0.225086 0.231085 0.243644 0.248152 0.254610 0.260600 0.265302 0.272956 0.279581 0.286135 0.295800 0.298819 0.312726 0.316181 0.325271 0.325487 0.337045 0.345464 0.346778 0.349098 0.349602 0.352334 0.356290 0.367290 0.371673 0.374686 0.385095 0.394356 0.398893 0.402025 0.417938 0.434491 0.443971 0.456122 0.458871 0.467225 0.478594 0.485125 0.487222 0.497935 0.507126 0.523741 0.535752 0.544707 0.546691 0.570402 0.583154 0.588787 0.593840 0.611209 0.618828 0.635195 0.651071 0.663566 0.671722 0.693824 0.713050 0.724281 0.736003 0.755964 0.775366 0.780837 0.788661 0.801847 0.810960 0.815820 0.844802 0.856287 0.879451 0.892105 0.917182 0.930858 0.939881 0.952463 0.965388 0.984508 0.995176 1.017062 1.033120 1.037863 1.069472 1.084698 1.111149 1.120290 1.132597 1.167404 1.186288 1.202729 1.221705 1.252367 1.261238 1.309029 1.421464 1.460451 1.547490 1.636454 1.680965 1.712319 5.875690 5.907527 5.962215 8.887882 22.196263 22.404929 22.460273 22.487490 22.545276 22.553494 22.573843 22.593065 22.637049 22.670858 22.681387 22.702381 22.715188 22.761184 22.763295 41.430931 41.516187 41.519379 41.547854 217.802865 137.016698 29.116284 29.116778 29.116951 29.116529 15.956552 15.954516 15.953853 15.955458 15.953555 15.953005 15.952241 15.953432 15.951986 15.951594 15.952755 15.955386 15.955587 15.953839 15.953777 21.398166 20.478202 20.496720 20.499323 2.505788 2.582590 2.619161 2.854979 1.764753 1.581521 2.279942 1.661534 1.678052 1.726086 2.032761 1.734929 1.767447 1.600803 1.669378 1.707393 1.602519 1.712439 1.318508 1.671859 1.474743 1.586423 1.442897 2.172969 1.383754 1.686069 1.526254 1.567719 1.334983 1.923255 2.158161 1.781839 1.552742 1.250653 2.078220 1.857715 1.583584 1.386448 1.643063 1.716166 2.359927 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74386 1.22397 0.97540 1.00864 1.10523 0.90716 1.80359 1.78235 1.80094 0.22647 0.22884 0.22753 0.94296 0.66473 0.89898 0.88678 0.55905 0.92866 1.13257 0.85908 0.98041 0.86933 1.35820 1.05661 0.93987 0.41818 0.20602 0.34344 1.13255 0.85912 0.97770 0.86915 1.34330 1.06030 0.95471 0.42726 0.21603 0.34875 1.13237 0.85938 0.95327 0.89431 1.01975 1.18474 1.23846 0.24571 0.42116 0.48555 1.13257 0.85910 0.98079 0.85960 1.26002 1.07682 1.02850 0.38827 0.26690 0.34633 1.17433 0.81372 0.74577 0.48647 0.89987 0.90945 0.79311 -0.16069 -0.23504 0.21590 1.17438 0.81369 0.75362 0.51246 0.91949 0.91564 0.75964 -0.05575 -0.27854 0.22417 1.17435 0.81371 0.75207 0.49599 0.91017 0.92368 0.77177 -0.06570 -0.25447 0.22735 1.17433 0.81370 0.75212 0.48644 0.92206 0.91483 0.77966 -0.05944 -0.29141 0.22711 1.17456 0.81363 0.78299 0.40006 0.92738 0.86250 0.69596 0.22184 0.08885 0.18534 1.17455 0.81360 0.78491 0.39525 0.93641 0.86760 0.68584 0.28683 0.07756 0.18685 1.17448 0.81370 0.73384 0.83412 0.93724 0.79499 0.79117 0.20854 -0.00313 0.24220 1.17436 0.81394 0.75396 0.56961 0.91936 0.97006 0.73220 0.06335 0.19006 0.20940 1.17433 0.81391 0.75442 0.42536 0.88591 0.92141 0.80252 -0.10458 -0.29389 0.21963 1.17439 0.81396 0.75604 0.56672 0.91545 0.96785 0.72514 0.03405 0.20158 0.20975 1.17439 0.81396 0.75649 0.56161 0.91272 0.96937 0.72595 0.04751 0.19189 0.21039 1.17441 0.81392 0.75691 0.58860 0.96107 0.92235 0.72094 0.11169 0.06944 0.21229 1.17443 0.81410 0.75850 0.54215 0.93878 0.92718 0.73095 0.08480 0.01817 0.23453 1.17443 0.81411 0.75779 0.54264 0.94839 0.91656 0.73427 0.13704 -0.03497 0.23531 1.17462 0.81384 0.80152 0.25594 0.89441 0.80078 0.74799 0.14647 0.12184 0.15099 0.50732 0.19077 0.50874 0.19681 0.50964 0.19933 0.50965 0.20148 0.51440 0.24188 0.51441 0.24160 0.47090 0.13835 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 Cl O O O O C C C C C C C C C C C C C C C H H H H H H H 0.084868 -0.163712 -0.188872 -0.434701 -0.198894 0.357100 0.261200 0.251062 0.280584 -0.153105 -0.209409 -0.527143 -0.396291 0.400996 -0.364930 -0.364284 -0.331614 -0.223601 -0.225572 0.091598 0.301915 0.294456 0.291032 0.288863 0.243716 0.243983 0.390755 0.00000 -6.79897495e-01 8.80986432e-01 2.32953924e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7281 2.2392 0.5921 2.8898 -89.2188 -131.3725 -122.2281 15.9466 3.2416 -2.1640 25.0543 -17.0994 -7.9549 15.9466 3.2416 -2.1640 -68.7178 54.7313 -14.2295 -21.1952 54.4757 17.8229 -8.8222 17.3646 -1.7884 -10.1238 -4875.7886 -1944.3295 -151.5860 406.4136 99.1360 186.3491 8.4565 -54.2642 11.9381 -1360.3675 -1158.0509 -343.4101 -44.1532 -13.9876 20.8679 0 -1335.591863 9.224E-9 1.135E-5 18.627264,-12.7129788,-5.9142853,11.8558827,2.410065,-1.6088939 C01 [X(C15H7Cl1O4)] -0.6798975 0.8809864 0.2329539 @ -0.000004111 0.000006242 -0.000000267 0.000004111 -0.000030120 0.000003368 -0.000004800 0.000019414 -0.000000623 0.000006015 0.000015047 0.000006865 0.000017718 0.000007973 0.000000390 0.000004037 0.000012880 0.000007882 -0.000011748 -0.000017593 -0.000004427 0.000011052 -0.000018857 0.000000296 0.000004668 0.000009114 -0.000001054 -0.000016379 0.000049325 -0.000011420 0.000001083 -0.000035983 0.000007690 0.000016855 -0.000002486 0.000003279 0.000008720 0.000011792 -0.000003424 -0.000012413 0.000003240 -0.000005115 0.000001191 -0.000001342 0.000000366 -0.000004437 -0.000010529 -0.000001990 -0.000007129 0.000000493 0.000005947 0.000005244 -0.000005555 -0.000000910 0.000003809 -0.000006287 0.000001436 -0.000035170 0.000005771 -0.000004212 -0.000004997 0.000001312 -0.000000244 0.000004426 -0.000005131 0.000001028 -0.000001961 -0.000005138 0.000001252 -0.000002602 0.000005588 -0.000004793 0.000003423 -0.000007022 0.000000385 0.000000028 -0.000008610 -0.000001610 0.000013369 0.000006462 -0.000000096 279.61109999999985 AuxInfo=1/0/N:19,18,16,15,13,17,9,8,7,14,6,12,11,10,20,1,3,2,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.1/rA:27ClO1O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s3s7s9;s1s6;s7;s12;s8;s9;s13s14;s15;s16s18;s4s5s14;s13;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000222227 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C15H7ClO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.61109999999985 0 1 AuxInfo=1/0/N:19,18,16,15,13,17,9,8,7,14,6,12,11,10,20,1,3,2,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.1/rA:27ClO1O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s3s7s9;s1s6;s7;s12;s8;s9;s13s14;s15;s16s18;s4s5s14;s13;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4832.inp" -scrdir="/scratch/" chk=000222227-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 000222227 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 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000107 0.000032 0.004364 0.001426 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.253893e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1534.2341318640 222 520 222 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 27 27 27 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 0 279.61109999999985 AuxInfo=1/0/N:19,18,16,15,13,17,9,8,7,14,6,12,11,10,20,1,3,2,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.1/rA:27ClO1O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s3s7s9;s1s6;s7;s12;s8;s9;s13s14;s15;s16s18;s4s5s14;s13;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.838253 0.000000 6.518117 5.510122 0.000000 4.405130 6.651168 6.872100 0.000000 2.982554 5.601185 7.479453 2.318545 0.000000 2.822135 2.443306 3.722247 4.847201 4.508922 0.000000 4.134785 3.705903 2.411427 4.981530 5.210999 1.435271 0.000000 4.710879 2.389594 3.681157 7.411805 6.980841 2.581521 2.904748 0.000000 5.598728 3.690929 2.407916 7.497037 7.450308 2.978069 2.561430 1.421964 0.000000 3.210590 1.267300 4.244806 6.238377 5.581478 1.509422 2.533534 1.502676 2.564416 0.000000 5.401550 4.238829 1.271547 6.418376 6.706159 2.580824 1.505773 2.517224 1.482629 2.973546 0.000000 1.804520 2.994394 4.864147 3.699069 3.111434 1.430393 2.452874 3.921067 4.407029 2.590801 3.861170 0.000000 4.629110 4.912613 2.778871 4.105191 4.859658 2.477238 1.411546 4.314372 3.824212 3.841002 2.479478 2.827475 0.000000 2.772047 4.415983 5.058849 2.389413 2.473721 2.488293 2.837108 5.066966 5.251714 3.893241 4.340581 1.426028 2.449951 0.000000 5.529040 2.790511 4.856683 8.692716 8.070208 3.868309 4.321994 1.417446 2.450340 2.505946 3.810675 5.091843 5.731783 6.345454 0.000000 6.980430 4.851550 2.856294 8.829195 8.859423 4.395791 3.862253 2.462329 1.417775 3.856791 2.507316 5.824432 4.985912 6.631303 2.829907 0.000000 4.095181 5.192845 4.178549 2.721587 3.636140 2.856373 2.438436 5.206035 4.997853 4.364608 3.782417 2.452198 1.399725 1.418953 6.594627 6.259285 0.000000 6.915630 4.199133 5.088156 9.855269 9.377547 5.032558 5.191178 2.451301 2.824231 3.809304 4.306841 6.349131 6.555856 7.517948 1.408883 2.446540 7.586500 0.000000 7.547170 5.054778 4.262952 9.917989 9.730205 5.247586 5.008600 2.838593 2.447310 4.340620 3.799977 6.659623 6.244936 7.642815 2.452038 1.407653 7.444881 1.419060 0.000000 3.117202 5.446660 6.503634 1.408683 1.247919 3.883853 4.334487 6.455859 6.735098 5.166907 5.835743 2.577921 3.794807 1.500286 7.666212 8.123184 2.494815 8.901072 9.104110 0.000000 5.721945 5.839307 2.383990 4.753788 5.787511 3.452196 2.153815 4.887618 4.098361 4.687199 2.622529 3.920470 1.093410 3.450606 6.282286 5.029837 2.181987 6.918452 6.386612 4.675644 0.000000 5.251129 2.421681 5.806134 8.859304 7.989760 4.168097 4.922327 2.161141 3.431694 2.668273 4.676110 5.183018 6.322685 6.541862 1.094126 3.923805 7.008851 2.189651 3.453485 7.737918 6.998595 0.000000 7.725620 5.809834 2.513205 9.088068 9.349002 5.004343 4.183275 3.440906 2.162506 4.724511 2.688381 6.400354 5.072056 7.019662 3.923904 1.094375 6.433137 3.450711 2.190656 8.517640 4.876924 5.017574 0.000000 4.931973 6.266140 4.828133 2.336922 3.829815 3.948511 3.434830 6.268344 5.963687 5.456914 4.653573 3.433439 2.174360 2.162030 7.666367 7.159103 1.092314 8.620290 8.400845 2.653486 2.536298 8.099402 7.221885 0.000000 7.649812 4.846387 6.161938 10.830275 10.238136 6.000479 6.256874 3.442316 3.919333 4.678146 5.401940 7.260272 7.633386 8.487681 2.172833 3.437511 8.630403 1.095102 2.182110 9.831785 8.012769 2.526675 4.358744 9.676240 0.000000 8.641546 6.123585 4.929735 10.930223 10.804100 6.317387 5.986833 3.933552 3.440951 5.435455 4.679761 7.736234 7.156143 8.681967 3.442450 2.174275 8.408334 2.183202 1.094968 10.154651 7.187864 4.359938 2.532576 9.327365 2.512145 0.000000 4.907085 7.365407 7.853188 0.995184 2.378937 5.720515 5.940645 8.297109 8.444824 7.061670 7.391449 4.481484 5.080121 3.251586 9.544673 9.791056 3.686898 10.744612 10.857238 1.966131 5.709908 9.646776 10.067721 3.232464 11.698807 11.880503 0.000000 C15H7ClO4 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 0 279.61109999999985 AuxInfo=1/0/N:19,18,16,15,13,17,9,8,7,14,6,12,11,10,20,1,3,2,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.1/rA:27ClO1O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s3s7s9;s1s6;s7;s12;s8;s9;s13s14;s15;s16s18;s4s5s14;s13;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6795010 0.1983921 0.1545772 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= 9591 NPrTT= 49895 LenC2= 8293 LenP2D= 27220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.49D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 27 MxSgA2= 27. 1 Closed 1 0 1 -1335.23008226310 -1334.69464564744 0.535436615661 -1335.24422018836 -0.549574540923 -1335.54963499421 -0.305414805848 -1335.56401263001 -0.014377635798 -1335.58910230354 -0.025089673538 -1335.59127491214 -0.002172608600 -1335.59180365912 -0.000528746971 -1335.59188139524 -0.000077736123 -1335.59189375155 -0.000012356307 -1335.59189557611 -0.000001824567 -1335.59192384952 -0.000028273406 -1335.59192382219 0.000000027328 -1335.59192396507 -0.000000142877 -1335.59192413647 -0.000000171403 -1335.59192418832 -0.000000051851 -1335.59192419055 -0.000000002228 -1335.59192419063 -0.000000000075 -1335.59192419066 -0.000000000031 -1335.59192419067 -0.000000000011 -1335.59192419 20 1.330220001319e+03 -6.206164571519e+03 2.006118514145e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082033. IVT= 169480 IEndB= 169480 NGot= 939524096 MDV= 632986736 LenX= 632986736 LenY= 632937011 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= 24753 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311920884. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.29D-14 1.19D-09 XBig12= 8.41D+02 1.64D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.29D-14 1.19D-09 XBig12= 3.11D+02 2.50D+00. 81 vectors produced by pass 2 Test12= 1.29D-14 1.19D-09 XBig12= 1.65D+00 1.83D-01. 81 vectors produced by pass 3 Test12= 1.29D-14 1.19D-09 XBig12= 1.86D-03 3.47D-03. 78 vectors produced by pass 4 Test12= 1.29D-14 1.19D-09 XBig12= 7.42D-07 8.59D-05. 24 vectors produced by pass 5 Test12= 1.29D-14 1.19D-09 XBig12= 7.51D-11 9.46D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.19D-09 XBig12= 2.04D-14 1.98D-08. 1 vectors produced by pass 7 Test12= 1.29D-14 1.19D-09 XBig12= 1.01D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 430 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.083 -2.363 212.034 -1.045 -1.576 70.076 552.937 33.425 595.471 -5.327 -11.657 112.009 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1962.100S 2017-11-30T23:45:12.000+01:00 -100.71621 -18.82658 -18.78524 -18.77903 -18.77509 -10.06015 -10.01648 -10.01515 -10.00812 -9.97022 -9.96778 -9.96175 -9.95076 -9.94935 -9.94839 -9.94118 -9.94040 -9.93998 -9.93689 -9.93496 -9.19523 -7.02166 -7.00791 -7.00540 -1.03416 -0.97362 -0.97155 -0.95415 -0.84368 -0.81632 -0.78950 -0.75931 -0.72203 -0.71410 -0.70486 -0.65110 -0.63059 -0.60424 -0.58751 -0.55642 -0.53634 -0.52140 -0.50946 -0.47426 -0.46063 -0.45202 -0.44531 -0.42931 -0.42061 -0.41429 -0.41340 -0.40935 -0.40621 -0.39387 -0.38730 -0.37666 -0.37470 -0.36665 -0.36390 -0.34594 -0.34247 -0.33579 -0.32800 -0.30990 -0.29570 -0.28254 -0.27136 -0.26122 -0.25671 -0.24905 -0.24683 -0.23379 -0.21505 -0.15581 -0.11900 -0.09419 -0.07079 -0.04670 -0.02930 -0.01227 -0.00140 0.02758 0.06841 0.08574 0.09677 0.11058 0.11175 0.12060 0.12422 0.13684 0.14476 0.14757 0.16049 0.16933 0.17521 0.18809 0.19128 0.19806 0.21201 0.21843 0.22505 0.23109 0.24361 0.24814 0.25461 0.26058 0.26527 0.27296 0.27957 0.28616 0.29580 0.29878 0.31274 0.31618 0.32528 0.32547 0.33701 0.34546 0.34676 0.34909 0.34960 0.35233 0.35625 0.36728 0.37166 0.37464 0.38507 0.39434 0.39889 0.40196 0.41792 0.43449 0.44396 0.45613 0.45888 0.46723 0.47861 0.48511 0.48723 0.49792 0.50712 0.52374 0.53574 0.54471 0.54669 0.57041 0.58315 0.58879 0.59384 0.61121 0.61883 0.63518 0.65107 0.66357 0.67172 0.69383 0.71306 0.72428 0.73600 0.75596 0.77538 0.78083 0.78866 0.80186 0.81096 0.81583 0.84481 0.85630 0.87944 0.89210 0.91719 0.93086 0.93987 0.95246 0.96539 0.98443 0.99516 1.01708 1.03313 1.03782 1.06948 1.08469 1.11116 1.12033 1.13260 1.16742 1.18629 1.20273 1.22171 1.25236 1.26124 1.30903 1.42146 1.46045 1.54750 1.63644 1.68096 1.71232 5.87569 5.90749 5.96220 8.88789 22.19626 22.40492 22.46027 22.48748 22.54527 22.55349 22.57384 22.59306 22.63704 22.67085 22.68138 22.70237 22.71518 22.76118 22.76328 41.43093 41.51618 41.51938 41.54785 217.80287 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 Cl O O O O C C C C C C C C C C C C C C C H H H H H H H 0.084869 -0.163730 -0.188864 -0.434692 -0.198904 0.357143 0.261204 0.251201 0.280354 -0.153006 -0.209414 -0.527149 -0.396331 0.400900 -0.364950 -0.364176 -0.331605 -0.223633 -0.225562 0.091606 0.301917 0.294457 0.291028 0.288866 0.243731 0.243989 0.390752 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O O O C C C C C C C C C C C C C C C 0.084869 -0.163730 -0.188864 -0.043939 -0.198904 0.357143 0.261204 0.251201 0.280354 -0.153006 -0.209414 -0.527149 -0.094413 0.400900 -0.070493 -0.073148 -0.042739 0.020098 0.018427 0.091606 0.00000 7.16492249e-01 8.45994789e-01 -2.52071024e-01 3.07082743e+02 -2.36305099e+00 2.12033968e+02 -1.04508757e+00 -1.57621937e+00 7.00755125e+01 -0.0011 -0.0010 0.0015 6.0710 7.8579 11.7156 20.4685 36.9195 43.3188 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.3774 36.9143 43.3188 76.9144 117.6264 144.2930 164.8252 213.9490 230.5351 249.9931 258.6634 273.8188 318.1039 353.1625 381.2167 416.1154 417.1339 424.0857 464.1001 482.6302 495.7155 512.4105 552.0293 599.2529 602.9933 639.2084 665.4201 670.9711 704.8048 713.4088 730.6416 742.4678 770.6449 808.4684 829.9835 858.2741 896.4686 929.9261 938.0950 948.1770 1000.3580 1013.9439 1018.0926 1030.3662 1043.3895 1089.5450 1110.9003 1160.3667 1168.5021 1176.6487 1193.2542 1230.7056 1270.0282 1303.0771 1309.9420 1360.3360 1362.8020 1403.8144 1435.1051 1445.8386 1471.7421 1530.0903 1547.2333 1561.2112 1593.9923 1598.9614 1614.7643 1657.0501 3139.9902 3154.6733 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