Gaussian 09 GINC-KIMIK2077 CBGUSER 000218067 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 236.1806999999999 0 1 AuxInfo=1/0/N:19,15,17,18,11,12,10,13,14,9,6,7,8,5,3,4,16,1,2/E:(3,4)(5,6)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:33OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s3;s3;s4;s5;s8s9;s6;s7;s5;s5;s11s12;s1s2s4;s13;s14;s17s18;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13999.inp" -scrdir="/scratch/" chk=000218067.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 000218067 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 17 17 18 18 19 16 33 16 4 6 7 8 16 9 13 14 11 20 12 21 10 22 10 23 24 15 25 15 26 17 27 18 28 29 19 30 19 31 32 1.3793 0.9956 1.2091 1.4788 1.4043 1.4046 1.3467 1.486 1.4713 1.4047 1.4066 1.3973 1.0887 1.3962 1.0936 1.4607 1.0985 1.3429 1.0944 1.097 1.3985 1.0889 1.3991 1.0893 1.3975 1.089 1.3961 1.0885 1.0885 1.398 1.0891 1.3993 1.089 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 4 4 6 3 3 8 9 9 13 3 3 11 3 3 12 4 4 10 5 5 10 8 8 9 6 6 15 7 7 15 5 5 17 5 5 18 11 11 12 1 1 2 13 13 19 14 14 19 17 17 18 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 33 6 7 7 8 16 16 13 14 14 11 20 20 12 21 21 10 22 22 10 23 23 9 24 24 15 25 25 15 26 26 17 27 27 18 28 28 12 29 29 2 4 4 19 30 30 19 31 31 18 32 32 112.3279 119.8196 120.2815 119.8981 122.3574 114.3972 123.2172 121.2055 119.2848 119.507 119.8469 120.1058 120.0438 119.8716 119.7864 120.3402 124.8497 119.1489 115.9979 123.5757 114.827 121.597 122.3301 116.1905 121.4694 120.2162 119.8029 119.9807 120.2198 119.7636 120.0164 120.0897 120.0031 119.9049 120.0888 120.0241 119.8851 119.9442 120.042 120.0134 119.1739 111.1716 129.6543 120.2273 119.7944 119.9783 120.2165 119.8672 119.9162 119.8682 120.0948 120.037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 6 6 7 7 4 4 7 7 4 4 6 6 3 3 16 16 3 3 8 8 13 13 14 14 9 9 14 14 9 9 13 13 3 3 20 20 3 3 21 21 4 4 22 22 5 5 23 23 6 6 25 25 7 7 26 26 5 5 27 27 5 5 28 28 13 13 30 30 14 14 31 31 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 16 16 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 16 16 16 16 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 2 4 8 16 8 16 11 20 11 20 12 21 12 21 10 22 10 22 1 2 1 2 10 23 10 23 17 27 17 27 18 28 18 28 15 25 15 25 15 26 15 26 9 24 9 24 8 24 8 24 12 29 12 29 11 29 11 29 19 30 19 30 19 31 19 31 18 32 18 32 17 32 17 32 2.0666 -177.793 51.3538 -130.5199 -128.3086 49.8177 -179.1536 1.5184 0.5101 -178.8179 179.0132 -1.4843 -0.649 178.8536 -179.302 1.4074 2.7377 -176.5529 124.484 -55.3567 -57.4078 122.7514 -39.7745 140.4235 140.8268 -38.9751 -179.6538 -0.2115 -0.2565 179.1858 179.9879 -0.5214 0.5789 -179.9303 -0.0286 -179.8818 179.2998 -0.5534 0.3068 -179.8333 -179.1929 0.667 -163.4563 17.6803 15.8543 -163.009 179.9322 -1.2636 -0.2788 178.5254 -0.3147 179.906 179.5382 -0.2411 0.175 179.9544 -179.6846 0.0948 -0.1529 179.8456 -179.5957 0.4027 -0.4935 179.584 -179.9849 0.0926 0.242 -179.8413 -179.7565 0.1603 0.0819 -179.8349 -179.9956 0.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8543 LenP2D= 27587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 9.35D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00288 0.00550 0.00957 0.01287 0.01670 0.01751 0.01845 0.01934 0.01988 0.02021 0.02041 0.02057 0.02072 0.02075 0.02092 0.02096 0.02100 0.02104 0.02108 0.02111 0.02114 0.02115 0.02120 0.02122 0.02122 0.02124 0.02236 0.02762 0.02804 0.06389 0.14830 0.15481 0.15811 0.15974 0.15993 0.15999 0.16000 0.16000 0.16000 0.16002 0.16005 0.16038 0.16050 0.16140 0.20420 0.21440 0.21994 0.22001 0.22003 0.22081 0.22340 0.23180 0.23405 0.24203 0.24671 0.25486 0.26023 0.31008 0.33511 0.33862 0.33925 0.34395 0.34441 0.34880 0.34901 0.34919 0.34929 0.34937 0.34962 0.34985 0.35000 0.35122 0.35266 0.36436 0.39908 0.41433 0.41557 0.41691 0.43319 0.45031 0.45229 0.45466 0.45712 0.45836 0.46099 0.46164 0.47073 0.48395 0.48740 0.53335 0.56729 0.86078 0.92739 RFO step: Lambda=-2.55515428D-08. 1 2 3 0.00104489 0.00000185 0.00000000 0.00000139 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 2.67508 1.88167 2.37993 2.82777 2.69208 2.69002 2.63293 2.80719 2.76913 2.69923 2.69650 2.66588 2.07161 2.66564 2.06498 2.72850 2.08053 2.61033 2.08186 2.06298 2.67210 2.07089 2.67256 2.07064 2.65952 2.06958 2.66341 2.07350 2.07062 2.67873 2.07061 2.67296 2.07017 2.07022 1.86446 2.09230 2.12989 2.06058 2.07385 2.03528 2.17402 2.14892 2.07372 2.06054 2.11428 2.08467 2.08350 2.10732 2.08787 2.08800 2.28437 2.00340 1.99537 2.21426 2.01377 2.05516 2.11106 2.05666 2.11545 2.09707 2.08931 2.09670 2.10447 2.08486 2.09385 2.10696 2.09190 2.08433 2.11500 2.07737 2.09082 2.08248 2.10007 2.10059 2.07439 2.00876 2.20003 2.10239 2.09013 2.09066 2.09453 2.09320 2.09546 2.08695 2.09734 2.09889 0.00469 -3.13371 0.65954 -2.47401 -2.45078 0.69886 -3.09554 0.08721 0.01601 -3.08443 3.09127 -0.05067 -0.01959 3.12166 -3.08895 0.06290 0.04391 -3.08743 -3.09131 0.05375 0.05885 -3.07928 0.00478 -3.13711 -3.13766 0.00363 3.14107 0.00004 0.00032 -3.14071 -3.14125 0.00091 -0.00046 -3.14149 -0.00251 -3.12789 3.09796 -0.02742 0.00981 -3.13382 -3.13144 0.00812 -3.13156 0.00423 -0.00019 3.13560 -3.13855 0.00904 0.00335 -3.13225 -0.00774 -3.13817 3.11757 -0.01286 0.00413 3.13456 -3.13541 -0.00499 -0.00010 -3.14157 3.14093 -0.00053 0.00038 -3.14114 3.14141 -0.00012 0.00002 3.14159 3.14148 -0.00013 -0.00015 3.14146 3.14137 -0.00020 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00005 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -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 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00003 -0.00002 0.00005 0.00004 0.00004 0.00003 0.00001 0.00000 -0.00004 -0.00006 -0.00001 -0.00001 -0.00003 0.00006 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00012 -0.00010 -0.00003 0.00004 -0.00015 0.00011 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00003 0.00005 -0.00008 0.00007 -0.00003 -0.00004 -0.00004 0.00000 0.00004 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00005 -0.00008 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00018 -0.00029 -0.00001 -0.00017 0.00011 0.00010 0.00010 -0.00002 -0.00002 -0.00014 -0.00009 -0.00002 0.00003 0.00039 -0.00003 0.00009 -0.00033 0.00319 0.00296 0.00348 0.00325 -0.00005 -0.00013 -0.00001 -0.00010 0.00003 0.00001 -0.00001 -0.00002 0.00001 -0.00004 0.00004 -0.00001 0.00006 0.00001 0.00005 0.00000 0.00002 0.00003 -0.00003 -0.00003 -0.00044 -0.00062 -0.00003 -0.00021 0.00003 0.00022 0.00012 0.00031 -0.00005 -0.00005 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00007 -0.00003 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00005 0.00005 0.00002 0.00002 2.67509 1.88166 2.37989 2.82771 2.69207 2.69000 2.63290 2.80725 2.76914 2.69922 2.69650 2.66587 2.07161 2.66564 2.06501 2.72851 2.08054 2.61033 2.08186 2.06298 2.67211 2.07089 2.67256 2.07064 2.65953 2.06959 2.66341 2.07350 2.07062 2.67873 2.07061 2.67297 2.07017 2.07022 1.86448 2.09243 2.12979 2.06056 2.07389 2.03513 2.17413 2.14890 2.07372 2.06056 2.11430 2.08465 2.08351 2.10735 2.08791 2.08792 2.28445 2.00336 1.99534 2.21422 2.01377 2.05520 2.11104 2.05668 2.11545 2.09707 2.08930 2.09671 2.10446 2.08484 2.09388 2.10695 2.09191 2.08433 2.11499 2.07737 2.09082 2.08246 2.10007 2.10060 2.07441 2.00882 2.19995 2.10239 2.09012 2.09067 2.09452 2.09320 2.09546 2.08695 2.09735 2.09889 0.00472 -3.13389 0.65925 -2.47402 -2.45095 0.69897 -3.09544 0.08731 0.01599 -3.08445 3.09114 -0.05075 -0.01961 3.12169 -3.08856 0.06288 0.04400 -3.08776 -3.08812 0.05670 0.06233 -3.07603 0.00474 -3.13725 -3.13767 0.00353 3.14110 0.00005 0.00031 -3.14074 -3.14124 0.00087 -0.00042 -3.14150 -0.00246 -3.12788 3.09801 -0.02742 0.00983 -3.13380 -3.13147 0.00809 -3.13200 0.00360 -0.00022 3.13539 -3.13853 0.00925 0.00346 -3.13194 -0.00780 -3.13822 3.11756 -0.01286 0.00415 3.13457 -3.13540 -0.00498 -0.00011 -3.14158 3.14094 -0.00053 0.00032 -3.14117 3.14139 -0.00010 0.00000 3.14157 3.14147 -0.00014 -0.00010 3.14151 3.14139 -0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000009 0.007638 0.001045 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.303565e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 17 17 18 18 19 16 33 16 4 6 7 8 16 9 13 14 11 20 12 21 10 22 10 23 24 15 25 15 26 17 27 18 28 29 19 30 19 31 32 1.4156 0.9957 1.2594 1.4964 1.4246 1.4235 1.3933 1.4855 1.4654 1.4284 1.4269 1.4107 1.0962 1.4106 1.0927 1.4439 1.101 1.3813 1.1017 1.0917 1.414 1.0959 1.4143 1.0957 1.4074 1.0952 1.4094 1.0973 1.0957 1.4175 1.0957 1.4145 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 4 4 6 3 3 8 9 9 13 3 3 11 3 3 12 4 4 10 5 5 10 8 8 9 6 6 15 7 7 15 5 5 17 5 5 18 11 11 12 1 1 2 13 13 19 14 14 19 17 17 18 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 33 6 7 7 8 16 16 13 14 14 11 20 20 12 21 21 10 22 22 10 23 23 9 24 24 15 25 25 15 26 26 17 27 27 18 28 28 12 29 29 2 4 4 19 30 30 19 31 31 18 32 32 106.8256 119.8801 122.0338 118.0628 118.8228 116.613 124.5624 123.1242 118.8153 118.0604 121.1396 119.443 119.3759 120.7406 119.626 119.6334 130.885 114.7863 114.3265 126.8676 115.3802 117.7521 120.955 117.8379 121.2062 120.153 119.7084 120.132 120.5775 119.4539 119.9685 120.7197 119.8572 119.4231 121.1807 119.0243 119.795 119.3171 120.3249 120.3549 118.8536 115.0937 126.0524 120.4583 119.7554 119.7863 120.0075 119.9313 120.0612 119.5734 120.1688 120.2578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 6 6 7 7 4 4 7 7 4 4 6 6 3 3 16 16 3 3 8 8 13 13 14 14 9 9 14 14 9 9 13 13 3 3 20 20 3 3 21 21 4 4 22 22 5 5 23 23 6 6 25 25 7 7 26 26 5 5 27 27 5 5 28 28 13 13 30 30 14 14 31 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 16 16 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 16 16 16 16 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 2 4 8 16 8 16 11 20 11 20 12 21 12 21 10 22 10 22 1 2 1 2 10 23 10 23 17 27 17 27 18 28 18 28 15 25 15 25 15 26 15 26 9 24 9 24 8 24 8 24 12 29 12 29 11 29 11 29 19 30 19 30 19 31 19 31 18 32 18 32 17 32 17 0.2686 -179.5482 37.7887 -141.7501 -140.4194 40.0418 -177.3613 4.9965 0.9173 -176.7249 177.1169 -2.903 -1.1224 178.8577 -176.9836 3.604 2.5156 -176.8967 -177.119 3.0795 3.3717 -176.4299 0.274 -179.7433 -179.7747 0.208 179.9701 0.002 0.0184 -179.9496 -179.9803 0.0522 -0.0265 -179.994 -0.144 -179.2148 177.4998 -1.5711 0.562 -179.5548 -179.4182 0.4651 -179.4254 0.2422 -0.0109 179.6567 -179.8259 0.5177 0.1918 -179.4646 -0.4436 -179.804 178.6234 -0.7371 0.2368 179.597 -179.6458 -0.2856 -0.0059 -179.9988 179.9622 -0.0306 0.022 -179.9742 179.9893 -0.007 0.0009 179.9997 179.9937 -0.0075 -0.0088 179.9924 179.9875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.1806999999999 AuxInfo=1/0/N:19,15,17,18,11,12,10,13,14,9,6,7,8,5,3,4,16,1,2/E:(3,4)(5,6)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:33OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s3;s3;s4;s5;s8s9;s6;s7;s5;s5;s11s12;s1s2s4;s13;s14;s17s18;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.233830 0.000000 3.487623 3.079416 0.000000 2.364537 2.441944 1.478845 0.000000 5.040131 6.081444 6.289299 4.958381 0.000000 4.323506 4.378287 1.404328 2.494908 6.822018 0.000000 4.235460 3.034675 1.404626 2.500966 7.265744 2.431375 0.000000 2.961620 3.498939 2.476377 1.346723 3.831843 3.073351 3.596121 0.000000 4.300788 5.186395 4.922826 3.688792 1.471300 5.414710 5.936401 2.456720 0.000000 2.998664 3.952193 3.851045 2.489108 2.480663 4.478525 4.880651 1.460741 1.342944 0.000000 5.562394 5.339839 2.424427 3.776610 8.159603 1.397321 2.799927 4.411911 6.727402 5.844054 0.000000 5.494617 4.311833 2.424043 3.779799 8.531027 2.800069 1.396227 4.788045 7.150727 6.155140 2.422093 0.000000 4.976973 5.897515 6.780248 5.351687 1.404710 7.521065 7.606736 4.471538 2.505900 3.046833 8.880170 8.951082 0.000000 6.239733 7.427911 7.350735 6.103394 1.406569 7.693797 8.413989 4.877268 2.483494 3.647873 8.995650 9.614839 2.428570 0.000000 6.059732 5.315961 2.800040 4.278801 8.927660 2.423843 2.423525 5.119698 7.494442 6.563293 1.398451 1.399128 9.521073 9.876406 0.000000 1.379268 1.209057 2.492112 1.485997 5.289981 3.639785 3.004941 2.492881 4.307313 2.996375 4.799959 4.340036 5.306142 6.566804 5.085346 0.000000 6.124181 7.112312 8.161474 6.720097 2.427885 8.885733 8.981305 5.851460 3.783174 4.410072 10.253555 10.334708 1.397502 2.798177 10.912313 6.578957 0.000000 7.181714 8.419199 8.637805 7.328908 2.428289 9.029529 9.670984 6.164257 3.767453 4.841577 10.351152 10.911438 2.798428 1.396117 11.220913 7.626762 2.420949 0.000000 7.134971 8.284937 8.997457 7.596967 2.805564 9.563953 9.925837 6.577486 4.276720 5.152034 10.923194 11.238640 2.423736 2.423574 11.693801 7.635162 1.397992 1.399339 0.000000 4.291351 4.858381 2.165954 2.707567 6.375566 1.088748 3.418899 2.910601 5.014127 4.171032 2.158986 3.888751 7.190670 7.112955 3.410084 3.910261 8.510696 8.442459 9.068940 0.000000 4.127201 2.423951 2.166791 2.713624 7.187999 3.421195 1.093566 3.825589 5.966459 4.902086 3.893415 2.165150 7.342133 8.432730 3.416393 2.786303 8.680021 9.616228 9.728649 4.321056 0.000000 3.999119 4.434319 2.689049 2.112211 4.145969 2.896269 3.833456 1.098476 2.680476 2.178788 4.112878 4.814823 5.035674 4.968439 4.930491 3.480567 6.390285 6.336151 6.946992 2.631175 4.255190 0.000000 5.111373 5.805071 5.037670 4.035486 2.171295 5.374444 6.040475 2.714407 1.094376 2.131013 6.583424 7.133503 3.367161 2.730433 7.371246 4.932634 4.539142 4.090669 4.830269 4.965610 6.173262 2.486886 0.000000 2.300824 3.584897 4.202700 2.736007 2.744807 4.941437 5.158264 2.179854 2.131941 1.097029 6.324832 6.494053 2.860965 3.988771 6.992826 2.680171 4.136207 4.978203 5.041210 4.665078 5.058826 3.112937 3.111822 0.000000 6.341849 6.343991 3.410919 4.649598 8.730481 2.156544 3.888815 5.124552 7.309505 6.513901 1.088901 3.408970 9.554912 9.441967 2.159458 5.719915 10.905553 10.804535 11.475727 2.483638 4.982279 4.695068 7.091723 7.032964 0.000000 6.236631 4.754150 3.410692 4.654350 9.340241 3.889386 2.155487 5.693335 7.991960 7.004845 3.409500 1.089320 9.671520 10.470819 2.160794 5.024449 11.040612 11.743843 12.004904 4.978055 2.489411 5.760700 7.981395 7.302202 4.308968 0.000000 4.317060 5.000721 6.254649 4.813346 2.165420 7.152839 6.947526 4.155039 2.729837 2.835517 8.495272 8.322437 1.089011 3.417159 9.013420 4.556416 2.157887 3.887410 3.409210 6.957724 6.570424 4.886507 3.672207 2.449125 9.259086 8.975215 0.000000 6.615067 7.825828 7.309422 6.200957 2.166928 7.469435 8.441175 4.897948 2.692597 3.895615 8.706153 9.548034 3.416596 1.088540 9.668051 6.880295 3.886711 2.156040 3.408738 6.810017 8.588531 4.761397 2.567525 4.438589 9.047634 10.449140 4.319276 0.000000 7.106741 6.308259 3.888549 5.367295 9.976803 3.409693 3.409032 6.184412 8.532684 7.634616 2.159787 2.160091 10.594661 10.894154 1.088510 6.142903 11.987601 12.250511 12.753785 4.308148 4.314501 5.931009 8.355584 8.079338 2.487533 2.488534 10.091798 10.642461 0.000000 6.419529 7.283315 8.703521 7.244603 3.413677 9.534145 9.420527 6.523018 4.660178 5.106964 10.900085 10.799872 2.156804 3.887299 11.476376 6.898988 1.089129 3.408355 2.159208 9.229729 9.012619 7.166597 5.472694 4.671443 11.609409 11.441292 2.481628 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2.627746 3.857041 1.100970 2.614196 2.146283 3.872532 4.788028 5.025522 4.905449 4.803583 3.494924 6.383445 6.293461 6.931430 2.262330 4.383530 0.000000 4.930608 6.306164 4.887035 4.040864 2.178269 4.850192 6.127720 2.650103 1.101671 2.130485 6.032083 7.096149 3.491580 2.637673 7.063686 5.080618 4.642944 4.045672 4.871316 4.199735 6.515540 2.324784 0.000000 2.105910 4.130713 4.333842 2.866964 2.836192 5.036769 5.359280 2.179134 2.159274 1.091683 6.435744 6.688664 2.821804 4.239150 7.157264 2.923266 4.189560 5.253465 5.238880 4.716918 5.311899 3.109613 3.113561 0.000000 7.075347 6.113089 3.457233 4.700775 8.292534 2.173333 3.919960 5.023278 6.873553 6.355428 1.095868 3.437045 9.261224 8.913122 2.180851 5.876295 10.601753 10.302487 11.080479 2.491708 5.012569 4.398020 6.343586 7.111451 0.000000 6.448635 4.634163 3.450833 4.722227 9.605421 3.910877 2.170360 5.812942 8.194837 7.178969 3.435875 1.095733 10.194255 10.593223 2.179203 5.092292 11.591152 11.946456 12.408079 5.006350 2.489714 5.781687 8.065850 7.516516 4.346197 0.000000 3.814361 6.070580 6.491447 5.035791 2.190256 7.092854 7.518418 4.193352 2.788186 2.789224 8.493831 8.850106 1.095176 3.445983 9.290416 4.956296 2.166658 3.924191 3.439575 6.624757 7.412473 4.911939 3.868120 2.170281 9.078211 9.665907 0.000000 6.797320 8.484527 7.246641 6.343553 2.181597 7.138172 8.475757 4.952868 2.685252 4.066404 8.249365 9.426969 3.442568 1.097251 9.334105 7.231142 3.916217 2.174235 3.438908 6.393018 8.821963 4.675381 2.359697 4.735427 8.420432 10.386556 4.354717 0.000000 7.663307 6.117431 3.953410 5.448789 9.878113 3.442417 3.446388 6.210078 8.413204 7.652563 2.182799 2.183339 10.715760 10.649531 1.095725 6.289765 12.109672 12.054251 12.732109 4.341818 4.343053 5.803619 8.013923 8.246405 2.517398 2.515338 10.372545 10.235250 0.000000 6.186310 8.475681 8.959112 7.517432 3.454808 9.482128 9.996335 6.594012 4.711769 5.154150 10.872762 11.321952 2.170691 3.914683 11.728294 7.411228 1.095717 3.439865 2.180167 8.920690 9.867931 7.178433 5.614673 4.656732 11.380064 12.135266 2.489172 5.011934 12.800960 0.000000 8.368176 10.350019 9.531386 8.459238 3.459990 9.528122 10.745379 7.112018 4.663398 5.952877 10.695442 11.789562 3.924556 2.174241 11.775086 9.098968 3.441997 1.095485 2.180185 8.762312 10.975706 7.031190 4.718610 6.284209 10.875711 12.727627 5.019676 2.501243 12.702432 4.347536 0.000000 8.134031 10.353805 10.242740 8.935735 3.951097 10.510456 11.389416 7.758276 5.415643 6.367961 11.820155 12.605549 3.443407 3.439624 12.811246 9.178647 2.184113 2.182315 1.095512 9.814400 11.421074 8.026419 5.945450 6.261347 12.158725 13.488770 4.340897 4.345065 13.827252 2.512390 2.515244 0.000000 0.995735 2.316432 4.486661 3.275555 5.728377 5.665208 4.880656 3.862097 5.068293 3.773485 6.883913 6.253169 5.328010 7.150198 7.142559 1.952280 6.471828 8.041238 7.753222 5.800410 4.363335 4.948535 5.898305 2.952231 7.791746 6.784467 4.323509 7.681769 8.196269 6.526228 9.110256 8.653531 0.000000 0.8827005 0.1399075 0.1227074 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= 209 209 209 209 209 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8478 LenP2D= 27320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 9.82D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 207 207 207 208 208 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -805.241937147504 -805.280947154070 -0.039010006566 -805.449583810932 -0.168636656862 -804.792500645484 0.657083165448 -805.508189393480 -0.715688747996 -805.561490055139 -0.053300661659 -805.565831221225 -0.004341166086 -805.566101667012 -0.000270445787 -805.566173503625 -0.000071836613 -805.566235296490 -0.000061792865 -805.566234239694 0.000001056796 -805.566235688328 -0.000001448635 -805.566235694995 -0.000000006667 -805.566235744620 -0.000000049625 -805.566235746868 -0.000000002248 -805.566235747079 -0.000000000211 -805.566235747142 -0.000000000064 -805.566235747137 0.000000000005 -805.566235747 18 8.024268227755e+02 -4.311441494483e+03 1.485834744386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.62831843e-01 -4.45377837e-01 -2.78396653e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016053038 -0.005198275 -0.026719380 0.032367212 0.048563807 0.041284207 -0.009613635 0.003382440 0.001228037 0.023386050 0.009297625 -0.000979510 0.012879613 -0.005577509 0.002279591 -0.002915180 -0.006420301 -0.002673961 0.001296934 0.010669070 0.005176150 -0.026527373 -0.011759066 -0.002226788 -0.023014673 -0.010295483 0.004653529 0.025555819 0.010089886 -0.005002681 0.002536560 -0.009059917 -0.004757237 0.006254747 0.005270778 0.005747832 0.001633617 0.008214160 -0.001415789 -0.001854935 -0.005677441 0.002380603 0.010588523 -0.003600857 0.001308784 -0.025131907 -0.032955904 -0.023297199 -0.000959685 0.010755474 0.000430603 -0.006844599 -0.008269254 -0.002276129 -0.010981160 0.001985511 -0.001301309 -0.003503164 -0.001331003 -0.002998620 -0.000452598 -0.000155198 0.000217092 0.002267784 0.000812385 0.002633216 0.004687827 -0.004516076 -0.001322903 -0.002634359 -0.000832047 0.001742922 0.001569559 -0.003742271 -0.002509978 0.002675543 0.001971085 0.002800517 0.003289104 0.002403087 0.001852068 0.002363668 -0.004759200 -0.000324477 0.004751603 -0.001640349 0.000329235 -0.001537517 0.004295720 0.000804386 -0.003218410 -0.003254782 -0.000992864 -0.004911096 0.001137557 -0.000164948 0.002049166 0.000196348 0.004095000 0.048563807 0.011417553 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -805.587016433324 -805.587080901575 -0.000064468251 -805.587079196772 0.000001704803 -805.587117126551 -0.000037929779 -805.587116278913 0.000000847638 -805.587117444239 -0.000001165326 -805.587117465837 -0.000000021598 -805.587117479323 -0.000000013486 -805.587117479737 -0.000000000414 -805.587117480141 -0.000000000404 -805.587117480136 0.000000000005 -805.587117480 11 8.014540442526e+02 -4.275514942792e+03 1.468478966983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806674 -18.759958 -10.034587 -9.934193 -9.929752 -9.928614 -9.925064 -9.920083 -9.918922 -9.918206 -9.917939 -9.917642 -9.917215 -9.912957 -9.906011 -9.905612 -9.905271 -9.903198 -9.901319 -1.010889 -0.927244 -0.791610 -0.782579 -0.752423 -0.724091 -0.687372 -0.684080 -0.672681 -0.654109 -0.607315 -0.575128 -0.559110 -0.549334 -0.539251 -0.514705 -0.501415 -0.477278 -0.460260 -0.447147 -0.430473 -0.417944 -0.408818 -0.402777 -0.398199 -0.389121 -0.386196 -0.382245 -0.378870 -0.368943 -0.360566 -0.352013 -0.345556 -0.325329 -0.317895 -0.316442 -0.305570 -0.303223 -0.301868 -0.296859 -0.272893 -0.261169 -0.238250 -0.232695 -0.228799 -0.220823 -0.191644 -0.114732 -0.052850 -0.046752 -0.039766 -0.034166 0.005353 0.042754 0.049537 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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 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.460015 -0.248613 0.360359 0.090197 0.477182 -0.412072 -0.360858 -0.258492 -0.316182 -0.222650 -0.234193 -0.236643 -0.383779 -0.392084 -0.241202 0.087495 -0.236930 -0.237839 -0.237558 0.243520 0.256893 0.228592 0.218106 0.298463 0.225119 0.226543 0.233265 0.230557 0.228975 0.228985 0.230314 0.232717 0.381825 0.00000 -1.24082954e+00 -5.80506806e-01 1.52868967e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1539 -1.4755 0.3886 3.5036 -97.6708 -98.0124 -116.3610 -8.4107 4.6399 0.8457 6.3440 6.0023 -12.3463 -8.4107 4.6399 0.8457 -85.0114 4.0680 9.5829 -36.3885 -46.7840 29.9277 9.0928 3.5583 -0.9137 27.9230 -8408.3386 -1262.1290 -237.0837 -214.7636 139.2743 -133.4368 38.6515 -52.3023 49.7039 -1755.5221 -1793.3676 -281.7210 35.0792 -24.6412 -14.5672 0 -805.5871175 8.137E-9 9.338E-6 4.7165916,4.4625777,-9.1791693,-6.2531155,3.4496551,0.6287529 C01 [X(C17H14O2)] -1.2408295 -0.5805068 0.152869 @ 0.000008211 0.000019727 0.000002981 -0.000031559 -0.000013951 -0.000004907 -0.000011312 0.000020959 0.000004133 -0.000006719 -0.000043288 0.000003068 -0.000007627 0.000000829 -0.000004328 0.000018083 -0.000011019 0.000004477 -0.000005320 0.000002291 -0.000003751 -0.000004917 0.000018273 -0.000001877 0.000006826 -0.000009122 -0.000005577 -0.000005646 -0.000004533 -0.000012534 -0.000003598 0.000004649 -0.000002913 0.000003954 -0.000002820 -0.000002238 0.000010364 -0.000005734 0.000000480 0.000005288 -0.000001471 0.000006830 0.000003321 0.000006526 0.000008418 0.000029471 0.000032906 -0.000011163 -0.000007854 -0.000004989 -0.000002336 0.000000547 -0.000006702 -0.000003951 0.000001992 0.000001236 -0.000000903 -0.000000671 0.000002625 0.000000789 0.000002240 0.000001280 0.000003189 0.000001122 0.000000782 0.000006970 -0.000001248 -0.000002835 0.000006433 -0.000002487 -0.000007822 0.000007458 0.000001113 0.000001409 0.000002075 -0.000001957 0.000007861 0.000002721 -0.000000511 -0.000000746 -0.000002593 0.000001692 -0.000002427 0.000000402 0.000000917 0.000003373 0.000002207 0.000000174 -0.000002894 -0.000003225 0.000000381 -0.000003747 -0.000000138 -0.000001189 -0.000005694 -0.000000026 -0.000003081 0.000005068 -0.000000172 236.1806999999999 AuxInfo=1/0/N:19,15,17,18,11,12,10,13,14,9,6,7,8,5,3,4,16,1,2/E:(3,4)(5,6)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:33OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s3;s3;s4;s5;s8s9;s6;s7;s5;s5;s11s12;s1s2s4;s13;s14;s17s18;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000218067 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:19,15,17,18,11,12,10,13,14,9,6,7,8,5,3,4,16,1,2/E:(3,4)(5,6)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:33OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s3;s3;s4;s5;s8s9;s6;s7;s5;s5;s11s12;s1s2s4;s13;s14;s17s18;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14825.inp" -scrdir="/scratch/" chk=000218067-Freq.chk nprocshared=4 mem=3GB #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 000218067 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000024 0.021092 0.006565 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.044894e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1199.9948076987 218 512 218 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:19,15,17,18,11,12,10,13,14,9,6,7,8,5,3,4,16,1,2/E:(3,4)(5,6)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:33OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s3;s3;s4;s5;s8s9;s6;s7;s5;s5;s11s12;s1s2s4;s13;s14;s17s18;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.304486 0.000000 3.802066 2.915274 0.000000 2.448317 2.448447 1.496391 0.000000 4.933974 6.893198 6.336583 5.115896 0.000000 4.915692 4.176129 1.424585 2.528365 6.582752 0.000000 4.404016 2.912634 1.423494 2.554451 7.523528 2.442084 0.000000 2.880299 3.713240 2.488111 1.393284 3.850937 2.985703 3.709678 0.000000 4.146872 5.813207 4.921693 3.796139 1.465361 5.137525 6.135514 2.458568 0.000000 2.817128 4.441587 3.889822 2.580595 2.546410 4.379419 5.048060 1.443860 1.381329 0.000000 6.201635 5.125258 2.469432 3.831308 7.892564 1.410720 2.824259 4.353128 6.440502 5.758271 0.000000 5.802790 4.159682 2.463510 3.845050 8.689646 2.815163 1.410597 4.874470 7.258163 6.278683 2.440884 0.000000 4.723295 6.914160 6.953427 5.572400 1.428374 7.396541 8.059548 4.517206 2.544619 3.076014 8.769526 9.333006 0.000000 6.338487 8.225920 7.368861 6.285915 1.426925 7.429162 8.584850 4.938454 2.489786 3.799892 8.645539 9.653410 2.448245 0.000000 6.582533 5.126888 2.857688 4.353134 8.860908 2.448177 2.453483 5.143501 7.398259 6.586831 1.414014 1.414258 9.657155 9.689041 0.000000 1.415589 1.259405 2.537211 1.485501 5.645782 3.756604 3.045389 2.548779 4.556807 3.184212 4.942811 4.424480 5.735688 6.969726 5.220584 0.000000 5.975685 8.220234 8.360714 6.975553 2.464692 8.780503 9.459804 5.919713 3.824981 4.480894 10.146552 10.737404 1.407357 2.818966 11.055766 7.074822 0.000000 7.322349 9.353186 8.712595 7.561114 2.470839 8.811490 9.914235 6.250969 3.794081 5.009779 10.042966 11.020091 2.829073 1.409415 11.086824 8.110460 2.447289 0.000000 7.173301 9.356446 9.156134 7.864143 2.855588 9.419491 10.311465 6.670018 4.320180 5.289778 10.729332 11.517641 2.452052 2.445650 11.715919 8.161672 1.417522 1.414470 0.000000 4.978271 4.659091 2.183237 2.732262 5.948197 1.096246 3.437592 2.747493 4.548570 3.968839 2.170050 3.910705 6.829522 6.712237 3.436606 4.033702 8.174382 8.080318 8.734724 0.000000 4.045998 2.426255 2.181357 2.776300 7.673962 3.436209 1.092743 4.016486 6.372647 5.188979 3.916919 2.169833 8.051224 8.821517 3.439226 2.780524 9.423577 10.092516 10.367556 4.346584 0.000000 3.972887 4.554288 2.596021 2.107025 4.079020 2.627745 3.857041 1.100970 2.614197 2.146283 3.872531 4.788028 5.025523 4.905449 4.803582 3.494924 6.383445 6.293462 6.931431 2.262329 4.383530 0.000000 4.930608 6.306164 4.887035 4.040864 2.178269 4.850192 6.127719 2.650103 1.101672 2.130485 6.032082 7.096149 3.491580 2.637673 7.063686 5.080618 4.642944 4.045672 4.871316 4.199735 6.515539 2.324784 0.000000 2.105910 4.130713 4.333842 2.866963 2.836192 5.036769 5.359279 2.179133 2.159273 1.091683 6.435744 6.688664 2.821804 4.239150 7.157264 2.923266 4.189561 5.253465 5.238880 4.716917 5.311899 3.109613 3.113561 0.000000 7.075346 6.113089 3.457233 4.700775 8.292534 2.173333 3.919961 5.023278 6.873553 6.355427 1.095868 3.437046 9.261224 8.913122 2.180851 5.876295 10.601753 10.302487 11.080479 2.491708 5.012569 4.398020 6.343586 7.111451 0.000000 6.448635 4.634163 3.450832 4.722228 9.605421 3.910877 2.170360 5.812942 8.194838 7.178969 3.435874 1.095732 10.194255 10.593223 2.179203 5.092293 11.591152 11.946456 12.408079 5.006350 2.489715 5.781687 8.065849 7.516515 4.346197 0.000000 3.814361 6.070580 6.491447 5.035791 2.190256 7.092854 7.518418 4.193352 2.788185 2.789224 8.493830 8.850106 1.095175 3.445983 9.290415 4.956296 2.166658 3.924191 3.439575 6.624757 7.412473 4.911940 3.868120 2.170281 9.078211 9.665907 0.000000 6.797320 8.484527 7.246642 6.343553 2.181597 7.138172 8.475757 4.952869 2.685252 4.066404 8.249365 9.426969 3.442568 1.097251 9.334105 7.231142 3.916216 2.174235 3.438908 6.393018 8.821963 4.675382 2.359697 4.735427 8.420432 10.386556 4.354717 0.000000 7.663307 6.117431 3.953410 5.448790 9.878114 3.442418 3.446389 6.210078 8.413205 7.652563 2.182799 2.183339 10.715760 10.649531 1.095725 6.289766 12.109672 12.054251 12.732109 4.341819 4.343054 5.803619 8.013923 8.246405 2.517398 2.515338 10.372545 10.235250 0.000000 6.186310 8.475681 8.959112 7.517432 3.454808 9.482128 9.996335 6.594012 4.711769 5.154151 10.872762 11.321952 2.170691 3.914683 11.728294 7.411229 1.095718 3.439866 2.180166 8.920690 9.867931 7.178434 5.614673 4.656733 11.380064 12.135266 2.489172 5.011934 12.800960 0.000000 8.368175 10.350019 9.531386 8.459237 3.459989 9.528121 10.745378 7.112018 4.663397 5.952877 10.695441 11.789562 3.924556 2.174240 11.775086 9.098967 3.441997 1.095485 2.180185 8.762311 10.975705 7.031190 4.718610 6.284209 10.875711 12.727626 5.019675 2.501243 12.702431 4.347536 0.000000 8.134031 10.353805 10.242740 8.935735 3.951097 10.510456 11.389416 7.758276 5.415643 6.367962 11.820154 12.605550 3.443407 3.439624 12.811246 9.178647 2.184113 2.182315 1.095512 9.814399 11.421074 8.026420 5.945450 6.261347 12.158725 13.488770 4.340897 4.345065 13.827252 2.512390 2.515245 0.000000 0.995735 2.316432 4.486660 3.275555 5.728378 5.665208 4.880655 3.862097 5.068293 3.773485 6.883913 6.253169 5.328010 7.150199 7.142559 1.952280 6.471829 8.041238 7.753223 5.800411 4.363334 4.948535 5.898305 2.952231 7.791746 6.784467 4.323510 7.681770 8.196269 6.526229 9.110256 8.653532 0.000000 C17H14O2 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 0 236.1806999999999 AuxInfo=1/0/N:19,15,17,18,11,12,10,13,14,9,6,7,8,5,3,4,16,1,2/E:(3,4)(5,6)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:33OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s3;s3;s4;s5;s8s9;s6;s7;s5;s5;s11s12;s1s2s4;s13;s14;s17s18;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8827005 0.1399075 0.1227074 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= 10153 NPrTT= 52444 LenC2= 8478 LenP2D= 27320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 9.82D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 208 208 208 208 208 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -805.280375220792 -805.378688706699 -0.098313485907 -805.427414165153 -0.048725458454 -804.894285517585 0.533128647568 -805.543742248476 -0.649456730891 -805.575596010324 -0.031853761848 -805.585407433043 -0.009811422718 -805.586909410913 -0.001501977870 -805.586999692520 -0.000090281608 -805.587008800027 -0.000009107507 -805.587083456519 -0.000074656491 -805.587083232785 0.000000223734 -805.587083736403 -0.000000503619 -805.587083812139 -0.000000075735 -805.587083877202 -0.000000065063 -805.587083880360 -0.000000003158 -805.587083880593 -0.000000000233 -805.587083880680 -0.000000000087 -805.587083880661 0.000000000019 -805.587083881 19 8.014542754746e+02 -4.275515335025e+03 1.468479167971e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185791. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.00D-14 1.00D-09 XBig12= 2.51D+03 4.61D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.00D-14 1.00D-09 XBig12= 5.37D+02 4.95D+00. 99 vectors produced by pass 2 Test12= 1.00D-14 1.00D-09 XBig12= 2.64D+00 1.32D-01. 99 vectors produced by pass 3 Test12= 1.00D-14 1.00D-09 XBig12= 1.32D-03 3.15D-03. 77 vectors produced by pass 4 Test12= 1.00D-14 1.00D-09 XBig12= 2.23D-07 3.54D-05. 13 vectors produced by pass 5 Test12= 1.00D-14 1.00D-09 XBig12= 3.16D-11 6.21D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.00D-09 XBig12= 4.28D-15 5.62D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 488 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 482.869 16.476 194.864 4.687 5.296 87.679 1025.485 129.845 425.623 7.087 14.407 145.377 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2130.900S 2017-11-29T18:35:29.000+01:00 -18.80668 -18.75996 -10.03459 -9.93419 -9.92975 -9.92861 -9.92506 -9.92008 -9.91892 -9.91820 -9.91793 -9.91764 -9.91721 -9.91296 -9.90601 -9.90560 -9.90526 -9.90320 -9.90132 -1.01089 -0.92725 -0.79161 -0.78257 -0.75242 -0.72409 -0.68737 -0.68408 -0.67268 -0.65411 -0.60731 -0.57513 -0.55911 -0.54933 -0.53925 -0.51470 -0.50141 -0.47727 -0.46025 -0.44715 -0.43047 -0.41794 -0.40882 -0.40278 -0.39820 -0.38912 -0.38619 -0.38224 -0.37887 -0.36894 -0.36057 -0.35201 -0.34555 -0.32533 -0.31789 -0.31644 -0.30557 -0.30322 -0.30187 -0.29686 -0.27290 -0.26117 -0.23825 -0.23270 -0.22880 -0.22082 -0.19164 -0.11473 -0.05285 -0.04675 -0.03976 -0.03417 0.00536 0.04275 0.04954 0.08201 0.09323 0.09726 0.10315 0.10796 0.11520 0.12276 0.12564 0.13162 0.13525 0.14131 0.14513 0.15620 0.16300 0.17057 0.18240 0.19219 0.19886 0.21440 0.21594 0.22210 0.22988 0.23181 0.24907 0.25030 0.25526 0.26345 0.26754 0.26906 0.28237 0.28895 0.29030 0.30136 0.30798 0.31136 0.31953 0.32949 0.33257 0.34018 0.34395 0.34882 0.35217 0.35321 0.35726 0.36521 0.37261 0.37665 0.38144 0.38421 0.38840 0.39619 0.39785 0.40749 0.41313 0.41473 0.41612 0.42494 0.42981 0.43319 0.44107 0.44260 0.45424 0.47257 0.48066 0.48177 0.49045 0.49793 0.51337 0.51518 0.52258 0.54651 0.55320 0.57975 0.59656 0.59984 0.61288 0.61637 0.63074 0.63279 0.64355 0.65612 0.66058 0.66954 0.68366 0.69393 0.72101 0.73714 0.75472 0.78600 0.80750 0.82690 0.86966 0.88062 0.89239 0.89992 0.91147 0.92720 0.93486 0.94306 0.96221 0.97768 0.98622 0.99130 1.02250 1.04492 1.05258 1.07417 1.09863 1.11421 1.12666 1.13578 1.17411 1.18230 1.19144 1.22879 1.25995 1.28219 1.32321 1.33412 1.41934 1.45069 1.49499 1.52017 1.59137 1.74235 22.25455 22.37755 22.45892 22.49903 22.54249 22.54804 22.55778 22.56505 22.60619 22.63014 22.67097 22.67944 22.68285 22.74609 22.76005 22.77669 22.78007 41.46435 41.55561 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 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.460026 -0.248603 0.360304 0.090141 0.477251 -0.411925 -0.360892 -0.258409 -0.316170 -0.222665 -0.234238 -0.236633 -0.383806 -0.392076 -0.241165 0.087428 -0.236922 -0.237859 -0.237570 0.243506 0.256885 0.228590 0.218096 0.298476 0.225132 0.226533 0.233259 0.230555 0.228958 0.228972 0.230319 0.232718 0.381837 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 O O C C C C C C C C C C C C C C C C C -0.078189 -0.248603 0.360304 0.090141 0.477251 -0.168419 -0.104008 -0.029819 -0.098074 0.075811 -0.009106 -0.010100 -0.150547 -0.161520 -0.012208 0.087428 -0.007950 -0.007540 -0.004852 0.00000 -1.25052559e+00 -5.66806096e-01 1.21819137e-01 4.82868734e+02 1.64758568e+01 1.94864374e+02 4.68691871e+00 5.29608932e+00 8.76785233e+01 -8.6557 -4.1659 -0.1719 -0.0001 0.0006 0.0006 27.3981 31.6327 43.0428 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3832 31.6309 43.0352 49.2308 66.5211 99.0038 124.2313 179.5341 194.3011 221.8920 243.8989 280.2956 346.6166 354.0215 360.5498 402.3185 406.1521 420.6954 476.1890 507.5958 517.6072 558.6258 603.8089 614.0718 616.8294 622.1158 649.9721 692.8518 699.0932 727.1015 747.0039 769.6729 778.5519 845.0180 845.1674 853.9329 884.4020 900.4210 917.4477 930.0180 936.5822 971.4461 979.7764 986.9032 987.8747 992.7114 995.3296 1009.0172 1025.2867 1028.7091 1061.2075 1083.2990 1088.2517 1173.4107 1173.6095 1187.3568 1190.6298 1198.8976 1226.1145 1238.3200 1265.7088 1292.2706 1318.8574 1324.6233 1337.3709 1370.3105 1380.4105 1389.4763 1433.5469 1439.9915 1479.7474 1484.0460 1562.7021 1578.9712 1582.2283 1595.6739 1606.2159 1614.6089 1623.0428 3076.1741 3084.1424 3120.8742 3121.7131 3129.4208 3131.1470 3141.6320 3143.8785 3152.3176 3160.2593 3167.3325 3180.6094 3181.5268 3510.5800 3.9908 6.4393 5.2102 6.0158 4.7184 5.3446 4.8789 3.4559 5.6118 4.5153 2.6644 5.4268 6.9860 4.7291 4.0235 2.8046 2.8822 4.0346 4.8004 2.7821 3.2639 5.1700 1.3851 6.3277 4.9346 4.4956 6.4639 1.7070 1.7571 3.4511 5.3531 1.7533 2.5070 1.2804 1.2480 4.2926 1.4318 4.5688 1.6306 1.5182 1.7660 1.3892 1.3952 6.1297 3.8854 1.4535 1.3073 1.1535 2.1858 2.4097 2.5783 1.6471 1.6230 1.0617 1.0694 2.2285 1.1242 1.1438 2.0258 1.7382 2.3205 1.4869 1.6430 1.3813 1.4517 3.0648 3.8374 4.4220 2.3316 2.3484 2.2225 2.3074 6.0990 5.3243 5.8047 5.2952 6.1490 6.6139 5.7617 1.0894 1.0877 1.0870 1.0850 1.0863 1.0881 1.0915 1.0939 1.0962 1.0990 1.1015 1.0961 1.0903 1.0637 0.0018 0.0038 0.0057 0.0086 0.0123 0.0309 0.0444 0.0656 0.1248 0.1310 0.0934 0.2512 0.4945 0.3492 0.3082 0.2675 0.2801 0.4207 0.6413 0.4223 0.5152 0.9506 0.2975 1.4058 1.1062 1.0251 1.6089 0.4828 0.5060 1.0750 1.7599 0.6120 0.8953 0.5387 0.5252 1.8442 0.6598 2.1824 0.8086 0.7737 0.9127 0.7724 0.7891 3.5175 2.2340 0.8439 0.7631 0.6919 1.3538 1.5024 1.7107 1.1388 1.1325 0.8613 0.8678 1.8510 0.9390 0.9686 1.7944 1.5704 2.1903 1.4630 1.6838 1.4279 1.5298 3.3907 4.3083 5.0300 2.8231 2.8691 2.8673 2.9942 8.7753 7.8210 8.5619 7.9437 9.3468 10.1589 8.9425 6.0740 6.0958 6.2380 6.2294 6.2679 6.2855 6.3470 6.3705 6.4183 6.4666 6.5107 6.5330 6.5026 7.7239 0.1012 0.4209 0.5505 0.7186 0.0899 0.8176 0.1137 0.1231 1.0532 0.4995 2.0605 1.6294 1.0370 0.6930 4.9393 0.1128 0.4513 11.6038 15.4368 4.1636 5.4437 20.6956 120.5441 1.7352 13.7442 25.9495 9.2222 51.2502 52.6284 3.9336 10.1061 51.7876 60.8824 0.0317 3.4306 0.4328 0.5439 51.0686 9.7369 2.2855 0.4119 2.0539 0.0736 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