Gaussian 09 GINC-KIMIK2067 CBGUSER 000255500 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 309.08269999999976 0 1 AuxInfo=1/0/N:21,18,19,14,15,13,17,12,10,7,8,20,16,6,9,11,2,1,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1/rA:30ClClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;;;s3s5s8;s6s7;s3s4s6;s7;s7;s8;s8;s1s12;s13;s14;s15;s2s16s17;s18s19;s10;s12;s13;s14;s15;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12621.inp" -scrdir="/scratch/" chk=000255500.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 000255500 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 1 2 3 3 4 5 5 6 6 7 7 7 8 8 8 10 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 21 16 20 9 11 11 6 9 10 11 10 12 13 9 14 15 22 16 23 17 24 18 25 19 26 20 20 27 21 28 21 29 30 1.7133 1.7113 1.4223 1.4388 1.1912 1.4395 1.3139 1.3436 1.5033 1.4652 1.4098 1.405 1.4576 1.4065 1.4067 1.1054 1.3937 1.0921 1.3977 1.0938 1.3963 1.0932 1.3953 1.0937 1.4025 1.3963 1.0923 1.3991 1.0897 1.3999 1.0897 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 5 5 10 10 10 12 9 9 14 3 3 5 6 6 7 3 3 4 7 7 16 7 7 17 8 8 18 8 8 19 1 1 12 13 13 20 14 14 21 15 15 21 2 2 16 18 18 19 3 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 20 20 20 21 21 21 11 9 10 11 11 12 13 13 14 15 15 5 8 8 7 22 22 4 6 6 16 23 23 17 24 24 18 25 25 19 26 26 12 20 20 20 27 27 21 28 28 21 29 29 16 17 17 19 30 30 106.7549 108.0392 122.219 107.1029 130.6625 117.7351 122.6647 119.5871 119.6496 120.0401 120.3102 113.5098 115.4559 131.0342 127.4367 117.5934 114.9595 118.2559 104.5815 137.156 119.5516 120.5913 119.8546 120.6011 120.3377 119.06 119.5359 119.9059 120.5582 119.6238 119.6484 120.7278 119.6412 119.8423 120.5164 119.5354 120.2621 120.2014 120.1686 119.8019 120.0295 120.1054 119.8644 120.0302 119.9188 119.876 120.2052 120.256 119.8878 119.8561 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 9 9 6 6 5 5 11 11 5 5 10 10 12 12 13 13 10 10 13 13 10 10 12 12 14 14 15 15 9 9 15 15 9 9 14 14 7 7 23 23 7 7 24 24 8 8 25 25 8 8 26 26 1 1 12 12 13 13 27 27 14 14 28 28 15 15 29 29 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 11 11 6 6 9 9 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 5 8 4 6 10 11 3 8 7 22 7 22 3 4 3 4 6 22 6 22 16 23 16 23 17 24 17 24 3 5 3 5 18 25 18 25 19 26 19 26 1 20 1 20 20 27 20 27 21 28 21 28 21 29 21 29 2 17 2 17 2 16 2 16 19 30 19 30 18 30 18 30 0.3479 -179.5532 178.3603 -0.8679 177.7922 -0.9145 0.3736 -179.7447 -178.4202 0.3402 -0.0498 178.7107 1.0902 -177.9101 -177.4674 3.5323 145.2047 -33.5836 -36.1167 145.0951 179.3812 -1.2025 0.6603 -179.9234 -178.94 1.4648 -0.2849 -179.8801 179.5897 -0.2902 -0.4368 179.6833 179.9828 -0.011 0.0094 -179.9844 -179.982 0.0072 -0.0087 179.9805 179.5561 -0.6063 0.1354 179.973 -0.1506 -179.7661 179.4498 -0.1657 -0.0051 -179.9976 179.9887 -0.0038 0.0037 179.9931 -179.9854 0.004 0.0766 -179.9919 -179.7607 0.1708 -179.8582 0.2103 -0.2425 179.826 0.0002 -179.9938 179.9927 -0.0013 0.0005 179.9946 -179.9888 0.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 180 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 30 30 30 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= 11628 NPrTT= 59119 LenC2= 9103 LenP2D= 28949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.76D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00665 0.01203 0.01281 0.01515 0.01751 0.01801 0.01876 0.01995 0.02013 0.02017 0.02062 0.02065 0.02066 0.02078 0.02095 0.02100 0.02103 0.02107 0.02110 0.02116 0.02122 0.02125 0.02131 0.02145 0.02562 0.02915 0.04706 0.15713 0.15850 0.15993 0.16000 0.16000 0.16000 0.16000 0.16002 0.16060 0.21528 0.21944 0.22002 0.22232 0.23266 0.23512 0.23752 0.24595 0.24646 0.24999 0.25001 0.25020 0.25206 0.25602 0.26558 0.28215 0.31014 0.33090 0.34159 0.34391 0.34436 0.34444 0.34515 0.34568 0.34781 0.34845 0.34871 0.34995 0.37324 0.37852 0.38226 0.40835 0.41184 0.41275 0.41691 0.42032 0.44896 0.44917 0.45384 0.45833 0.45893 0.46040 0.46393 0.48073 0.53323 0.59925 0.74319 1.01796 RFO step: Lambda=-1.21389760D-07. 1 2 0.00121415 0.00000073 0.00000075 0.00000063 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 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 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 3.42049 3.40849 2.70939 2.74749 2.34878 2.69130 2.50241 2.61824 2.82710 2.75238 2.70367 2.70387 2.75268 2.69003 2.68805 2.07744 2.65019 2.06933 2.65506 2.06513 2.65940 2.06856 2.66355 2.06765 2.67155 2.67032 2.06709 2.67825 2.06950 2.67446 2.06944 2.07037 1.84066 1.86697 2.08763 1.89918 2.29637 2.02795 2.19357 2.06166 2.08108 2.10774 2.09437 1.99552 2.04721 2.24045 2.32628 1.95236 2.00454 2.10662 1.82245 2.35411 2.11431 2.09343 2.07545 2.10026 2.09605 2.08687 2.09113 2.07425 2.11781 2.08991 2.08322 2.11006 2.07237 2.11664 2.09418 2.10640 2.09927 2.07751 2.09748 2.09160 2.09410 2.09817 2.09055 2.09446 2.11775 2.07588 2.08956 2.09531 2.09383 2.09405 0.00007 -3.14051 3.14105 -0.00048 3.14025 -0.00070 0.00040 3.14085 3.14044 -0.00097 -0.00196 3.13982 0.00073 -3.14078 -3.14012 0.00155 3.13664 -0.00515 -0.00461 3.13678 -3.14086 0.00027 0.00042 3.14155 -3.14147 0.00071 0.00047 -3.14054 -3.14040 0.00236 0.00158 -3.13884 -3.14115 0.00019 0.00005 3.14139 3.14090 -0.00094 -0.00030 3.14105 3.14034 -0.00100 -0.00079 3.14105 -0.00078 3.14150 3.14023 -0.00067 0.00020 3.14129 -3.14113 -0.00004 0.00030 3.14156 -3.14105 0.00021 0.00111 -3.14065 -3.14074 0.00069 -3.14155 0.00021 -0.00064 3.14111 -0.00021 3.14137 -3.14130 0.00028 -0.00005 3.14156 -3.14131 0.00030 0.00000 0.00001 0.00007 -0.00012 -0.00001 0.00005 -0.00005 -0.00002 0.00001 0.00000 0.00003 -0.00003 0.00001 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0.00002 -0.00006 -0.00004 0.00002 -0.00001 -0.00002 -0.00004 3.42051 3.40853 2.70961 2.74714 2.34883 2.69135 2.50233 2.61818 2.82717 2.75242 2.70371 2.70380 2.75266 2.69004 2.68803 2.07744 2.65019 2.06931 2.65508 2.06512 2.65938 2.06856 2.66353 2.06765 2.67156 2.67027 2.06708 2.67822 2.06949 2.67444 2.06942 2.07035 1.84076 1.86709 2.08770 1.89907 2.29641 2.02795 2.19356 2.06168 2.08108 2.10776 2.09435 1.99534 2.04717 2.24067 2.32627 1.95246 2.00445 2.10662 1.82251 2.35405 2.11428 2.09348 2.07542 2.10027 2.09602 2.08690 2.09114 2.07424 2.11781 2.08992 2.08322 2.11005 2.07236 2.11666 2.09417 2.10639 2.09927 2.07752 2.09749 2.09159 2.09410 2.09818 2.09056 2.09445 2.11776 2.07584 2.08958 2.09530 2.09384 2.09404 0.00075 -3.14081 3.14127 -0.00039 3.14121 0.00047 -0.00076 3.14079 -3.14151 -0.00046 -0.00099 3.14005 -0.00002 3.14148 -3.14063 0.00088 3.13685 -0.00418 -0.00460 3.13755 -3.14090 0.00024 0.00056 -3.14148 -3.14149 0.00059 0.00025 -3.14085 -3.13910 0.00254 0.00286 -3.13869 -3.14112 0.00020 0.00011 3.14144 3.14088 -0.00094 -0.00035 3.14102 3.14038 -0.00098 -0.00077 3.14106 -0.00064 -3.14158 3.14047 -0.00048 0.00017 3.14132 -3.14115 0.00000 0.00031 -3.14158 -3.14106 0.00024 0.00102 -3.14077 -3.14081 0.00059 -3.14157 0.00022 -0.00062 3.14117 -0.00022 3.14139 -3.14136 0.00025 -0.00003 3.14155 -3.14132 0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000020 0.004141 0.001214 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.924703e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 7 7 7 8 8 8 10 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 21 16 20 9 11 11 6 9 10 11 10 12 13 9 14 15 22 16 23 17 24 18 25 19 26 20 20 27 21 28 21 29 30 1.81 1.8037 1.4337 1.4539 1.2429 1.4242 1.3242 1.3855 1.496 1.4565 1.4307 1.4308 1.4567 1.4235 1.4225 1.0993 1.4024 1.095 1.405 1.0928 1.4073 1.0946 1.4095 1.0942 1.4137 1.4131 1.0939 1.4173 1.0951 1.4153 1.0951 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 5 5 10 10 10 12 9 9 14 3 3 5 6 6 7 3 3 4 7 7 16 7 7 17 8 8 18 8 8 19 1 1 12 13 13 20 14 14 21 15 15 21 2 2 16 18 18 19 3 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 20 20 20 21 21 21 11 9 10 11 11 12 13 13 14 15 15 5 8 8 7 22 22 4 6 6 16 23 23 17 24 24 18 25 25 19 26 26 12 20 20 20 27 27 21 28 28 21 29 29 16 17 17 19 30 30 105.4619 106.9695 119.6126 108.8151 131.5722 116.193 125.6826 118.1244 119.2371 120.7646 119.9984 114.3349 117.2966 128.3685 133.2862 111.8621 114.8518 120.7007 104.4186 134.8808 121.1412 119.9445 118.9143 120.3362 120.0951 119.5687 119.8131 118.8455 121.3414 119.7428 119.3596 120.8977 118.7381 121.2743 119.9876 120.6876 120.2796 119.0328 120.177 119.8399 119.9832 120.2163 119.7799 120.0038 121.338 118.9391 119.7229 120.0526 119.9674 119.9801 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 9 9 9 9 6 6 5 5 11 11 5 5 10 10 12 12 13 13 10 10 13 13 10 10 12 12 14 14 15 15 9 9 15 15 9 9 14 14 7 7 23 23 7 7 24 24 8 8 25 25 8 8 26 26 1 1 12 12 13 13 27 27 14 14 28 28 15 15 29 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 9 11 11 6 6 9 9 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 5 8 4 6 10 11 3 8 7 22 7 22 3 4 3 4 6 22 6 22 16 23 16 23 17 24 17 24 3 5 3 5 18 25 18 25 19 26 19 26 1 20 1 20 20 27 20 27 21 28 21 28 21 29 21 29 2 17 2 17 2 16 2 16 19 30 19 30 18 30 18 0.004 -179.9382 179.9688 -0.0275 179.9232 -0.0402 0.023 179.9574 -180.0663 -0.0554 -0.1125 179.8983 0.0419 180.0463 -179.9156 0.0888 179.7162 -0.2949 -0.2644 179.7245 -179.9578 0.0156 0.0243 -180.0022 -179.9929 0.0406 0.0268 -179.9396 -179.9319 0.1353 0.0906 -179.8422 -179.9748 0.0109 0.0028 179.9885 179.9601 -0.0539 -0.0172 179.9688 179.9282 -0.0575 -0.0455 179.9688 -0.045 -180.0051 179.9217 -0.0385 0.0117 179.9829 -179.9736 -0.0024 0.0171 -180.0019 -179.9687 0.0123 0.0635 -179.9461 -179.9512 0.0393 -179.9975 0.0118 -0.0368 179.9725 -0.0119 179.9874 -179.983 0.0162 -0.0027 179.9981 -179.9836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 309.08269999999976 AuxInfo=1/0/N:21,18,19,14,15,13,17,12,10,7,8,20,16,6,9,11,2,1,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1/rA:30ClClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;;;s3s5s8;s6s7;s3s4s6;s7;s7;s8;s8;s1s12;s13;s14;s15;s2s16s17;s18s19;s10;s12;s13;s14;s15;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.108643 0.000000 8.351970 8.463281 0.000000 6.938171 6.478916 2.261017 0.000000 7.486945 8.299525 2.289131 3.552101 0.000000 6.345370 6.904699 2.327960 2.511001 1.439546 0.000000 3.999435 4.512581 4.552947 3.377827 3.831510 2.519073 0.000000 9.892427 10.500903 2.435032 4.666236 2.522979 3.670438 6.188608 0.000000 8.501861 9.045581 1.422269 3.410901 1.313914 2.229372 4.745175 1.457559 0.000000 5.146910 5.976837 3.650631 3.259460 2.437228 1.343622 1.465231 4.896577 3.501287 0.000000 7.018736 7.028432 1.438847 1.191240 2.367521 1.503325 3.213967 3.650420 2.296303 2.587982 0.000000 2.690591 3.998399 5.781001 4.624895 4.838804 3.676161 1.409800 7.265730 5.860659 2.461120 4.483808 0.000000 4.504185 3.990024 4.653662 2.944522 4.532876 3.121229 1.405035 6.634864 5.188129 2.518587 3.232029 2.432633 0.000000 10.395259 11.312249 3.731720 5.876976 3.024781 4.413025 6.855724 1.406465 2.476061 5.444471 4.771666 7.803558 7.491336 0.000000 10.872119 11.220271 2.773873 4.976290 3.745066 4.650687 7.123599 1.406667 2.481124 5.962498 4.198079 8.269422 7.372455 2.440043 0.000000 1.713257 2.700016 6.830416 5.323683 6.142084 4.883145 2.422375 8.517658 7.085578 3.744236 5.449827 1.393658 2.790943 9.135543 9.438798 0.000000 3.999811 2.694256 5.920396 3.970601 5.914118 4.492604 2.434534 7.996692 6.551443 3.793252 4.492153 2.812712 1.397670 8.879052 8.675041 2.426390 0.000000 11.768474 12.693986 4.856174 7.082565 4.418184 5.791670 8.248982 2.421617 3.753328 6.840726 6.033125 9.192036 8.855853 1.396347 2.804741 10.525764 10.241959 0.000000 12.188805 12.611737 4.169069 6.358605 4.936331 5.973280 8.471098 2.421995 3.756431 7.257072 5.592418 9.587949 8.755368 2.806200 1.395331 10.787910 10.065820 2.427130 0.000000 2.700702 1.711335 6.893087 5.056925 6.597667 5.215581 2.801255 8.841355 7.384281 4.265689 5.456644 2.427854 2.413988 9.615699 9.621969 1.402535 1.396327 11.001448 11.006149 0.000000 12.597771 13.291102 5.030643 7.287483 5.206544 6.451839 8.966435 2.792848 4.250402 7.634038 6.375270 9.998701 9.416697 2.422996 2.422016 11.279007 10.775857 1.399116 1.399888 11.633592 0.000000 5.200794 6.492350 4.386822 4.329635 2.633951 2.098384 2.176192 5.148180 3.897509 1.105423 3.540129 2.678525 3.403522 5.412650 6.368126 4.043244 4.563363 6.787400 7.566867 4.813948 7.746767 0.000000 2.836871 4.856482 6.095657 5.282584 4.825507 3.906666 2.178851 7.270865 5.949568 2.671521 4.941554 1.092125 3.427248 7.638450 8.374761 2.156472 3.904802 9.000777 9.629642 3.415531 9.907759 2.487895 0.000000 5.597901 4.847058 4.018009 2.280875 4.259695 2.918219 2.173248 6.097523 4.702114 2.763667 2.677878 3.427884 1.093799 7.055535 6.712760 3.884687 2.152906 8.374622 8.088837 3.400478 8.828639 3.747665 4.338366 0.000000 9.818640 10.951973 4.096670 6.034054 2.727450 4.166104 6.443412 2.169463 2.691555 4.985838 4.862062 7.277410 7.229529 1.093247 3.428969 8.646720 8.614110 2.167305 3.899425 9.241674 3.417225 4.753988 7.008389 6.916344 0.000000 10.690731 10.777973 2.388237 4.361991 4.006738 4.596998 6.934789 2.167257 2.695393 5.939950 3.804493 8.134091 7.004444 3.427596 1.093705 9.201460 8.232240 3.898396 2.168565 9.248318 3.418163 6.519798 8.363804 6.277190 4.326742 0.000000 4.863391 2.849875 6.322254 4.225982 6.614728 5.201454 3.424675 8.519119 7.109228 4.679966 4.948682 3.905042 2.164594 9.492369 9.067685 3.417476 1.092332 10.822522 10.453283 2.162741 11.255930 5.514014 4.997123 2.479477 9.314005 8.525724 0.000000 12.277085 13.385500 5.832845 8.019488 5.092653 6.516201 8.892587 3.410188 4.629997 7.447516 6.926243 9.750634 9.596276 2.156320 3.894435 11.115508 10.987859 1.089702 3.413984 11.679692 2.161239 7.246881 9.463803 9.174780 2.493756 4.988097 11.619197 0.000000 12.985623 13.246908 4.796395 6.857493 5.877928 6.801514 9.256443 3.410809 4.634667 8.117808 6.234757 10.406319 9.431282 3.895922 2.156098 11.553718 10.695001 3.413892 1.089730 11.687827 2.161965 8.508930 10.506489 8.707529 4.989153 2.496806 11.002411 4.312703 0.000000 13.663566 14.380722 6.091528 8.341118 6.280203 7.540058 10.053222 3.883229 5.340783 8.712365 7.452759 11.073835 10.504362 3.409590 3.408477 12.360943 11.862634 2.160290 2.160645 12.723807 1.090381 8.793733 10.958274 9.904261 4.316695 4.318004 12.331241 2.487795 2.488069 0.000000 0.9701388 0.0834334 0.0780846 -10.04992 -10.01384 -9.98388 -9.98288 -9.97219 -9.95003 -9.94627 -9.94043 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74382 1.22404 0.97453 1.00955 1.09123 0.91877 1.79433 1.80191 1.79265 0.22736 0.22738 0.22769 0.82369 0.91307 0.80039 0.73740 0.93751 0.71346 0.74382 1.22403 0.97454 1.00958 1.09205 0.91710 1.78441 1.80114 1.80327 0.22814 0.22742 0.22678 0.69781 0.90354 0.93617 0.53587 0.92049 0.91878 1.13244 0.85915 0.95740 0.90823 1.04297 1.17115 1.19937 0.21225 0.37315 0.42189 1.13245 0.85917 0.97834 0.83346 1.23465 1.12486 1.05097 0.32435 0.29176 0.30624 1.15977 0.83025 0.88409 0.77641 0.89936 1.05405 0.96701 -0.05226 0.27352 0.29317 1.17434 0.81398 0.75976 0.39205 0.89302 0.85734 0.85123 -0.11525 0.12150 0.18725 1.17431 0.81393 0.75669 0.40047 0.90599 0.81404 0.90737 -0.13534 0.13664 -0.23354 1.17429 0.81385 0.75530 0.44651 0.88788 0.90305 0.84807 -0.08715 -0.12218 0.07533 1.17452 0.81377 0.79448 0.34521 0.94671 0.77708 0.78284 -0.08422 0.17135 0.18699 1.17438 0.81387 0.75521 0.60396 0.92867 0.87475 0.80512 0.01568 0.17514 0.20261 1.17453 0.81374 0.80159 0.23294 0.79438 0.87524 0.81758 0.09510 0.14151 0.14285 1.17434 0.81396 0.75019 0.54056 0.90073 0.80289 0.92736 0.02013 0.21902 0.20984 1.17437 0.81397 0.75673 0.54724 0.93641 0.76960 0.91566 0.12961 0.18545 0.11613 1.17437 0.81398 0.75500 0.55759 0.93627 0.88292 0.80120 0.07957 0.17955 0.19652 1.17436 0.81398 0.75449 0.55153 0.93707 0.88141 0.80361 0.03660 0.17468 0.20656 1.17431 0.81388 0.74312 0.64665 0.89674 0.86532 0.85455 0.02068 0.19022 -0.07665 1.17435 0.81403 0.75319 0.51605 0.91486 0.79843 0.91625 -0.01108 0.22078 0.13052 1.17438 0.81411 0.75561 0.51383 0.92681 0.88457 0.81222 0.00254 0.13666 0.20209 1.17438 0.81411 0.75512 0.52081 0.92842 0.88539 0.81033 0.00993 0.14124 0.18908 1.17433 0.81388 0.74732 0.64075 0.82279 0.85263 0.93463 -0.02178 0.19458 -0.00360 1.17441 0.81412 0.75978 0.51600 0.94994 0.86626 0.79477 0.15405 0.04631 0.15234 0.50623 0.23366 0.51207 0.21853 0.51063 0.21938 0.51238 0.21653 0.51160 0.21046 0.51126 0.22431 0.51773 0.24402 0.51763 0.24356 0.51767 0.24386 -3.0815 1.5689 -0.3596 3.4765 -120.1735 -135.1657 -131.6043 1.8678 3.6345 -2.1681 8.8077 -6.1845 -2.6232 1.8678 3.6345 -2.1681 -519.2056 -31.8042 16.8776 -101.7787 -26.0446 22.3103 -70.4411 -6.3784 -6.3206 13.1416 -14496.7985 -670.5163 -899.9733 -311.4185 433.1993 -272.5163 242.1894 293.3187 240.0895 -2614.9518 -2705.0210 -261.6864 -58.5895 80.7928 -98.8874 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 0 309.08269999999976 AuxInfo=1/0/N:21,18,19,14,15,13,17,12,10,7,8,20,16,6,9,11,2,1,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1/rA:30ClClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;;;s3s5s8;s6s7;s3s4s6;s7;s7;s8;s8;s1s12;s13;s14;s15;s2s16s17;s18s19;s10;s12;s13;s14;s15;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.291461 0.000000 8.805346 8.930660 0.000000 7.548836 6.985779 2.346047 0.000000 7.538286 8.491510 2.318163 3.604157 0.000000 6.575858 7.176400 2.331351 2.531239 1.424173 0.000000 4.120811 4.652298 4.709500 3.546626 3.849369 2.609269 0.000000 10.040435 10.809199 2.468402 4.768729 2.504003 3.641729 6.240212 0.000000 8.713522 9.358741 1.433746 3.479911 1.324217 2.209678 4.818569 1.456655 0.000000 5.209509 6.105486 3.700064 3.296147 2.428575 1.385514 1.456497 4.883623 3.511816 0.000000 7.498152 7.478316 1.453909 1.242921 2.375019 1.496038 3.377383 3.669329 2.298030 2.628426 0.000000 2.772012 4.112250 6.040850 4.974325 4.834979 3.805819 1.430720 7.321419 5.962857 2.451111 4.768549 0.000000 4.640945 4.096731 4.833988 3.028029 4.650784 3.244702 1.430827 6.795959 5.339402 2.569011 3.382216 2.454424 0.000000 10.302698 11.469009 3.771533 5.962711 2.980877 4.360339 6.820253 1.423503 2.484704 5.378851 4.778431 7.703212 7.604813 0.000000 11.213918 11.696124 2.842243 5.148755 3.761288 4.668917 7.266126 1.422456 2.502990 6.007036 4.271883 8.457163 7.611044 2.464653 0.000000 1.810046 2.811452 7.171780 5.767309 6.178442 5.049249 2.467597 8.639551 7.246616 3.757663 5.808230 1.402420 2.831125 9.082664 9.717744 0.000000 4.125895 2.777890 6.192287 4.209463 6.034465 4.640003 2.460080 8.200386 6.743947 3.831383 4.738771 2.815307 1.404999 8.999521 8.993859 2.444653 0.000000 11.666151 12.876110 4.917636 7.204161 4.386537 5.754587 8.227540 2.449242 3.774367 6.785354 6.065361 9.095569 8.996298 1.407292 2.834383 10.479934 10.394426 0.000000 12.476462 13.079852 4.251730 6.551236 4.949082 5.992361 8.600898 2.449359 3.787685 7.292845 5.678347 9.741304 9.003389 2.833444 1.409487 11.034287 10.391441 2.453694 0.000000 2.816328 1.803693 7.241523 5.457819 6.691789 5.392669 2.848912 9.032392 7.587650 4.301814 5.800928 2.438704 2.448938 9.667438 9.962132 1.413721 1.413075 11.074678 11.333586 0.000000 12.685662 13.625587 5.112684 7.458693 5.202801 6.449716 9.026365 2.827457 4.284024 7.629478 6.444676 10.028033 9.623400 2.448324 2.448969 11.380942 11.027835 1.417269 1.415264 11.841438 0.000000 5.112322 6.587961 4.339944 4.332720 2.508090 2.064592 2.162355 4.994846 3.791397 1.099334 3.513984 2.566056 3.499151 5.193322 6.267402 3.968182 4.621166 6.568009 7.444204 4.815837 7.576054 0.000000 2.871788 4.968026 6.343439 5.647056 4.768311 4.018077 2.193205 7.266763 6.013624 2.644568 5.222360 1.095043 3.452454 7.445074 8.510432 2.156603 3.910270 8.799635 9.715339 3.424479 9.846885 2.278714 0.000000 5.733753 4.941712 4.112570 2.046155 4.433294 3.020309 2.193091 6.296716 4.863893 2.838332 2.680280 3.451343 1.092819 7.266108 6.948617 3.923881 2.164168 8.619470 8.356617 3.434353 9.103558 3.908241 4.367184 0.000000 9.536795 10.956854 4.104481 6.058416 2.649651 4.071658 6.317327 2.174423 2.681322 4.861224 4.822296 7.042864 7.266230 1.094636 3.448157 8.441694 8.627853 2.186598 3.927866 9.155046 3.449229 4.482463 6.665069 7.081928 0.000000 11.211101 11.381652 2.465676 4.568564 4.044362 4.645103 7.149141 2.178695 2.720381 6.028503 3.907026 8.439180 7.287821 3.451480 1.094154 9.616385 8.627455 3.928449 2.183502 9.705365 3.446054 6.471867 8.632194 6.506799 4.342831 0.000000 4.982688 2.884579 6.599544 4.406583 6.776914 5.355311 3.453777 8.779720 7.336674 4.734144 5.175447 3.909055 2.172642 9.692361 9.439722 3.430119 1.093855 11.066278 10.848602 2.166469 11.593904 5.608067 5.003945 2.495819 9.412453 8.958771 0.000000 12.021056 13.468661 5.893391 8.127256 5.054548 6.467967 8.821481 3.442334 4.653636 7.365308 6.949197 9.562519 9.705284 2.171059 3.929510 10.962255 11.086825 1.095134 3.445439 11.665543 2.181577 6.999390 9.151564 9.418444 2.521611 5.023582 11.820797 0.000000 13.385161 13.811304 4.888699 7.079349 5.903396 6.839200 9.430790 3.441993 4.672066 8.179217 6.342136 10.629499 9.715969 3.928537 2.172360 11.886627 11.080874 3.445866 1.095099 12.097370 2.179965 8.410917 10.667213 8.987719 5.022962 2.515272 11.456498 4.349865 0.000000 13.730132 14.718017 6.181075 8.524997 6.279023 7.541661 10.112095 3.923047 5.379604 8.707472 7.530525 11.092979 10.718986 3.439394 3.440319 12.453500 12.123423 2.181784 2.180115 12.932037 1.095590 8.617823 10.879681 10.194239 4.355731 4.351583 12.685951 2.511811 2.510341 0.000000 0.8762471 0.0807526 0.0739387 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= 225 225 225 225 225 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 11628 NPrTT= 59119 LenC2= 9004 LenP2D= 28555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.33D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 222 222 222 222 222 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1738.79418405802 -1738.67576551093 0.118418547096 -1739.03538877357 -0.359623262642 -1738.95659482795 0.078793945624 -1739.13382748946 -0.177232661514 -1739.15997320845 -0.026145718989 -1739.16124381004 -0.001270601588 -1739.16161712813 -0.000373318095 -1739.16163361918 -0.000016491047 -1739.16163545862 -0.000001839446 -1739.16176399700 -0.000128538376 -1739.16176746027 -0.000003463274 -1739.16176359660 0.000003863672 -1739.16176816394 -0.000004567335 -1739.16176829623 -0.000000132296 -1739.16176829707 -0.000000000842 -1739.16176829722 -0.000000000148 -1739.16176829725 -0.000000000023 -1739.16176829720 0.000000000050 -1739.16176830 19 1.733760828202e+03 -7.418581373561e+03 2.283727429878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200146 IEndB= 200146 NGot= 402653184 MDV= 402529459 LenX= 402529459 LenY= 402469482 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21234751e+00 6.17260024e-01 -1.41473988e-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 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.030359125 0.009411870 -0.037112077 0.045126252 -0.012069701 0.011383165 -0.012215160 -0.004923349 0.001209210 0.054563501 -0.047239249 0.036472813 0.006609766 0.012011721 -0.007886545 -0.042467654 -0.008884152 0.009280773 -0.012136638 0.004876587 -0.005008180 0.014609239 0.004157869 -0.001745373 0.001638623 -0.005199156 0.003713901 0.027337176 0.015911864 -0.011306627 -0.039322062 0.039019556 -0.030617452 -0.000995968 0.004030954 -0.000849058 -0.003113417 -0.006081101 0.013873795 0.002351516 0.009422435 -0.006054420 0.004527048 -0.009922793 0.006888060 -0.021931309 -0.003319772 0.016602868 -0.005260213 -0.001932944 0.007752951 -0.001939790 0.008845988 -0.005988937 -0.004446944 -0.007606264 0.004705549 -0.025630443 0.005001080 -0.002566089 -0.012566439 -0.001316873 0.000057757 -0.003748643 -0.006361262 0.000004722 -0.000086029 0.000888822 -0.001325529 0.002491364 0.000989200 -0.001401031 0.001953987 0.000011059 0.000131728 0.000429833 0.000349269 -0.000236138 0.001135463 0.000004177 0.000449396 -0.001819752 0.002630966 -0.001845586 -0.001818728 -0.002650980 0.001617559 -0.003633703 -0.000055820 -0.000201207 0.054563501 0.015574560 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1739.18525890386 -1739.18531166402 -0.000052760154 -1739.18531133241 0.000000331606 -1739.18531184331 -0.000000510905 -1739.18531201889 -0.000000175576 -1739.18531202980 -0.000000010909 -1739.18531203054 -0.000000000744 -1739.18531203070 -0.000000000153 -1739.18531203077 -0.000000000073 -1739.18531203075 0.000000000020 -1739.18531203 10 1.732674296461e+03 -7.351091172421e+03 2.250544322830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200146 IEndB= 200146 NGot= 402653184 MDV= 402529459 LenX= 402529459 LenY= 402469482 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.726983 -100.724075 -18.837797 -18.792500 -14.024661 -10.054703 -10.017776 -9.998883 -9.996620 -9.977514 -9.958109 -9.956449 -9.949068 -9.945582 -9.943934 -9.934133 -9.929356 -9.928351 -9.927920 -9.926288 -9.926073 -9.205872 -9.202968 -7.031933 -7.029162 -7.018045 -7.017062 -7.014878 -7.014291 -1.046969 -0.981070 -0.874216 -0.851275 -0.802731 -0.797713 -0.791516 -0.747953 -0.722392 -0.701387 -0.695917 -0.681469 -0.638101 -0.592618 -0.586826 -0.578710 -0.563259 -0.543336 -0.520840 -0.497963 -0.475743 -0.468359 -0.446698 -0.442979 -0.435002 -0.423562 -0.420638 -0.412843 -0.403667 -0.401199 -0.397008 -0.392700 -0.390668 -0.368127 -0.366559 -0.361105 -0.340978 -0.338258 -0.332962 -0.330900 -0.320123 -0.315461 -0.304549 -0.297400 -0.279332 -0.274750 -0.269548 -0.256142 -0.247224 -0.245780 -0.241617 -0.214739 -0.141106 -0.086580 -0.071824 -0.058053 -0.057561 -0.054228 -0.007746 0.001555 0.028777 0.055807 0.067778 0.078016 0.090498 0.093494 0.103035 0.115772 0.120821 0.126433 0.135839 0.142376 0.147803 0.152873 0.159823 0.180547 0.184094 0.188982 0.200512 0.201480 0.205502 0.220455 0.223785 0.227696 0.238717 0.248888 0.256224 0.259669 0.265011 0.277679 0.287683 0.290822 0.296808 0.298378 0.308666 0.316504 0.320197 0.328676 0.329325 0.337820 0.338167 0.343696 0.350283 0.352221 0.352994 0.367004 0.367550 0.370214 0.375239 0.380987 0.382967 0.386786 0.387983 0.397366 0.401904 0.410762 0.412094 0.423146 0.428415 0.434346 0.459415 0.465307 0.477785 0.484118 0.488934 0.498709 0.510679 0.514437 0.541983 0.547494 0.559695 0.570262 0.577028 0.602395 0.606704 0.612710 0.616557 0.634414 0.637736 0.649200 0.653236 0.664596 0.671702 0.685622 0.697834 0.703283 0.718741 0.726568 0.735193 0.752345 0.801412 0.808977 0.820440 0.847591 0.855859 0.873873 0.886605 0.901485 0.906319 0.926540 0.934931 0.939046 0.974512 0.979356 0.995746 1.006538 1.033389 1.041521 1.067536 1.080629 1.086394 1.114855 1.122525 1.164136 1.169756 1.190490 1.254294 1.277340 1.315156 1.341409 1.387414 1.412608 1.461998 1.472841 1.737294 1.761147 5.837289 5.839253 5.873486 5.880443 5.902365 5.939024 8.736833 8.889243 22.231065 22.332473 22.418176 22.472835 22.500583 22.529345 22.536930 22.552434 22.580590 22.612197 22.661193 22.666648 22.679452 22.722702 22.752887 22.756455 31.537043 41.511857 41.529846 217.632787 217.802372 137.016852 137.016858 29.114811 29.116368 22.045287 15.955541 15.953778 15.955656 15.955316 15.953787 15.954743 15.953525 15.953459 15.953432 15.954215 15.953511 15.956131 15.954418 15.954434 15.955737 15.955752 21.398288 21.398286 20.478821 20.478707 20.497597 20.498383 20.497886 20.498191 2.364540 2.693019 2.230335 1.932026 1.551494 2.565033 2.150181 1.837436 1.760094 1.920245 1.636131 2.006726 1.857163 1.638731 1.577384 1.689495 1.632773 1.688315 1.740195 1.284605 1.375453 1.507923 1.626561 1.387213 1.628507 1.519603 1.790731 1.644094 1.833747 1.890181 1.492538 1.238305 1.104298 2.009554 1.342425 1.812777 1.370452 1.619035 1.373846 1.484992 1.392559 1.971679 1.801328 2.285587 2.487042 2.297235 1.767508 1.436449 1.215686 1.672493 2.279431 1.592221 1.661896 1.793844 1.473175 2.657273 1.556690 1.668870 1.870974 2.989927 2.037094 2.603317 1.805480 1.787385 1.283322 1.788832 1.292063 1.324595 1.539871 1.278430 1.545146 1.752695 1.462034 1.522182 1.913856 1.539898 1.470721 1.510108 1.685608 1.419293 1.118730 1.267246 1.256679 1.454448 1.658555 1.297215 1.312901 1.312186 1.287709 1.782817 2.017530 1.417098 1.565872 1.338917 1.915580 1.325029 1.802390 1.379231 1.596040 1.904562 1.932455 2.034342 2.077062 1.430459 1.585814 1.785556 1.478445 1.940220 1.516524 1.925848 1.451370 2.528067 2.156403 2.082777 2.390501 1.515973 1.954060 2.432174 1.553237 2.072766 2.637147 1.526214 1.509731 2.348353 2.088816 2.799525 2.653797 1.608298 2.775268 2.362969 2.360494 2.480872 2.314320 2.602805 2.952172 2.812212 2.133919 2.832978 2.853645 2.244236 3.144389 2.273571 2.232397 2.442867 2.737097 3.198445 2.684871 2.645238 2.532794 2.351961 2.626226 2.563488 2.860089 2.661488 2.592445 2.813208 2.832558 2.858354 2.820356 2.904556 2.902331 2.953177 2.885625 2.982185 2.951961 2.767564 3.070107 3.001474 2.878805 3.262051 3.173846 2.709297 3.099874 3.632363 2.889205 2.936713 2.745344 2.828419 2.916834 2.878720 2.988618 3.205873 3.962331 2.966095 5.389020 5.069676 16.524504 16.518979 16.514675 16.577888 16.578353 16.511348 34.834803 34.910248 57.410851 57.408384 57.410576 57.409417 57.397286 57.402241 57.405131 57.406668 57.400428 57.395539 57.396343 57.394799 57.399748 57.396630 57.382333 57.380967 80.068370 105.843890 105.841153 561.861367 562.046411 1.732674296461D+03 PT3412.900S 2018-02-13T07:28:02.000+01:00 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 Cl Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H 0.041219 0.055063 -0.277991 -0.136273 -0.085364 0.064769 0.459427 0.305060 0.091270 -0.349391 0.110521 -0.359034 -0.345158 -0.376976 -0.334294 -0.128818 -0.227383 -0.222809 -0.228816 -0.155520 -0.227983 0.260107 0.269399 0.269995 0.271095 0.277937 0.264427 0.238251 0.238805 0.238465 0.00000 -10.05470 -10.01778 -9.99888 -9.99662 -9.97751 -9.95811 -9.95645 -9.94907 -9.94558 -9.94393 -9.93413 -9.92936 -9.92835 -9.92792 -9.92629 -9.92607 -9.20587 -9.20297 -7.03193 -7.02916 -7.01805 -7.01706 -7.01488 -7.01429 -1.04697 -0.98107 -0.87422 -0.85127 -0.80273 -0.79771 -0.79152 -0.74795 -0.72239 -0.70139 -0.69592 -0.68147 -0.63810 -0.59262 -0.58683 -0.57871 -0.56326 -0.54334 -0.52084 -0.49796 -0.47574 -0.46836 -0.44670 -0.44298 -0.43500 -0.42356 -0.42064 -0.41284 -0.40367 -0.40120 -0.39701 -0.39270 -0.39067 -0.36813 -0.36656 -0.36111 -0.34098 -0.33826 -0.33296 -0.33090 -0.32012 -0.31546 -0.30455 -0.29740 -0.27933 -0.27475 -0.26955 -0.25614 -0.24722 -0.24578 -0.24162 -0.21474 -0.14111 -0.08658 -0.07182 -0.05805 -0.05756 -0.05423 -0.00775 0.00156 0.02878 0.05581 0.06778 0.07802 0.09050 0.09349 0.10303 0.11577 0.12082 0.12643 0.13584 0.14238 0.14780 0.15287 0.15982 0.18055 0.18409 0.18898 0.20051 0.20148 0.20550 0.22046 0.22378 0.22770 0.23872 0.24889 0.25622 0.25967 0.26501 0.27768 0.28768 0.29082 0.29681 0.29838 0.30867 0.31650 0.32020 0.32868 0.32933 0.33782 0.33817 0.34370 0.35028 0.35222 0.35299 0.36700 0.36755 0.37021 0.37524 0.38099 0.38297 0.38679 0.38798 0.39737 0.40190 0.41076 0.41209 0.42315 0.42842 0.43435 0.45941 0.46531 0.47779 0.48412 0.48893 0.49871 0.51068 0.51444 0.54198 0.54749 0.55970 0.57026 0.57703 0.60240 0.60670 0.61271 0.61656 0.63441 0.63774 0.64920 0.65324 0.66460 0.67170 0.68562 0.69783 0.70328 0.71874 0.72657 0.73519 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-0.28550 0.06363 -0.31292 -0.12194 -0.15393 -0.05096 -0.06491 -0.71461 -2.37765 0.82630 0.78140 1.00794 1.55595 2.62581 0.98714 0.14587 0.06274 0.63735 -0.70710 -0.45491 -2.02640 -0.01461 0.05941 -0.00037 0.00001 0.00000 0.00141 -0.00037 -0.00087 -0.00689 -0.00032 -0.04206 -0.05165 -0.00571 0.10268 -0.00220 -0.00724 0.00162 -0.01084 -0.06911 0.00285 0.03176 0.07639 0.01612 0.02777 -0.00615 -0.01789 -0.00198 -0.00448 0.00347 -0.00131 -0.00006 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74384 1.22400 0.97488 1.00983 1.09345 0.92292 1.79570 1.79646 1.79509 0.22764 0.22799 0.22802 0.83614 0.84145 0.82488 0.80437 0.84334 0.81261 0.74385 1.22400 0.97490 1.00981 1.09475 0.92086 1.78202 1.80267 1.80253 0.22880 0.22737 0.22728 0.66103 0.92195 0.92122 0.55316 0.94949 0.93943 1.13248 0.85912 0.96072 0.91180 1.04187 1.18697 1.16538 0.22783 0.40545 0.37603 1.13254 0.85911 0.97859 0.86422 1.20688 1.07841 1.08793 0.34363 0.33424 0.31382 1.15980 0.83020 0.88732 0.78230 0.90243 0.98856 1.02326 -0.05146 0.28592 0.28803 1.17434 0.81395 0.75690 0.42447 0.89343 0.84922 0.84859 -0.10271 0.15534 0.12728 1.17436 0.81392 0.75664 0.42053 0.90422 0.84053 0.86184 -0.13279 -0.03440 -0.12647 1.17432 0.81387 0.75404 0.46415 0.88541 0.85929 0.87851 -0.09654 0.01744 -0.05053 1.17453 0.81378 0.79302 0.35677 0.94981 0.78016 0.76987 -0.08443 0.17980 0.16771 1.17442 0.81383 0.75732 0.61444 0.92090 0.81665 0.85252 -0.01533 0.20495 0.20369 1.17461 0.81379 0.79943 0.26549 0.77676 0.82292 0.84797 0.08154 0.14688 0.13645 1.17438 0.81394 0.75280 0.55363 0.90319 0.83963 0.86915 0.03077 0.21675 0.21409 1.17439 0.81392 0.75603 0.58879 0.93516 0.82111 0.85200 0.09704 0.18331 0.16277 1.17440 0.81400 0.75537 0.56647 0.93691 0.82096 0.84717 0.08288 0.19091 0.17589 1.17439 0.81401 0.75447 0.56127 0.92476 0.82502 0.85647 0.03105 0.19898 0.19394 1.17443 0.81390 0.73597 0.72013 0.88860 0.83084 0.83335 -0.00450 0.08392 0.02096 1.17438 0.81403 0.75363 0.53518 0.91819 0.83469 0.86340 -0.00685 0.17596 0.16598 1.17441 0.81413 0.75534 0.52650 0.91730 0.83053 0.85865 -0.01463 0.18499 0.17247 1.17441 0.81414 0.75521 0.53099 0.92437 0.82859 0.85368 0.03263 0.17112 0.13880 1.17447 0.81389 0.74370 0.69436 0.77990 0.87266 0.88687 -0.02321 0.11343 0.06131 1.17445 0.81414 0.75967 0.53008 0.94438 0.81054 0.83669 0.14709 0.12279 0.08568 0.51026 0.23546 0.51020 0.22806 0.50293 0.18286 0.51133 0.21748 0.51161 0.21616 0.50964 0.22550 0.51499 0.24965 0.51499 0.24937 0.51501 0.24911 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 Cl Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H -0.002613 0.014888 -0.267658 -0.199365 -0.096355 0.059177 0.521627 0.300031 0.098975 -0.343387 0.134157 -0.368321 -0.384537 -0.364945 -0.334362 -0.097604 -0.228582 -0.219691 -0.223929 -0.117387 -0.225501 0.254277 0.261735 0.314209 0.271183 0.272230 0.264854 0.235357 0.235645 0.235888 0.00000 -1.35228101e+00 3.26435813e-01 -4.46079869e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4372 0.8297 -1.1338 3.7132 -120.8242 -135.9412 -135.1465 -3.2341 3.9454 -2.5991 9.8131 -5.3039 -4.5092 -3.2341 3.9454 -2.5991 -552.7382 -84.2020 -16.5149 -92.1344 -60.7351 20.5867 -91.8561 -18.1314 -11.6970 13.8265 -15088.0139 -873.0661 -972.1029 -789.9572 423.6641 -648.2553 356.2051 258.2187 354.5301 -2821.7995 -2759.4972 -294.6000 -47.2069 83.0962 -227.4395 0 -1739.185312 3.821E-9 4.11E-5 7.2958023,-3.9433147,-3.3524875,-2.4045097,2.9332955,-1.9323401 C01 [X(C16H9Cl2N1O2)] -1.352281 0.3264358 -0.4460799 @ -0.000006813 -0.000005615 -0.000008021 0.000004413 -0.000009361 0.000012162 0.000184006 -0.000028460 0.000008824 -0.000019448 -0.000000206 -0.000003961 -0.000035389 -0.000140302 0.000014427 0.000098894 0.000053336 0.000004508 0.000001947 -0.000077427 -0.000014992 -0.000009197 -0.000025076 0.000025730 -0.000084457 0.000163698 -0.000076141 -0.000040952 0.000023075 0.000079875 -0.000117974 -0.000019364 0.000023383 0.000008921 0.000037732 -0.000042121 -0.000006738 0.000026232 -0.000011331 -0.000015573 -0.000011337 -0.000012354 -0.000003428 0.000018707 -0.000012434 0.000005186 -0.000013264 0.000011924 0.000043617 -0.000004765 0.000004973 0.000000058 -0.000008337 0.000010471 -0.000001010 0.000006975 -0.000007532 -0.000044729 -0.000002732 0.000006320 0.000013153 0.000003022 -0.000003231 0.000018702 -0.000003400 -0.000012314 0.000008159 -0.000013758 0.000006130 -0.000000347 0.000016890 0.000001627 -0.000001989 -0.000007233 -0.000004147 -0.000005030 0.000009700 0.000003121 -0.000009155 0.000010051 0.000002920 0.000003508 -0.000011510 -0.000003640 0.000002813 0.000013434 -0.000002060 0.000008854 -0.000000705 -0.000002114 309.08269999999976 AuxInfo=1/0/N:21,18,19,14,15,13,17,12,10,7,8,20,16,6,9,11,2,1,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1/rA:30ClClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;;;s3s5s8;s6s7;s3s4s6;s7;s7;s8;s8;s1s12;s13;s14;s15;s2s16s17;s18s19;s10;s12;s13;s14;s15;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000255500 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C16H9Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.08269999999976 0 1 AuxInfo=1/0/N:21,18,19,14,15,13,17,12,10,7,8,20,16,6,9,11,2,1,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1/rA:30ClClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;;;s3s5s8;s6s7;s3s4s6;s7;s7;s8;s8;s1s12;s13;s14;s15;s2s16s17;s18s19;s10;s12;s13;s14;s15;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13259.inp" -scrdir="/scratch/" chk=000255500-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 000255500 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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| 0.000233 0.000056 0.017723 0.005565 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.739997e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1628.6872364325 244 564 244 81 81 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 30 30 30 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 0 309.08269999999976 AuxInfo=1/0/N:21,18,19,14,15,13,17,12,10,7,8,20,16,6,9,11,2,1,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1/rA:30ClClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;;;s3s5s8;s6s7;s3s4s6;s7;s7;s8;s8;s1s12;s13;s14;s15;s2s16s17;s18s19;s10;s12;s13;s14;s15;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.291460 0.000000 8.805346 8.930660 0.000000 7.548837 6.985779 2.346046 0.000000 7.538286 8.491510 2.318163 3.604157 0.000000 6.575858 7.176399 2.331350 2.531238 1.424173 0.000000 4.120811 4.652297 4.709499 3.546626 3.849369 2.609269 0.000000 10.040435 10.809198 2.468403 4.768729 2.504003 3.641729 6.240212 0.000000 8.713523 9.358741 1.433747 3.479910 1.324217 2.209678 4.818570 1.456655 0.000000 5.209509 6.105486 3.700064 3.296147 2.428575 1.385515 1.456497 4.883623 3.511816 0.000000 7.498152 7.478315 1.453908 1.242920 2.375019 1.496038 3.377383 3.669329 2.298030 2.628426 0.000000 2.772013 4.112250 6.040849 4.974324 4.834979 3.805819 1.430720 7.321419 5.962858 2.451110 4.768548 0.000000 4.640945 4.096731 4.833987 3.028029 4.650784 3.244701 1.430827 6.795958 5.339402 2.569010 3.382215 2.454424 0.000000 10.302698 11.469009 3.771533 5.962711 2.980877 4.360339 6.820254 1.423503 2.484704 5.378851 4.778431 7.703212 7.604813 0.000000 11.213918 11.696124 2.842243 5.148755 3.761288 4.668917 7.266126 1.422457 2.502990 6.007036 4.271883 8.457163 7.611044 2.464653 0.000000 1.810046 2.811452 7.171780 5.767309 6.178441 5.049249 2.467597 8.639551 7.246616 3.757663 5.808230 1.402420 2.831125 9.082665 9.717744 0.000000 4.125895 2.777889 6.192286 4.209463 6.034466 4.640003 2.460080 8.200386 6.743947 3.831383 4.738771 2.815308 1.404999 8.999522 8.993859 2.444653 0.000000 11.666151 12.876110 4.917636 7.204160 4.386538 5.754587 8.227540 2.449242 3.774367 6.785354 6.065361 9.095569 8.996298 1.407292 2.834383 10.479934 10.394427 0.000000 12.476463 13.079852 4.251731 6.551236 4.949083 5.992361 8.600899 2.449360 3.787685 7.292846 5.678348 9.741304 9.003389 2.833444 1.409488 11.034287 10.391442 2.453694 0.000000 2.816328 1.803693 7.241523 5.457819 6.691789 5.392669 2.848912 9.032391 7.587650 4.301813 5.800927 2.438704 2.448938 9.667438 9.962131 1.413721 1.413075 11.074679 11.333587 0.000000 12.685663 13.625587 5.112685 7.458693 5.202802 6.449716 9.026366 2.827457 4.284024 7.629478 6.444677 10.028033 9.623400 2.448325 2.448969 11.380942 11.027836 1.417268 1.415264 11.841439 0.000000 5.112323 6.587961 4.339944 4.332720 2.508089 2.064592 2.162356 4.994845 3.791397 1.099334 3.513984 2.566056 3.499151 5.193322 6.267401 3.968183 4.621167 6.568008 7.444204 4.815837 7.576054 0.000000 2.871789 4.968026 6.343438 5.647056 4.768311 4.018077 2.193205 7.266763 6.013625 2.644567 5.222360 1.095043 3.452454 7.445075 8.510432 2.156603 3.910270 8.799636 9.715340 3.424479 9.846886 2.278714 0.000000 5.733754 4.941712 4.112569 2.046155 4.433294 3.020308 2.193091 6.296716 4.863893 2.838331 2.680279 3.451342 1.092819 7.266108 6.948617 3.923881 2.164169 8.619470 8.356617 3.434353 9.103558 3.908241 4.367183 0.000000 9.536795 10.956854 4.104482 6.058416 2.649652 4.071659 6.317328 2.174423 2.681322 4.861225 4.822297 7.042864 7.266230 1.094637 3.448157 8.441694 8.627854 2.186599 3.927867 9.155046 3.449229 4.482463 6.665069 7.081928 0.000000 11.211101 11.381652 2.465676 4.568564 4.044362 4.645103 7.149141 2.178695 2.720380 6.028503 3.907026 8.439180 7.287820 3.451480 1.094154 9.616385 8.627455 3.928448 2.183503 9.705365 3.446055 6.471867 8.632194 6.506798 4.342831 0.000000 4.982688 2.884579 6.599544 4.406584 6.776914 5.355311 3.453777 8.779720 7.336674 4.734144 5.175448 3.909055 2.172643 9.692362 9.439722 3.430119 1.093854 11.066279 10.848603 2.166468 11.593905 5.608067 5.003945 2.495820 9.412454 8.958772 0.000000 12.021056 13.468661 5.893392 8.127256 5.054548 6.467967 8.821481 3.442334 4.653636 7.365308 6.949198 9.562519 9.705284 2.171059 3.929510 10.962255 11.086826 1.095135 3.445439 11.665544 2.181577 6.999390 9.151565 9.418444 2.521611 5.023583 11.820798 0.000000 13.385161 13.811305 4.888700 7.079349 5.903397 6.839200 9.430791 3.441993 4.672066 8.179217 6.342137 10.629499 9.715969 3.928537 2.172360 11.886627 11.080875 3.445865 1.095099 12.097371 2.179964 8.410917 10.667213 8.987720 5.022962 2.515273 11.456499 4.349865 0.000000 13.730132 14.718017 6.181076 8.524997 6.279023 7.541661 10.112095 3.923047 5.379603 8.707472 7.530525 11.092978 10.718986 3.439394 3.440319 12.453500 12.123423 2.181783 2.180115 12.932037 1.095590 8.617823 10.879681 10.194238 4.355730 4.351583 12.685952 2.511812 2.510341 0.000000 C16H9Cl2NO2 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 0 309.08269999999976 AuxInfo=1/0/N:21,18,19,14,15,13,17,12,10,7,8,20,16,6,9,11,2,1,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1/rA:30ClClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;;;s3s5s8;s6s7;s3s4s6;s7;s7;s8;s8;s1s12;s13;s14;s15;s2s16s17;s18s19;s10;s12;s13;s14;s15;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8762472 0.0807525 0.0739387 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= 11628 NPrTT= 59119 LenC2= 9004 LenP2D= 28555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.33D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 222 222 222 222 222 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1738.84406859539 -1738.66533136226 0.178737233125 -1739.04781976331 -0.382488401041 -1738.95674255086 0.091077212443 -1739.14604591728 -0.189303366422 -1739.18247982831 -0.036433911029 -1739.18446190877 -0.001982080454 -1739.18519732030 -0.000735411534 -1739.18532993369 -0.000132613386 -1739.18533568602 -0.000005752333 -1739.18534115816 -0.000005472137 -1739.18534392577 -0.000002767609 -1739.18534167804 0.000002247727 -1739.18534478983 -0.000003111793 -1739.18534488531 -0.000000095480 -1739.18534489011 -0.000000004799 -1739.18534489055 -0.000000000434 -1739.18534489059 -0.000000000042 -1739.18534489064 -0.000000000055 -1739.18534489 19 1.732673721270e+03 -7.351089511362e+03 2.250543208769e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200542 IEndB= 200542 NGot= 402653184 MDV= 402529063 LenX= 402529063 LenY= 402469086 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 93 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.42D-14 1.08D-09 XBig12= 2.69D+03 4.63D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.42D-14 1.08D-09 XBig12= 4.49D+02 4.02D+00. 90 vectors produced by pass 2 Test12= 1.42D-14 1.08D-09 XBig12= 2.48D+00 1.81D-01. 90 vectors produced by pass 3 Test12= 1.42D-14 1.08D-09 XBig12= 4.69D-03 8.21D-03. 84 vectors produced by pass 4 Test12= 1.42D-14 1.08D-09 XBig12= 1.49D-06 1.02D-04. 23 vectors produced by pass 5 Test12= 1.42D-14 1.08D-09 XBig12= 1.28D-10 1.40D-06. 2 vectors produced by pass 6 Test12= 1.42D-14 1.08D-09 XBig12= 1.52D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 469 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 569.789 -1.197 201.375 0.038 -0.048 74.855 1110.653 -65.123 464.756 0.366 -0.299 110.865 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2472.900S 2018-02-13T07:38:28.000+01:00 -100.72700 -100.72409 -18.83780 -18.79250 -14.02466 -10.05471 -10.01778 -9.99890 -9.99663 -9.97752 -9.95812 -9.95645 -9.94908 -9.94559 -9.94395 -9.93415 -9.92937 -9.92836 -9.92793 -9.92630 -9.92609 -9.20588 -9.20298 -7.03195 -7.02918 -7.01806 -7.01707 -7.01490 -7.01431 -1.04697 -0.98107 -0.87422 -0.85128 -0.80274 -0.79772 -0.79152 -0.74796 -0.72240 -0.70139 -0.69592 -0.68147 -0.63811 -0.59262 -0.58683 -0.57872 -0.56326 -0.54334 -0.52085 -0.49797 -0.47575 -0.46836 -0.44670 -0.44298 -0.43501 -0.42357 -0.42064 -0.41285 -0.40367 -0.40120 -0.39701 -0.39270 -0.39068 -0.36813 -0.36657 -0.36111 -0.34098 -0.33826 -0.33297 -0.33091 -0.32013 -0.31547 -0.30456 -0.29740 -0.27934 -0.27475 -0.26955 -0.25615 -0.24723 -0.24579 -0.24162 -0.21474 -0.14111 -0.08659 -0.07183 -0.05807 -0.05757 -0.05423 -0.00775 0.00155 0.02877 0.05580 0.06776 0.07801 0.09047 0.09349 0.10300 0.11576 0.12081 0.12642 0.13583 0.14236 0.14779 0.15287 0.15982 0.18052 0.18410 0.18898 0.20051 0.20147 0.20547 0.22039 0.22373 0.22770 0.23869 0.24876 0.25620 0.25966 0.26487 0.27766 0.28766 0.29079 0.29681 0.29834 0.30866 0.31648 0.32019 0.32867 0.32931 0.33774 0.33812 0.34366 0.35025 0.35222 0.35299 0.36693 0.36754 0.37021 0.37523 0.38095 0.38295 0.38678 0.38797 0.39735 0.40191 0.41074 0.41206 0.42314 0.42840 0.43434 0.45938 0.46531 0.47777 0.48413 0.48893 0.49871 0.51070 0.51439 0.54196 0.54750 0.55971 0.57027 0.57703 0.60243 0.60671 0.61272 0.61657 0.63442 0.63774 0.64923 0.65321 0.66461 0.67174 0.68564 0.69786 0.70325 0.71877 0.72654 0.73519 0.75235 0.80139 0.80896 0.82040 0.84754 0.85582 0.87387 0.88656 0.90144 0.90631 0.92650 0.93490 0.93901 0.97448 0.97932 0.99567 1.00651 1.03339 1.04155 1.06753 1.08061 1.08640 1.11479 1.12247 1.16413 1.16976 1.19047 1.25427 1.27731 1.31512 1.34140 1.38739 1.41258 1.46195 1.47283 1.73731 1.76121 5.83730 5.83926 5.87350 5.88043 5.90236 5.93903 8.73681 8.88922 22.23105 22.33246 22.41817 22.47282 22.50058 22.52933 22.53692 22.55242 22.58058 22.61219 22.66118 22.66664 22.67944 22.72270 22.75287 22.75644 31.53704 41.51186 41.52985 217.63277 217.80236 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 Cl Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H -0.002650 0.014864 -0.267674 -0.199318 -0.096342 0.059262 0.521588 0.299917 0.098924 -0.343417 0.134036 -0.368361 -0.384465 -0.364780 -0.334396 -0.097533 -0.228696 -0.219721 -0.223879 -0.117283 -0.225516 0.254263 0.261769 0.314201 0.271143 0.272250 0.264898 0.235380 0.235623 0.235913 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O O N C C C C C C C C C C C C C C C C -0.002650 0.014864 -0.267674 -0.199318 -0.096342 0.059262 0.521588 0.299917 0.098924 -0.089154 0.134036 -0.106592 -0.070264 -0.093637 -0.062145 -0.097533 0.036202 0.015659 0.011744 -0.117283 0.010397 0.00000 1.30029636e+00 6.65892668e-01 -5.48185449e-03 5.69789340e+02 -1.19741711e+00 2.01374811e+02 3.81840105e-02 -4.83357886e-02 7.48550614e+01 -0.7212 0.0017 0.0020 0.0029 1.4128 10.4661 25.3942 35.4129 54.1097 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3718 35.4070 54.1078 62.0848 78.3822 119.6900 125.2319 165.6019 168.3323 198.7848 205.4792 207.0514 256.7319 319.2630 341.3786 370.5756 383.1439 399.3048 403.4355 432.4846 441.0999 489.3364 498.4654 552.5936 583.5777 612.0406 649.5430 655.5896 673.3816 681.0197 696.8590 713.1022 732.8457 751.7381 756.8523 786.6945 810.1291 848.5044 861.7521 871.2963 877.5488 949.3837 953.0007 959.6753 987.9879 994.3685 1001.0152 1003.0881 1008.5486 1018.3512 1041.2612 1085.1855 1122.9558 1129.2239 1174.3969 1175.6680 1187.3180 1229.8010 1267.6326 1288.5671 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