Gaussian 09 GINC-KIMIK2030 CBGUSER 000249390 EM64L-G09RevD.01 3-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 261.61899999999986 0 1 AuxInfo=1/0/N:19,16,15,13,11,14,10,18,17,12,6,5,8,7,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s7;s5;s4s10;s6;s8;s11s12;s13;s1s14s16;s3s4;s18;s10;s11;s13;s14;s15;s16;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5632.inp" -scrdir="/scratch/" chk=000249390.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000249390 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 35 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 13 13 14 14 15 16 16 18 19 19 19 17 9 18 12 18 26 6 7 11 8 13 9 10 9 14 12 20 15 21 15 16 22 17 23 24 17 25 19 27 28 29 1.7233 1.2006 1.2114 1.4275 1.42 1.0223 1.4744 1.4303 1.3827 1.4308 1.3847 1.5128 1.3738 1.5084 1.3787 1.4244 1.0995 1.4073 1.0886 1.4047 1.4102 1.0877 1.4113 1.092 1.0885 1.3911 1.0914 1.5021 1.0983 1.1048 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 18 6 6 7 5 5 8 5 5 9 6 6 9 2 2 7 7 7 12 5 5 15 4 4 10 6 6 16 8 8 17 11 11 12 13 13 17 1 1 14 3 3 4 18 18 18 27 27 28 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 19 19 19 18 26 26 7 11 11 8 13 13 9 10 10 9 14 14 7 8 8 12 20 20 15 21 21 10 15 15 16 22 22 17 23 23 12 24 24 17 25 25 14 16 16 4 19 19 27 28 29 28 29 29 126.2419 115.4954 118.2627 108.721 131.1694 120.1096 108.4856 130.9277 120.5867 109.0742 122.0471 128.8787 109.3264 121.4832 129.1904 128.0222 127.585 104.3928 117.548 121.2995 121.1524 118.7726 121.3408 119.8866 121.8098 117.458 120.7322 118.5111 121.4271 120.0618 116.8796 121.8009 121.3195 120.7905 118.5611 120.6484 119.8856 119.7307 120.3837 118.2589 119.0873 122.6538 122.2804 124.2883 113.4313 112.7332 109.5837 112.7349 106.6371 108.1629 106.6348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 26 26 12 12 26 26 7 7 11 11 6 6 11 11 6 6 7 7 5 5 13 13 5 5 8 8 5 5 10 10 5 5 9 9 6 6 14 14 6 6 9 9 7 7 20 20 5 5 21 21 4 4 10 10 6 6 22 22 8 8 23 23 13 13 25 25 3 3 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 12 12 12 12 18 18 18 18 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 13 13 13 13 9 9 9 9 10 10 10 10 9 9 9 9 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 10 15 10 15 3 19 3 19 8 13 8 13 9 10 9 10 15 21 15 21 9 14 9 14 16 22 16 22 2 8 2 8 12 20 12 20 2 7 2 7 17 23 17 23 4 15 4 15 12 24 12 24 11 24 11 24 17 25 17 25 1 16 1 16 1 14 1 14 27 28 29 27 28 29 0.0426 -179.9601 -179.9621 0.0351 0.0006 179.9977 -179.9946 0.0026 0.0007 -179.9999 -179.9991 0.0003 0.0006 -179.999 -179.9996 0.0008 179.9998 -0.0008 0.0 179.9994 -0.0017 179.9988 179.9988 -0.0007 -179.9995 0.0006 -0.0001 179.9999 -179.9984 -0.0015 0.0011 179.998 -0.0005 -179.9987 180.0 0.0018 179.9989 0.002 -0.0016 -179.9985 0.001 -179.9985 -179.9985 0.0021 179.9965 -0.0006 -0.0053 179.9976 -0.0011 179.9985 179.9995 -0.0009 -179.9958 0.0045 0.0014 -179.9982 0.0006 -179.9994 -179.9995 0.0005 179.9996 -0.0005 -0.0009 179.999 179.9996 -0.0003 -0.0004 179.9997 118.5787 -0.0118 -118.6004 -61.4184 179.9912 61.4026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 174 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49256 LenC2= 8120 LenP2D= 26663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.01D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00625 0.00739 0.01015 0.01201 0.01328 0.01378 0.01427 0.01458 0.01600 0.01681 0.01719 0.01733 0.01810 0.01964 0.02009 0.02026 0.02080 0.02086 0.02122 0.02138 0.02173 0.02185 0.02198 0.02216 0.07097 0.07494 0.14385 0.15105 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16031 0.16049 0.18941 0.22393 0.22474 0.23101 0.23633 0.24229 0.24497 0.24658 0.24989 0.25000 0.25000 0.25013 0.25290 0.28082 0.30594 0.31537 0.31932 0.33210 0.33594 0.33875 0.33933 0.34599 0.34627 0.34663 0.34976 0.35038 0.35251 0.36175 0.36568 0.38360 0.40511 0.41016 0.41738 0.42891 0.43773 0.43954 0.44109 0.45951 0.46918 0.47330 0.48879 0.50377 0.56083 0.86087 1.01349 RFO step: Lambda=-1.54563141D-06. 1 2 0.00096290 0.00000088 0.00000071 0.00000029 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 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 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 3.44319 2.38040 2.38649 2.68420 2.65309 1.93359 2.80474 2.69593 2.65643 2.69787 2.65825 2.85089 2.64570 2.85129 2.64873 2.69814 2.06277 2.67175 2.06920 2.69213 2.68319 2.06916 2.67096 2.06698 2.07462 2.66689 2.06741 2.88891 2.08991 2.07672 2.08991 2.24803 2.01438 2.02078 1.89887 2.30294 2.08137 1.89161 2.30230 2.08927 1.89896 2.14674 2.23748 1.90254 2.13498 2.24567 2.23043 2.21996 1.83280 2.05126 2.12624 2.10569 2.07268 2.12293 2.08757 2.14649 2.04564 2.09105 2.07541 2.12464 2.08313 2.03959 2.11451 2.12909 2.12327 2.07932 2.08060 2.09321 2.10125 2.08872 2.07701 2.07226 2.13391 2.15417 2.14800 1.98101 1.94250 1.89404 1.94253 1.89786 1.88815 1.89786 0.00016 -3.14143 -3.14149 0.00010 -0.00010 3.14157 3.14155 0.00004 0.00000 -3.14159 3.14157 -0.00002 -0.00004 3.14158 3.14157 0.00000 -3.14158 0.00000 -0.00001 3.14157 0.00003 -3.14158 -3.14156 0.00001 3.14158 -0.00001 -0.00001 3.14159 3.14148 0.00006 -0.00014 -3.14156 0.00000 3.14158 -3.14156 0.00002 -3.14148 -0.00006 0.00014 3.14157 0.00000 -3.14158 3.14156 -0.00002 3.14158 0.00000 0.00001 -3.14158 0.00001 3.14158 -3.14157 0.00000 3.14159 0.00002 0.00000 -3.14158 0.00000 -3.14159 -3.14159 0.00000 3.14159 -0.00001 -0.00002 3.14157 -3.14159 0.00000 0.00000 -3.14159 2.08758 -0.00017 -2.08794 -1.05409 3.14135 1.05358 0.00015 -0.00053 -0.00018 0.00017 -0.00018 -0.00003 0.00004 0.00019 -0.00011 0.00008 -0.00006 0.00000 -0.00011 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0.00026 0.00002 -0.00021 -0.00013 -0.00005 -0.00027 -0.00014 -0.00066 -0.00003 0.00026 -0.00003 -0.00073 -0.00039 0.00113 -0.00002 -0.00032 0.00034 -0.00020 -0.00036 0.00057 -0.00003 -0.00047 0.00049 0.00024 -0.00035 0.00011 0.00015 -0.00017 0.00001 0.00011 0.00014 -0.00024 -0.00004 -0.00027 0.00030 -0.00024 -0.00008 0.00032 -0.00018 -0.00038 0.00055 -0.00051 -0.00031 0.00082 -0.00026 0.00007 0.00019 -0.00056 0.00050 0.00006 -0.00023 -0.00080 0.00103 -0.00034 -0.00042 0.00076 0.00095 -0.00046 0.00093 -0.00058 -0.00032 -0.00058 -0.00004 -0.00003 -0.00005 -0.00005 0.00020 -0.00023 0.00022 -0.00021 0.00000 -0.00012 0.00012 0.00000 0.00024 0.00014 0.00014 0.00004 -0.00014 -0.00010 -0.00001 0.00004 -0.00024 -0.00015 -0.00014 -0.00005 0.00014 0.00010 0.00002 -0.00003 0.00071 -0.00037 0.00081 -0.00027 -0.00004 0.00003 -0.00016 -0.00009 -0.00070 0.00037 -0.00080 0.00028 0.00004 -0.00001 0.00015 0.00009 0.00001 0.00001 -0.00006 -0.00007 -0.00003 0.00002 -0.00007 -0.00002 0.00002 -0.00002 0.00003 -0.00002 0.00001 -0.00001 0.00006 0.00003 -0.00002 -0.00001 0.00003 0.00005 0.00000 -0.00002 0.00002 0.00000 -0.00065 -0.00022 0.00023 -0.00023 0.00021 0.00066 3.44387 2.37974 2.38627 2.68489 2.65260 1.93350 2.80489 2.69651 2.65608 2.69813 2.65805 2.85081 2.64540 2.85114 2.64904 2.69815 2.06282 2.67194 2.06923 2.69186 2.68345 2.06919 2.67076 2.06686 2.07457 2.66662 2.06727 2.88825 2.08988 2.07698 2.08987 2.24729 2.01398 2.02191 1.89884 2.30263 2.08171 1.89141 2.30194 2.08983 1.89894 2.14628 2.23797 1.90278 2.13462 2.24579 2.23058 2.21979 1.83281 2.05136 2.12638 2.10544 2.07264 2.12267 2.08788 2.14626 2.04556 2.09137 2.07524 2.12426 2.08369 2.03908 2.11420 2.12991 2.12301 2.07939 2.08079 2.09265 2.10175 2.08878 2.07679 2.07145 2.13495 2.15384 2.14758 1.98177 1.94344 1.89358 1.94346 1.89727 1.88783 1.89728 0.00013 -3.14147 -3.14154 0.00005 0.00010 3.14135 -3.14141 -0.00017 0.00000 3.14148 -3.14150 -0.00002 0.00021 -3.14146 -3.14147 0.00004 3.14147 -0.00010 -0.00002 -3.14158 -0.00020 3.14145 3.14149 -0.00004 -3.14146 0.00009 0.00001 3.14156 -3.14100 -0.00032 0.00068 3.14136 -0.00004 -3.14157 3.14146 -0.00007 3.14100 0.00032 -0.00066 -3.14134 0.00004 -3.14159 -3.14148 0.00008 -3.14159 0.00000 -0.00006 3.14154 -0.00002 -3.14159 3.14155 -0.00002 -3.14157 0.00000 0.00002 3.14159 0.00002 3.14158 -3.14153 0.00003 3.14157 -0.00001 0.00001 -3.14156 3.14159 -0.00002 0.00002 -3.14158 2.08692 -0.00038 -2.08771 -1.05432 3.14156 1.05424 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000529 0.000075 0.003942 0.000963 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.527130e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 13 13 14 14 15 16 16 18 19 19 19 17 9 18 12 18 26 6 7 11 8 13 9 10 9 14 12 20 15 21 15 16 22 17 23 24 17 25 19 27 28 29 1.8221 1.2597 1.2629 1.4204 1.404 1.0232 1.4842 1.4266 1.4057 1.4277 1.4067 1.5086 1.4 1.5088 1.4016 1.4278 1.0916 1.4138 1.095 1.4246 1.4199 1.095 1.4134 1.0938 1.0978 1.4113 1.094 1.5287 1.1059 1.099 1.1059 -DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 12 12 18 6 6 7 5 5 8 5 5 9 6 6 9 2 2 7 7 7 12 5 5 15 4 4 10 6 6 16 8 8 17 11 11 12 13 13 17 1 1 14 3 3 4 18 18 18 27 27 28 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 19 19 19 18 26 26 7 11 11 8 13 13 9 10 10 9 14 14 7 8 8 12 20 20 15 21 21 10 15 15 16 22 22 17 23 23 12 24 24 17 25 25 14 16 16 4 19 19 27 28 29 28 29 29 128.8024 115.4153 115.7823 108.7972 131.9489 119.2539 108.3815 131.9123 119.7061 108.8025 122.9993 128.1982 109.0073 122.3252 128.6674 127.7942 127.1943 105.0114 117.5283 121.8248 120.6469 118.7559 121.635 119.6091 122.9851 117.2066 119.8083 118.9124 121.7328 119.3548 116.8597 121.1524 121.9879 121.6542 119.1361 119.2098 119.9323 120.3928 119.6749 119.004 118.7317 122.2643 123.4251 123.0711 113.5038 111.2968 108.5205 111.2988 108.7392 108.1831 108.7394 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 18 18 26 26 12 12 26 26 7 7 11 11 6 6 11 11 6 6 7 7 5 5 13 13 5 5 8 8 5 5 10 10 5 5 9 9 6 6 14 14 6 6 9 9 7 7 20 20 5 5 21 21 4 4 10 10 6 6 22 22 8 8 23 23 13 13 25 25 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 12 12 12 12 18 18 18 18 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 13 13 13 13 9 9 9 9 10 10 10 10 9 9 9 9 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 10 15 10 15 3 19 3 19 8 13 8 13 9 10 9 10 15 21 15 21 9 14 9 14 16 22 16 22 2 8 2 8 12 20 12 20 2 7 2 7 17 23 17 23 4 15 4 15 12 24 12 24 11 24 11 24 17 25 17 25 1 16 1 16 1 14 1 14 27 28 29 27 28 0.0093 -179.9909 -179.9942 0.0056 -0.0057 179.9988 -180.0022 0.0023 0.0001 180.0001 -180.0011 -0.0011 -0.0021 -180.0009 -180.0011 0.0001 180.0007 -0.0002 -0.0006 -180.0014 0.002 180.0005 180.002 0.0004 -180.0005 -0.0005 -0.0005 179.9996 -180.0065 0.0032 -0.0078 180.0019 0.0003 -180.0005 180.0017 0.001 180.0064 -0.0032 0.0081 -180.0015 -0.0001 -179.9991 -180.0019 -0.001 -180.0004 -0.0002 0.0003 180.0006 0.0006 -180.0006 180.0015 0.0002 -180.0 0.0013 -0.0003 180.001 0.0001 180.0 -179.9999 0.0 179.9999 -0.0003 -0.001 -180.0012 180.0 0.0003 0.0001 -179.9997 119.6093 -0.0095 -119.6299 -60.3952 179.986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 261.61899999999986 AuxInfo=1/0/N:19,16,15,13,11,14,10,18,17,12,6,5,8,7,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s7;s5;s4s10;s6;s8;s11s12;s13;s1s14s16;s3s4;s18;s10;s11;s13;s14;s15;s16;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.723273 0.000000 10.272160 4.924726 0.000000 10.002622 5.558361 2.306814 0.000000 5.937760 3.560286 5.211947 4.217982 0.000000 4.487571 3.558651 6.452637 5.671530 1.474385 0.000000 6.337546 2.442857 4.112511 3.717390 1.430273 2.360753 0.000000 3.959250 2.434275 6.350004 6.089525 2.357699 1.430802 2.387106 0.000000 5.302834 1.200577 4.979093 5.088784 2.397608 2.398105 1.512827 1.508379 0.000000 7.695872 3.117100 2.784782 2.492024 2.453213 3.672559 1.373806 3.737158 2.604806 0.000000 7.055685 4.815173 5.290621 3.725054 1.382713 2.601873 2.437576 3.715559 3.708217 2.853057 0.000000 8.598887 4.513943 2.913711 1.427535 2.791942 4.244164 2.392935 4.718082 3.853496 1.424358 2.444938 0.000000 4.004914 4.816411 7.767583 6.780787 2.601160 1.384683 3.719210 2.445563 3.712322 4.983462 3.291726 5.366343 0.000000 2.695299 3.114089 7.583718 7.457510 3.671730 2.451249 3.743588 1.378744 2.608529 5.067341 4.981907 6.094608 2.855480 0.000000 8.318344 5.193546 4.300077 2.420828 2.401181 3.831004 2.777606 4.705252 4.272031 2.459070 1.407308 1.404730 4.676335 6.054674 0.000000 2.689904 5.192173 8.822814 8.049458 3.831477 2.402149 4.710593 2.785893 4.275906 6.056591 4.678472 6.623117 1.410240 2.458793 6.043474 0.000000 1.723280 4.494536 8.725411 8.317349 4.216973 2.764344 4.699024 2.377473 3.836100 6.070384 5.339778 6.904324 2.424636 1.411349 6.595064 1.391082 0.000000 10.712632 5.701937 1.211426 1.420006 5.219632 6.597877 4.387978 6.753382 5.526251 3.018519 4.977770 2.539903 7.820781 8.068427 3.770453 8.999987 9.086998 0.000000 12.195003 7.184197 2.402911 2.443143 6.590895 8.009189 5.859987 8.237086 7.027811 4.500146 6.167709 3.819083 9.181158 9.561851 4.839186 10.407543 10.554761 1.502067 0.000000 8.196428 2.976340 2.076117 2.759053 3.455632 4.517884 2.160007 4.284791 2.904350 1.099484 3.952539 2.204078 5.878967 5.507631 3.459055 6.834467 6.662213 2.726042 4.214190 0.000000 7.115449 5.716872 6.321454 4.586392 2.159314 2.925027 3.435942 4.255858 4.556068 3.941582 1.088567 3.427433 3.139362 5.375057 2.166146 4.542766 5.453803 5.914779 7.001713 5.041065 0.000000 4.859813 5.717242 8.114575 6.835949 2.923608 2.161253 4.256688 3.441895 4.558337 5.375565 3.139902 5.478330 1.087687 3.943136 4.539998 2.169932 3.409516 8.006670 9.275991 6.369330 2.634869 0.000000 2.855453 2.986364 7.805669 7.985967 4.519247 3.451481 4.298725 2.163378 2.917310 5.516241 5.878270 6.691642 3.947432 1.092002 6.836424 3.446403 2.187838 8.432416 9.934442 5.758611 6.367269 5.035057 0.000000 9.206182 6.278163 4.830895 2.638600 3.380147 4.737120 3.866103 5.725507 5.358366 3.448420 2.151765 2.171870 5.404288 7.051811 1.088500 6.806299 7.488287 4.058248 4.834306 4.364044 2.470162 5.076931 7.874479 0.000000 2.837577 6.277617 9.844266 8.948739 4.751815 3.392663 5.740559 3.877205 5.366293 7.065216 5.425528 7.531460 2.169491 3.442558 6.824528 1.091448 2.159222 9.963957 11.341707 7.882545 5.101512 2.496383 4.340586 7.489397 0.000000 10.624793 6.487141 3.195607 1.022273 4.717636 6.192008 4.475724 6.787341 5.920841 3.377281 3.941131 2.083075 7.172471 8.165804 2.536032 8.506877 8.914595 2.106229 2.546588 3.765056 4.617658 7.075863 8.774413 2.306866 9.334881 0.000000 12.584558 7.737008 3.131194 2.768864 6.895099 8.330991 6.282427 8.651752 7.510383 4.965582 6.353265 4.142192 9.444153 9.990139 4.997285 10.705393 10.925995 2.176544 1.098251 4.792679 7.109207 9.466928 10.411596 4.850226 11.604675 2.620563 0.000000 12.755674 7.479453 2.555162 3.381220 7.361137 8.728329 6.475780 8.805109 7.493424 5.102482 7.078308 4.662510 9.962266 10.082448 5.802047 11.129240 11.163295 2.142264 1.104814 4.596146 7.967347 10.139607 10.350387 5.887277 12.102072 3.626224 1.766794 0.000000 12.584355 7.736531 3.131332 2.768781 6.895071 8.330927 6.282208 8.651525 7.510049 4.965299 6.353422 4.142149 9.444179 9.989877 4.997491 10.705357 10.925831 2.176576 1.098265 4.792204 7.109479 9.467068 10.411235 4.850641 11.604695 2.620419 1.778853 1.766779 0.000000 1.1479533 0.1415123 0.1260823 -9.99461 -9.97017 -9.96920 -9.93003 -9.92928 -9.92778 -9.92733 -9.92504 -9.92491 -9.92387 -9.92185 -9.91740 -9.91440 -9.91282 -9.19231 -7.01758 -7.00424 -7.00357 -0.99548 -0.99266 -0.87569 -0.84149 -0.81737 -0.78083 -0.73578 -0.71390 -0.70138 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-0.09406 -0.22010 0.23969 1.17431 0.81368 0.75133 0.46315 0.92577 0.91581 0.78471 -0.03993 -0.24097 0.23352 1.17453 0.81358 0.79212 0.30783 0.93238 0.88949 0.69102 0.42732 0.10939 0.15984 1.17430 0.81385 0.74750 0.63181 0.93858 0.95956 0.74345 0.09181 0.23441 0.20264 1.17432 0.81401 0.74892 0.54623 0.92234 0.95083 0.76769 0.09473 0.14614 0.23446 1.17438 0.81403 0.76537 0.30308 0.81357 0.95716 0.80466 -0.10639 -0.24928 0.19951 1.17432 0.81401 0.74974 0.54632 0.91841 0.95271 0.76899 0.03984 0.19533 0.23671 1.17433 0.81391 0.75032 0.57574 0.92157 0.95946 0.75392 0.04483 0.20699 0.19892 1.17432 0.81406 0.74765 0.55168 0.92955 0.92002 0.78837 0.19520 0.11801 0.25747 1.17437 0.81404 0.75443 0.50930 0.94226 0.91621 0.76397 0.10795 0.00110 0.22254 1.17436 0.81396 0.75329 0.60532 0.81176 0.94720 0.84044 -0.04349 0.00088 0.25615 1.17452 0.81414 0.79625 0.21712 0.91733 0.84557 0.73829 0.04183 0.06980 0.14936 1.17415 0.81428 0.72480 0.72126 0.87646 0.95105 0.93135 0.15208 0.26859 0.20574 0.49676 0.15157 0.51888 0.23279 0.51847 0.22898 0.50960 0.19275 0.51869 0.24963 0.51311 0.22980 0.49784 0.19462 0.50718 0.24896 0.50281 0.22859 0.50717 0.24898 3.4904 7.0327 -0.0073 7.8512 -94.8142 -115.5090 -118.5385 9.6721 0.0034 -0.0009 14.8064 -5.8884 -8.9179 9.6721 0.0034 -0.0009 301.3509 68.4738 -0.1913 15.8315 82.4477 -0.0990 40.1602 -4.5635 -0.1762 0.0467 -8215.2932 -1223.4961 -130.5665 13.2504 -0.1967 -65.7672 0.7314 -0.4888 0.7870 -1637.5549 -1544.2733 -238.3317 0.1382 -0.1656 -33.7596 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 0 261.61899999999986 AuxInfo=1/0/N:19,16,15,13,11,14,10,18,17,12,6,5,8,7,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s7;s5;s4s10;s6;s8;s11s12;s13;s1s14s16;s3s4;s18;s10;s11;s13;s14;s15;s16;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.841023 0.000000 10.543370 5.061926 0.000000 10.174264 5.597716 2.349311 0.000000 6.083884 3.607342 5.362338 4.255841 0.000000 4.626050 3.608263 6.614608 5.718124 1.484204 0.000000 6.471371 2.488340 4.267494 3.745880 1.426625 2.366993 0.000000 4.083381 2.482181 6.508929 6.126919 2.361660 1.427653 2.394095 0.000000 5.418660 1.259653 5.129081 5.109973 2.387168 2.391215 1.508624 1.508836 0.000000 7.850027 3.148085 2.907744 2.502882 2.484149 3.710428 1.400044 3.766650 2.616925 0.000000 7.235367 4.874628 5.412865 3.743629 1.405722 2.639748 2.443635 3.744573 3.715603 2.876554 0.000000 8.776908 4.552239 2.990158 1.420419 2.837787 4.297723 2.417956 4.757492 3.868876 1.427792 2.478401 0.000000 4.119780 4.877399 7.956119 6.860901 2.640247 1.406685 3.749946 2.450989 3.722658 5.049412 3.363539 5.454807 0.000000 2.795537 3.147385 7.751258 7.513991 3.704075 2.478479 3.769985 1.401650 2.623724 5.111692 5.042557 6.154749 2.874478 0.000000 8.493695 5.237507 4.391436 2.428468 2.426357 3.868524 2.783056 4.731185 4.275083 2.467869 1.413829 1.424616 4.751112 6.108745 0.000000 2.789931 5.247911 9.013527 8.131935 3.876216 2.434365 4.746099 2.800635 4.292579 6.123397 4.757677 6.713025 1.419884 2.473664 6.123547 0.000000 1.822057 4.533913 8.906847 8.392521 4.264078 2.804171 4.734341 2.398441 3.853153 6.129662 5.421093 6.985688 2.451007 1.413413 6.671644 1.411257 0.000000 10.928288 5.803792 1.262875 1.403954 5.291678 6.683857 4.471304 6.845194 5.613975 3.079247 5.012362 2.547146 7.931870 8.177402 3.779731 9.118137 9.205617 0.000000 12.426994 7.320369 2.457420 2.453584 6.665308 8.099797 5.957515 8.344440 7.139187 4.580215 6.191054 3.837443 9.291731 9.689831 4.839747 10.529766 10.686370 1.528746 0.000000 8.332838 2.995065 2.210539 2.769044 3.476803 4.545923 2.182525 4.308643 2.919995 1.091572 3.968123 2.195230 5.932440 5.540983 3.461304 6.887895 6.706894 2.809237 4.329853 0.000000 7.317121 5.790894 6.440567 4.602595 2.188535 2.977133 3.450581 4.299333 4.575447 3.971308 1.094971 3.462520 3.229225 5.455034 2.174314 4.643781 5.558700 5.939760 7.004254 5.062872 0.000000 4.966780 5.793801 8.321539 6.941048 2.979064 2.190413 4.303537 3.457018 4.581240 5.462575 3.231249 5.592229 1.094955 3.969234 4.640028 2.176990 3.438170 8.132684 9.394632 6.443546 2.745765 0.000000 2.952366 2.985796 7.941804 8.016282 4.537165 3.471018 4.307415 2.178817 2.920254 5.534534 5.923342 6.724904 3.968257 1.093801 6.869641 3.469957 2.198201 8.519767 10.047731 5.765767 6.435104 5.063035 0.000000 9.404026 6.329274 4.887952 2.627554 3.419120 4.791985 3.880872 5.765986 5.371547 3.457882 2.171549 2.182037 5.500981 7.123120 1.097844 6.910107 7.586951 4.028122 4.778471 4.364324 2.489365 5.201563 7.923921 0.000000 2.901853 6.333929 10.043468 9.045315 4.806417 3.430991 5.782764 3.894420 5.385904 7.141235 5.519265 7.635468 2.187410 3.454581 6.921476 1.094027 2.171934 10.090534 11.469960 7.943250 5.220759 2.510167 4.362401 7.614419 0.000000 10.793884 6.524828 3.221382 1.023212 4.745771 6.229975 4.494494 6.816618 5.934041 3.384569 3.946485 2.076554 7.245327 8.217196 2.534187 8.583810 8.985894 2.065843 2.505206 3.773648 4.617454 7.174088 8.801372 2.281408 9.428076 0.000000 12.772000 7.841608 3.181396 2.758683 6.923100 8.373876 6.338110 8.714735 7.581453 5.011134 6.327540 4.127383 9.504583 10.075219 4.954707 10.778340 11.012040 2.188210 1.105931 4.878859 7.058347 9.533648 10.485592 4.749745 11.682978 2.557438 0.000000 12.998257 7.626508 2.566999 3.371818 7.439205 8.826358 6.579562 8.924672 7.618891 5.179672 7.102864 4.670400 10.079353 10.222896 5.798290 11.259921 11.305020 2.147570 1.098952 4.713741 7.972473 10.262583 10.478218 5.827347 12.237342 3.574286 1.792115 0.000000 12.771950 7.841603 3.181526 2.758498 6.922983 8.373777 6.338026 8.714670 7.581391 5.011051 6.327387 4.127240 9.504472 10.075169 4.954532 10.778248 11.011975 2.188236 1.105932 4.878814 7.058186 9.533516 10.485561 4.749541 11.682880 2.557116 1.791510 1.792119 0.000000 1.1301021 0.1366453 0.1220004 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= 202 202 202 202 202 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49256 LenC2= 8073 LenP2D= 26467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.10D-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= 201 201 201 201 201 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1241.43407453282 -1241.37612221130 0.057952321516 -1241.65742440909 -0.281302197787 -1241.65302938429 0.004395024800 -1241.76046339454 -0.107434010256 -1241.77955359008 -0.019090195535 -1241.78045711370 -0.000903523622 -1241.78062620713 -0.000169093428 -1241.78066489032 -0.000038683192 -1241.78066728962 -0.000002399303 -1241.78062017163 0.000047117995 -1241.78062018021 -0.000000008581 -1241.78062028603 -0.000000105822 -1241.78062048995 -0.000000203918 -1241.78062050317 -0.000000013223 -1241.78062050377 -0.000000000603 -1241.78062050380 -0.000000000026 -1241.78062050383 -0.000000000027 -1241.78062050386 -0.000000000029 -1241.78062050 19 1.237721034471e+03 -5.651560081115e+03 1.803954942304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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. 1.37321463e+00 2.76688309e+00 -2.87084027e-03 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 17 8 8 7 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 -0.044720912 -0.015136961 0.000013634 0.011728117 -0.087543977 0.000131056 -0.022296256 -0.070045311 0.000049226 -0.003268147 -0.004128655 0.000005372 -0.008228403 -0.016098703 0.000021448 0.011559952 -0.011300304 0.000019191 -0.018014462 0.009132177 -0.000020512 0.010858088 0.010260168 -0.000017283 -0.009030477 0.082632111 -0.000116876 0.014636823 -0.012569520 0.000022917 0.003497331 0.010886492 -0.000014291 0.018386164 -0.006564517 0.000014257 -0.004942626 0.007624894 -0.000012261 -0.007351483 -0.005710834 0.000007261 -0.004186177 0.006154665 -0.000007208 0.000100544 0.013801462 -0.000020635 0.024237254 -0.000892820 0.000006686 0.012138184 0.069380236 -0.000053201 0.019056857 -0.005728745 0.000021013 -0.002025614 0.006377980 -0.000011347 -0.001372059 0.004351203 -0.000007249 -0.000001768 0.004978661 -0.000007221 -0.000161833 -0.001493002 0.000001615 0.004954854 0.003701228 -0.000004660 -0.002436492 0.000034167 -0.000000237 0.002161051 -0.001163710 -0.000001041 -0.000846236 0.004232083 -0.003655605 -0.003579148 0.000592554 -0.000004010 -0.000853127 0.004236977 0.003639959 0.087543977 0.018893250 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1241.79735922862 -1241.79739604384 -0.000036815220 -1241.79738918037 0.000006863468 -1241.79739725650 -0.000008076133 -1241.79739752223 -0.000000265725 -1241.79739756995 -0.000000047726 -1241.79739757717 -0.000000007221 -1241.79739757782 -0.000000000650 -1241.79739757790 -0.000000000078 -1241.79739757789 0.000000000010 -1241.79739758 10 1.236745870579e+03 -5.612725737193e+03 1.785022797752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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. (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 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 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1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74384 1.22402 0.97471 1.01011 1.08969 0.92675 1.78396 1.80109 1.80243 0.22875 0.22734 0.22787 0.68437 0.90318 0.91344 0.60463 0.92313 0.97855 1.13256 0.85910 0.98125 0.86430 1.34577 1.06696 0.94347 0.39815 0.20779 0.34032 1.13253 0.85918 0.97491 0.86431 1.30534 1.06167 1.00875 0.41840 0.23682 0.38151 1.15915 0.83111 0.82396 0.75060 0.96720 0.98562 1.16560 0.13026 0.14969 0.48651 1.17431 0.81375 0.75131 0.45673 0.90523 0.92989 0.78198 -0.13369 -0.20074 0.21772 1.17434 0.81374 0.75383 0.44938 0.91615 0.92487 0.76763 -0.11903 -0.19979 0.21579 1.17432 0.81367 0.74768 0.50304 0.92945 0.90420 0.78218 -0.09704 -0.23152 0.24105 1.17433 0.81372 0.75020 0.47876 0.91590 0.91306 0.78670 -0.03014 -0.24471 0.23641 1.17461 0.81362 0.78969 0.35454 0.92326 0.87259 0.67863 0.43602 0.09378 0.17517 1.17433 0.81387 0.74892 0.63140 0.92484 0.96045 0.74032 0.11418 0.22745 0.20228 1.17435 0.81403 0.74914 0.55629 0.91450 0.94444 0.76243 0.09279 0.14706 0.23597 1.17439 0.81407 0.76472 0.31038 0.81282 0.95223 0.80337 -0.11047 -0.25045 0.20141 1.17436 0.81403 0.74983 0.55705 0.90736 0.94697 0.76524 0.04001 0.19593 0.24004 1.17436 0.81394 0.75186 0.58260 0.90930 0.96263 0.74796 0.04817 0.20153 0.19987 1.17435 0.81408 0.74813 0.56257 0.92544 0.91068 0.78263 0.18562 0.11190 0.25975 1.17441 0.81407 0.75625 0.52148 0.93845 0.90992 0.75645 0.10150 0.00096 0.22651 1.17450 0.81397 0.74933 0.64614 0.77289 0.93050 0.82887 -0.03605 -0.02952 0.25521 1.17458 0.81418 0.79466 0.24776 0.90174 0.83666 0.72792 0.06312 0.06131 0.16287 1.17418 0.81430 0.72466 0.72754 0.86597 0.94894 0.92572 0.15297 0.26507 0.19978 0.50042 0.14659 0.51538 0.23767 0.51467 0.23533 0.50742 0.19068 0.51497 0.26067 0.51100 0.23132 0.49761 0.18970 0.50474 0.25697 0.50448 0.22199 0.50474 0.25699 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 Cl O O N 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 -0.047827 -0.139662 -0.243417 -0.449691 0.303519 0.303089 0.232972 0.205763 -0.311906 -0.538055 -0.390989 0.527528 -0.390823 -0.392234 -0.475161 -0.199992 -0.105827 0.215196 -0.799130 0.352987 0.246954 0.249998 0.301894 0.224365 0.257675 0.312688 0.238287 0.273527 0.238271 0.00000 1.38995339e+00 3.06753822e+00 -3.89047237e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5329 7.7969 -0.0099 8.5600 -98.5706 -116.6716 -119.2677 10.8053 -0.0080 0.0027 12.9327 -5.1683 -7.7644 10.8053 -0.0080 0.0027 312.9939 76.0353 -0.2053 13.9834 98.1028 -0.1574 42.5760 -2.9383 -0.1876 0.0632 -8692.9004 -1247.0725 -132.1419 42.7666 -0.5127 -63.0807 0.7535 -0.6037 0.7969 -1710.1556 -1607.7270 -242.2919 0.2131 -0.2396 -32.4982 0 -1241.7973976 7.422E-9 1.46E-4 9.6151275,-3.8424937,-5.7726338,8.0335075,-0.0059264,0.0020235 C01 [X(C15H10Cl1N1O2)] 1.3899534 3.0675382 -0.0038905 @ -0.000154629 -0.000016397 -0.000000102 -0.000091607 0.000523262 0.000007090 0.000017299 0.000178706 -0.000004511 0.000411102 -0.000118009 -0.000002575 0.000115961 0.000268357 -0.000001357 -0.000211192 0.000094143 -0.000000430 0.000140264 -0.000294125 0.000009465 0.000215107 -0.000075106 0.000008431 0.000056301 -0.000505417 -0.000023068 -0.000079049 0.000081245 0.000000856 -0.000141259 -0.000070924 0.000000081 -0.000309732 0.000051415 -0.000001025 0.000130485 0.000021398 -0.000000597 -0.000312815 -0.000120629 0.000000807 0.000175479 -0.000055202 -0.000000382 -0.000275650 -0.000018665 -0.000000001 0.000453009 0.000157806 -0.000000580 -0.000026928 -0.000034188 0.000012236 -0.000351977 0.000030653 -0.000003545 0.000034602 -0.000015939 -0.000000452 -0.000032553 0.000003030 0.000000247 0.000057158 0.000007185 0.000000148 0.000063387 0.000020135 0.000000003 -0.000010628 -0.000000785 0.000000360 0.000011916 -0.000033312 0.000000159 -0.000096507 0.000013861 -0.000000672 0.000084076 -0.000016612 0.000019656 0.000045992 -0.000058786 -0.000000214 0.000082387 -0.000017100 -0.000020029 261.61899999999986 AuxInfo=1/0/N:19,16,15,13,11,14,10,18,17,12,6,5,8,7,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s7;s5;s4s10;s6;s8;s11s12;s13;s1s14s16;s3s4;s18;s10;s11;s13;s14;s15;s16;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000249390 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H10ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.61899999999986 0 1 AuxInfo=1/0/N:19,16,15,13,11,14,10,18,17,12,6,5,8,7,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s7;s5;s4s10;s6;s8;s11s12;s13;s1s14s16;s3s4;s18;s10;s11;s13;s14;s15;s16;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6077.inp" -scrdir="/scratch/" chk=000249390-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000249390 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 35 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 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| 0.000524 0.000147 0.004303 0.001173 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.755806e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1349.1596571445 218 508 218 70 70 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 29 29 29 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 0 261.61899999999986 AuxInfo=1/0/N:19,16,15,13,11,14,10,18,17,12,6,5,8,7,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s7;s5;s4s10;s6;s8;s11s12;s13;s1s14s16;s3s4;s18;s10;s11;s13;s14;s15;s16;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.841023 0.000000 10.543370 5.061925 0.000000 10.174264 5.597717 2.349311 0.000000 6.083884 3.607343 5.362337 4.255841 0.000000 4.626050 3.608264 6.614607 5.718124 1.484205 0.000000 6.471371 2.488340 4.267493 3.745880 1.426625 2.366993 0.000000 4.083381 2.482182 6.508929 6.126919 2.361660 1.427653 2.394095 0.000000 5.418660 1.259653 5.129080 5.109973 2.387167 2.391215 1.508623 1.508835 0.000000 7.850028 3.148085 2.907743 2.502882 2.484149 3.710429 1.400045 3.766651 2.616925 0.000000 7.235367 4.874628 5.412864 3.743629 1.405722 2.639748 2.443636 3.744573 3.715603 2.876554 0.000000 8.776908 4.552239 2.990157 1.420419 2.837787 4.297723 2.417957 4.757492 3.868876 1.427792 2.478401 0.000000 4.119779 4.877399 7.956119 6.860901 2.640248 1.406685 3.749947 2.450989 3.722658 5.049413 3.363539 5.454808 0.000000 2.795537 3.147385 7.751258 7.513991 3.704075 2.478479 3.769985 1.401650 2.623724 5.111693 5.042556 6.154749 2.874478 0.000000 8.493695 5.237507 4.391436 2.428468 2.426357 3.868525 2.783057 4.731185 4.275083 2.467869 1.413829 1.424616 4.751113 6.108745 0.000000 2.789931 5.247911 9.013527 8.131936 3.876216 2.434366 4.746099 2.800636 4.292579 6.123398 4.757677 6.713026 1.419884 2.473664 6.123547 0.000000 1.822056 4.533913 8.906847 8.392522 4.264078 2.804172 4.734341 2.398441 3.853154 6.129662 5.421093 6.985689 2.451006 1.413414 6.671645 1.411257 0.000000 10.928287 5.803791 1.262876 1.403953 5.291677 6.683857 4.471303 6.845193 5.613975 3.079246 5.012362 2.547145 7.931870 8.177401 3.779730 9.118137 9.205617 0.000000 12.426994 7.320369 2.457421 2.453584 6.665308 8.099798 5.957515 8.344441 7.139187 4.580215 6.191054 3.837443 9.291732 9.689832 4.839747 10.529767 10.686370 1.528747 0.000000 8.332839 2.995065 2.210538 2.769044 3.476803 4.545923 2.182525 4.308643 2.919996 1.091571 3.968123 2.195229 5.932440 5.540984 3.461304 6.887896 6.706894 2.809236 4.329853 0.000000 7.317121 5.790895 6.440566 4.602595 2.188535 2.977133 3.450582 4.299332 4.575447 3.971308 1.094971 3.462520 3.229225 5.455034 2.174314 4.643781 5.558700 5.939759 7.004255 5.062872 0.000000 4.966780 5.793801 8.321538 6.941048 2.979064 2.190413 4.303537 3.457017 4.581240 5.462575 3.231248 5.592229 1.094955 3.969234 4.640028 2.176990 3.438171 8.132683 9.394632 6.443546 2.745764 0.000000 2.952366 2.985796 7.941804 8.016281 4.537164 3.471017 4.307414 2.178817 2.920254 5.534534 5.923341 6.724904 3.968256 1.093801 6.869640 3.469957 2.198201 8.519767 10.047732 5.765768 6.435104 5.063035 0.000000 9.404026 6.329274 4.887952 2.627554 3.419119 4.791984 3.880872 5.765985 5.371547 3.457882 2.171548 2.182037 5.500982 7.123120 1.097843 6.910107 7.586951 4.028121 4.778472 4.364323 2.489364 5.201562 7.923921 0.000000 2.901854 6.333930 10.043468 9.045315 4.806417 3.430991 5.782764 3.894419 5.385903 7.141235 5.519264 7.635468 2.187409 3.454581 6.921475 1.094026 2.171934 10.090533 11.469960 7.943250 5.220759 2.510167 4.362400 7.614419 0.000000 10.793883 6.524828 3.221382 1.023212 4.745770 6.229975 4.494493 6.816618 5.934041 3.384568 3.946485 2.076553 7.245327 8.217195 2.534186 8.583810 8.985894 2.065843 2.505206 3.773647 4.617453 7.174087 8.801371 2.281408 9.428075 0.000000 12.772001 7.841608 3.181397 2.758683 6.923100 8.373876 6.338110 8.714735 7.581453 5.011134 6.327540 4.127383 9.504583 10.075219 4.954707 10.778340 11.012041 2.188211 1.105932 4.878859 7.058347 9.533648 10.485592 4.749745 11.682978 2.557438 0.000000 12.998257 7.626507 2.566999 3.371818 7.439204 8.826358 6.579561 8.924671 7.618891 5.179671 7.102863 4.670399 10.079353 10.222896 5.798289 11.259921 11.305020 2.147570 1.098951 4.713740 7.972473 10.262582 10.478218 5.827347 12.237341 3.574286 1.792115 0.000000 12.771950 7.841603 3.181526 2.758498 6.922982 8.373776 6.338025 8.714669 7.581391 5.011050 6.327386 4.127239 9.504472 10.075168 4.954531 10.778248 11.011975 2.188236 1.105932 4.878813 7.058186 9.533515 10.485560 4.749540 11.682879 2.557116 1.791511 1.792119 0.000000 C15H10ClNO2 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 0 261.61899999999986 AuxInfo=1/0/N:19,16,15,13,11,14,10,18,17,12,6,5,8,7,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s7;s5;s4s10;s6;s8;s11s12;s13;s1s14s16;s3s4;s18;s10;s11;s13;s14;s15;s16;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1301021 0.1366453 0.1220004 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49256 LenC2= 8073 LenP2D= 26467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.10D-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= 201 201 201 201 201 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1241.46146507523 -1241.23722849110 0.224236584131 -1241.63996307953 -0.402734588427 -1241.64395642915 -0.003993349618 -1241.73987873468 -0.095922305533 -1241.79360165900 -0.053722924316 -1241.79634911736 -0.002747458361 -1241.79726042950 -0.000911312141 -1241.79737797736 -0.000117547857 -1241.79738397220 -0.000005994841 -1241.79741386339 -0.000029891188 -1241.79741298493 0.000000878451 -1241.79741426708 -0.000001282142 -1241.79741426736 -0.000000000287 -1241.79741433315 -0.000000065782 -1241.79741433837 -0.000000005228 -1241.79741433861 -0.000000000237 -1241.79741433864 -0.000000000026 -1241.79741433868 -0.000000000043 -1241.79741434 19 1.236745753009e+03 -5.612725423671e+03 1.785022599179e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 939524096 MDV= 654435689 LenX= 654435689 LenY= 654387724 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184718. 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.15D-14 1.11D-09 XBig12= 1.05D+03 2.23D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.15D-14 1.11D-09 XBig12= 1.83D+02 2.19D+00. 87 vectors produced by pass 2 Test12= 1.15D-14 1.11D-09 XBig12= 1.48D+00 1.58D-01. 87 vectors produced by pass 3 Test12= 1.15D-14 1.11D-09 XBig12= 1.36D-03 5.27D-03. 77 vectors produced by pass 4 Test12= 1.15D-14 1.11D-09 XBig12= 3.07D-07 4.52D-05. 20 vectors produced by pass 5 Test12= 1.15D-14 1.11D-09 XBig12= 3.87D-11 6.42D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.11D-09 XBig12= 1.06D-14 9.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 447 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 369.299 -1.858 190.326 0.001 0.000 73.195 647.758 3.352 482.954 0.002 0.000 110.816 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1898.100S Sat Feb 3 15:46:03 2018 -100.71007 -18.76899 -18.75377 -14.06089 -10.02426 -9.99951 -9.98015 -9.97833 -9.94030 -9.93856 -9.93656 -9.93629 -9.93543 -9.93491 -9.93371 -9.93136 -9.92772 -9.92377 -9.91792 -9.18907 -7.01487 -7.00112 -7.00069 -0.96796 -0.95995 -0.88207 -0.83313 -0.80891 -0.77626 -0.73830 -0.71468 -0.70200 -0.69215 -0.65841 -0.62862 -0.59613 -0.57143 -0.55517 -0.53329 -0.52905 -0.48861 -0.47587 -0.45164 -0.44227 -0.42755 -0.42260 -0.42239 -0.41363 -0.40552 -0.39861 -0.39805 -0.38211 -0.37574 -0.36832 -0.36312 -0.35866 -0.35067 -0.34878 -0.33224 -0.33061 -0.32539 -0.30896 -0.28335 -0.27602 -0.25429 -0.25068 -0.24275 -0.21901 -0.21431 -0.20215 -0.12830 -0.08310 -0.05355 -0.04731 -0.02177 -0.01323 0.00560 0.02960 0.07358 0.08859 0.09108 0.09367 0.10493 0.11418 0.11703 0.12495 0.13285 0.14221 0.14577 0.15980 0.16329 0.16656 0.16859 0.18834 0.19147 0.19632 0.21779 0.23011 0.23619 0.24230 0.24750 0.25360 0.25733 0.26316 0.26847 0.27704 0.28066 0.28348 0.29149 0.29338 0.30169 0.30961 0.31332 0.31619 0.33615 0.33930 0.34595 0.35307 0.35761 0.36538 0.36631 0.36939 0.37245 0.37714 0.38040 0.39322 0.39784 0.40118 0.40581 0.42053 0.43423 0.43620 0.45948 0.45977 0.47824 0.48417 0.49794 0.50278 0.50776 0.51197 0.53064 0.53165 0.53754 0.56212 0.58423 0.58750 0.60547 0.61774 0.63165 0.63667 0.64786 0.65854 0.68472 0.71112 0.71431 0.73023 0.75156 0.76638 0.77739 0.78185 0.80211 0.81074 0.82279 0.83082 0.83784 0.86753 0.90788 0.92072 0.94015 0.94256 0.95528 0.97124 0.98121 0.98683 1.00354 1.03699 1.05371 1.07039 1.11091 1.11918 1.12926 1.14621 1.17910 1.18470 1.19329 1.21489 1.22152 1.23461 1.29710 1.37963 1.38326 1.42542 1.43710 1.66598 1.70545 5.86866 5.90092 5.90342 8.81831 22.22481 22.39514 22.42050 22.48974 22.55220 22.57174 22.59691 22.60220 22.61387 22.66558 22.69202 22.71159 22.73147 22.77321 22.80029 31.47603 41.52812 41.54529 217.72343 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 Cl O O N 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 -0.047831 -0.139650 -0.243405 -0.449674 0.303433 0.303175 0.232993 0.205617 -0.311916 -0.538089 -0.390973 0.527580 -0.390805 -0.392193 -0.475195 -0.199996 -0.105808 0.215190 -0.799124 0.353016 0.246959 0.250000 0.301896 0.224367 0.257679 0.312683 0.238281 0.273526 0.238265 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 Cl O O N C C C C C C C C C C C C C C C -0.047831 -0.139650 -0.243405 -0.136991 0.303433 0.303175 0.232993 0.205617 -0.311916 -0.185073 -0.144014 0.527580 -0.140806 -0.090297 -0.250828 0.057682 -0.105808 0.215190 -0.049052 0.00000 -1.46979347e+00 3.03010136e+00 -9.51543898e-05 3.69298598e+02 -1.85806188e+00 1.90326275e+02 6.27812099e-04 4.52863611e-04 7.31947805e+01 -71.1799 -0.3235 -0.0019 -0.0011 0.0009 6.4829 10.1268 33.9520 54.1597 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -71.1792 33.9464 54.1584 79.7823 86.8383 134.0279 148.2615 157.2030 172.4298 217.9001 249.7044 261.9004 310.9211 349.4140 361.4804 379.5609 406.5685 443.3483 472.8280 495.6128 530.2568 551.4993 568.9369 590.0434 594.7368 639.3547 641.3367 671.7328 686.9350 727.2158 754.6844 770.0536 822.2881 834.5854 847.3472 858.6273 921.6833 927.8809 952.0174 958.1881 959.8496 973.6941 986.1355 1015.4763 1032.0076 1054.3242 1083.0868 1118.8124 1146.3077 1170.8271 1213.2355 1221.7721 1254.4906 1274.0555 1287.6916 1357.0450 1364.1540 1376.9786 1413.4277 1437.9716 1448.4829 1463.9121 1468.3795 1484.6221 1509.7234 1591.3996 1595.8708 1601.9068 1621.2325 1636.1912 1642.7120 2988.4438 3073.4906 3115.1505 3139.3484 3142.8298 3149.7162 3168.3682 3172.0548 3190.3786 3519.6637 1.0506 8.3272 6.2258 4.9663 7.0744 4.0817 6.8205 8.9076 5.7407 11.5862 5.3278 5.4100 6.7213 6.6449 6.1115 4.7475 3.3826 3.5361 5.5610 4.2451 5.4549 5.7829 3.0809 6.7105 3.0312 7.4634 1.2116 6.6180 3.9982 6.2913 6.3474 3.4277 2.5506 1.6849 1.7276 6.0810 1.5246 6.4522 1.4302 1.3917 2.9526 1.5042 2.5048 2.9046 1.6644 1.8756 3.6195 1.9842 1.6532 2.1878 1.7142 2.8080 1.5258 1.7340 2.3333 4.5178 4.8646 1.2401 3.7662 2.3174 1.2031 5.4611 1.0467 3.9287 1.9526 8.5069 7.6540 7.1463 7.7919 6.1462 7.8289 1.0385 1.0984 1.0889 1.0979 1.0901 1.0953 1.0934 1.0957 1.0938 1.0765 0.0031 0.0057 0.0108 0.0186 0.0314 0.0432 0.0883 0.1297 0.1006 0.3241 0.1957 0.2186 0.3828 0.4780 0.4705 0.4030 0.3294 0.4095 0.7325 0.6144 0.9037 1.0363 0.5876 1.3765 0.6317 1.7975 0.2936 1.7594 1.1116 1.9603 2.1300 1.1976 1.0161 0.6915 0.7308 2.6414 0.7631 3.2730 0.7637 0.7528 1.6027 0.8402 1.4351 1.7647 1.0444 1.2284 2.5016 1.4634 1.2799 1.7670 1.4866 2.4696 1.4147 1.6584 2.2795 4.9019 5.3337 1.3854 4.4331 2.8232 1.4872 6.8954 1.3297 5.1019 2.6222 12.6934 11.4851 10.8045 12.0666 9.6945 12.4473 5.4643 6.1131 6.2256 6.3749 6.3437 6.4021 6.4671 6.4959 6.5593 7.8569 0.0171 0.4181 7.8484 0.8841 1.3795 0.3653 1.0142 1.7096 0.1229 0.8551 8.0664 0.3154 0.7654 8.5716 7.9235 0.3158 1.9681 0.1790 0.5852 34.4145 3.6010 13.0862 1.0602 21.4709 2.0949 5.4021 62.8356 13.2036 2.5939 0.4267 26.6867 0.0474 79.6813 35.1643 1.5127 3.3834 5.4869 4.2829 1.7451 0.0351 13.6976 27.4684 32.5878 2.1626 7.8493 13.5686 27.8295 26.1878 6.6404 120.4405 5.2017 93.7136 14.8010 40.1176 71.9514 139.0120 1.2158 67.6938 228.7178 53.5198 76.2676 122.7479 20.6794 312.6343 171.5437 7.6566 63.0742 75.4017 45.1774 8.7297 182.0885 8.2427 14.3380 23.6393 6.1938 3.3956 15.3960 0.2910 6.7151 11.8808 14.6013 17 8 8 7 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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