Gaussian 09 GINC-KIMIK2032 CBGUSER 000085915 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 177.54409999999996 0 1 AuxInfo=1/0/N:9,10,12,5,6,11,8,7,1,4,3,2/E:(1,2)(4,5)/CRV:6.3,8.3,11.1,12.1/rA:26ClO1O1NCCC3CCCC3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s1s7;s5;s6;s3s8;s11;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10052.inp" -scrdir="/scratch/" chk=000085915.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000085915 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 35 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 10 11 12 12 12 8 7 11 5 6 7 9 13 14 10 15 16 8 11 17 18 19 20 21 22 23 12 24 25 26 1.7865 1.2347 1.2312 1.4573 1.46 1.3995 1.5193 1.0952 1.0957 1.5193 1.0966 1.0927 1.5239 1.5152 1.0876 1.095 1.0948 1.0943 1.094 1.095 1.0945 1.5079 1.0924 1.0937 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 4 9 9 13 4 4 4 10 10 15 2 2 4 1 1 1 7 7 11 5 5 5 18 18 19 6 6 6 21 21 22 3 3 8 11 11 11 24 24 25 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 6 7 7 9 13 14 13 14 14 10 15 16 15 16 16 4 8 8 7 11 17 11 17 17 18 19 20 19 20 20 21 22 23 22 23 23 8 12 12 24 25 26 25 26 26 115.4348 122.2825 122.2827 111.1789 109.8156 108.6075 110.9577 108.752 107.418 111.1822 108.7161 111.1688 109.4705 110.6455 105.4709 122.9138 120.6947 116.3893 108.6374 106.5808 104.5524 113.7724 112.8132 109.8709 111.0832 111.267 110.3215 107.6815 108.2014 108.1647 112.1016 111.0029 110.1931 107.3174 108.1887 107.8785 122.0447 120.9311 117.0188 109.9602 109.6087 109.5717 108.8233 110.2099 108.6429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 2 2 2 4 4 4 1 1 7 7 17 17 3 3 3 8 8 8 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 9 13 14 9 13 14 10 15 16 10 15 16 2 8 2 8 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 11 17 1 11 17 3 12 3 12 3 12 24 25 26 24 25 26 -90.0052 33.1794 150.3762 90.0025 -146.8129 -29.6161 -89.9919 30.5867 146.2587 90.0004 -149.421 -33.7489 0.001 -179.461 -179.9908 0.5472 -58.8659 61.0917 -178.8502 178.6067 -61.4357 58.6224 60.6666 -179.3758 -59.3177 -58.0501 61.9527 -178.6024 -178.1828 -58.1799 61.2649 65.9967 -174.0004 -54.5555 33.8505 -84.6807 149.2889 -146.6747 94.7941 -31.2364 -94.3554 84.8045 25.3478 -155.4922 152.9153 -27.9247 116.8475 -2.7425 -121.8741 -62.3224 178.0875 58.956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 156 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 26 26 26 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= 5460 NPrTT= 26858 LenC2= 5147 LenP2D= 17202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.37D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00241 0.00425 0.00509 0.00525 0.00719 0.00938 0.01181 0.02440 0.02807 0.03603 0.04332 0.04383 0.05405 0.05559 0.05582 0.05620 0.05687 0.05769 0.05797 0.06779 0.07328 0.08126 0.09520 0.09607 0.10858 0.12827 0.13146 0.15548 0.15784 0.15891 0.15987 0.16007 0.16035 0.16047 0.16131 0.16295 0.17920 0.21614 0.22227 0.22669 0.22800 0.23497 0.24682 0.25194 0.27035 0.27662 0.30572 0.30590 0.31553 0.31879 0.32780 0.33887 0.34122 0.34184 0.34245 0.34251 0.34302 0.34314 0.34326 0.34394 0.34400 0.34518 0.34661 0.34843 0.35540 0.36672 0.37247 0.41652 0.50449 0.88086 0.88760 RFO step: Lambda=-1.23393399D-07. 1 2 3 0.00283574 0.00000383 0.00000000 0.00000271 0.00000015 0.00000015 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 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 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 3.55494 2.39811 2.38466 2.81184 2.81131 2.61179 2.91578 2.08979 2.08376 2.91770 2.08974 2.08510 2.94273 2.91437 2.07268 2.08423 2.08897 2.08864 2.08793 2.08766 2.08848 2.85115 2.08927 2.07989 2.08966 2.04335 2.04792 2.19105 1.96281 1.87725 1.88032 1.93366 1.91517 1.89242 1.97240 1.86406 1.91907 1.91384 1.94194 1.84666 2.14688 2.10336 2.03238 1.90201 1.94705 1.82944 1.90365 1.97507 1.90651 1.92270 1.94778 1.92201 1.89557 1.88893 1.88542 1.94469 1.93977 1.92314 1.87959 1.88728 1.88736 2.04898 2.16771 2.06468 1.91728 1.91989 1.91760 1.94377 1.85766 1.90667 -1.54802 0.58572 2.62248 1.55156 -2.59789 -0.56113 -1.57369 0.53226 2.52806 1.61377 -2.56347 -0.56766 -0.03942 3.13842 3.05620 -0.04915 -1.08829 1.01882 3.11268 3.09339 -1.08269 1.01117 1.00431 3.11142 -1.07791 -1.10272 0.99368 3.08552 3.10310 -1.08368 1.00816 1.06625 -3.12053 -1.02868 0.73568 -1.39372 2.76354 -2.44119 1.71259 -0.41333 2.46650 -0.73717 -1.71472 1.36479 0.45219 -2.75149 2.37136 0.22573 -1.87388 -0.70359 -2.84922 1.33436 0.00003 0.00000 -0.00019 -0.00001 -0.00002 0.00004 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 -0.00006 0.00005 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00001 -0.00002 -0.00001 0.00007 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00011 0.00005 -0.00026 0.00010 -0.00006 -0.00008 -0.00001 -0.00004 0.00002 0.00010 -0.00002 0.00000 -0.00002 0.00025 0.00002 0.00000 0.00002 -0.00002 0.00003 0.00001 0.00000 0.00023 0.00007 0.00001 -0.00005 0.00002 -0.00021 0.00016 -0.00007 -0.00005 0.00007 0.00008 -0.00001 -0.00001 -0.00010 -0.00001 0.00008 0.00004 -0.00006 0.00006 -0.00018 0.00025 -0.00006 0.00022 -0.00010 -0.00036 0.00016 -0.00032 0.00038 -0.00012 -0.00006 0.00007 0.00007 0.00002 0.00002 -0.00012 0.00007 -0.00004 0.00003 0.00004 0.00002 0.00022 0.00026 -0.00050 -0.00044 0.00017 0.00011 0.00014 -0.00025 0.00026 -0.00160 -0.00159 -0.00159 -0.00209 -0.00208 -0.00208 0.00033 0.00031 0.00042 0.00087 0.00086 0.00096 0.00059 0.00038 0.00005 -0.00016 0.00027 0.00024 0.00027 0.00033 0.00030 0.00033 0.00030 0.00027 0.00030 0.00036 0.00036 0.00041 0.00040 0.00041 0.00045 0.00034 0.00035 0.00040 -0.00113 -0.00124 -0.00162 -0.00093 -0.00105 -0.00143 -0.00061 -0.00075 -0.00029 -0.00043 -0.00034 -0.00048 -0.00143 -0.00143 -0.00193 -0.00128 -0.00127 -0.00177 -0.00005 -0.00005 -0.00005 -0.00004 0.00000 0.00014 -0.00003 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00014 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00003 0.00001 0.00001 -0.00004 0.00005 -0.00003 -0.00006 0.00014 -0.00003 0.00001 -0.00003 0.00006 0.00001 0.00004 -0.00006 -0.00001 -0.00005 0.00000 0.00005 -0.00006 -0.00004 -0.00008 0.00009 0.00027 0.00000 -0.00026 -0.00001 -0.00004 0.00002 0.00003 -0.00003 0.00003 -0.00001 -0.00002 0.00005 -0.00001 -0.00001 0.00000 0.00008 -0.00008 0.00001 0.00027 -0.00014 -0.00006 -0.00005 0.00003 -0.00005 -0.00131 -0.00141 -0.00141 -0.00088 -0.00097 -0.00097 0.00108 0.00105 0.00102 0.00061 0.00058 0.00054 -0.00005 0.00014 0.00042 0.00062 0.00009 0.00009 0.00012 0.00021 0.00021 0.00024 0.00026 0.00026 0.00029 0.00024 0.00021 0.00023 0.00023 0.00020 0.00022 0.00033 0.00030 0.00032 -0.00076 -0.00081 -0.00067 -0.00096 -0.00100 -0.00087 -0.00061 -0.00038 -0.00054 -0.00031 -0.00053 -0.00030 0.00045 0.00043 0.00062 0.00020 0.00018 0.00036 0.00007 0.00000 -0.00031 0.00006 -0.00005 0.00006 -0.00004 -0.00004 0.00004 0.00011 -0.00001 -0.00001 -0.00016 0.00024 0.00005 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00026 0.00004 -0.00002 -0.00004 0.00003 -0.00025 0.00021 -0.00010 -0.00012 0.00021 0.00005 0.00000 -0.00004 -0.00003 0.00000 0.00012 -0.00002 -0.00007 0.00001 -0.00018 0.00030 -0.00012 0.00018 -0.00018 -0.00027 0.00042 -0.00031 0.00012 -0.00013 -0.00010 0.00010 0.00010 0.00000 0.00005 -0.00013 0.00005 0.00001 0.00002 0.00003 0.00002 0.00030 0.00019 -0.00049 -0.00017 0.00003 0.00005 0.00009 -0.00021 0.00021 -0.00291 -0.00300 -0.00300 -0.00297 -0.00305 -0.00305 0.00141 0.00136 0.00143 0.00148 0.00144 0.00150 0.00054 0.00053 0.00047 0.00046 0.00036 0.00033 0.00038 0.00054 0.00051 0.00057 0.00056 0.00053 0.00059 0.00060 0.00057 0.00064 0.00063 0.00061 0.00067 0.00068 0.00065 0.00071 -0.00189 -0.00205 -0.00230 -0.00189 -0.00205 -0.00230 -0.00123 -0.00114 -0.00083 -0.00075 -0.00087 -0.00078 -0.00098 -0.00100 -0.00131 -0.00108 -0.00109 -0.00141 3.55500 2.39811 2.38435 2.81190 2.81126 2.61185 2.91574 2.08974 2.08380 2.91782 2.08973 2.08510 2.94257 2.91461 2.07273 2.08423 2.08898 2.08863 2.08794 2.08766 2.08848 2.85141 2.08931 2.07987 2.08962 2.04338 2.04768 2.19127 1.96271 1.87714 1.88053 1.93371 1.91517 1.89237 1.97237 1.86406 1.91918 1.91382 1.94187 1.84666 2.14670 2.10366 2.03226 1.90219 1.94687 1.82917 1.90407 1.97476 1.90663 1.92256 1.94767 1.92211 1.89567 1.88893 1.88547 1.94456 1.93982 1.92315 1.87961 1.88731 1.88738 2.04928 2.16790 2.06419 1.91710 1.91992 1.91765 1.94386 1.85744 1.90688 -1.55093 0.58272 2.61948 1.54859 -2.60094 -0.56418 -1.57229 0.53362 2.52949 1.61525 -2.56203 -0.56616 -0.03888 3.13895 3.05667 -0.04869 -1.08793 1.01914 3.11306 3.09393 -1.08218 1.01173 1.00487 3.11195 -1.07732 -1.10212 0.99425 3.08616 3.10373 -1.08308 1.00883 1.06693 -3.11988 -1.02797 0.73379 -1.39577 2.76125 -2.44308 1.71054 -0.41563 2.46528 -0.73831 -1.71556 1.36404 0.45132 -2.75226 2.37038 0.22473 -1.87519 -0.70466 -2.85031 1.33295 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000024 0.009287 0.002836 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.410011e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 10 11 12 12 12 8 7 11 5 6 7 9 13 14 10 15 16 8 11 17 18 19 20 21 22 23 12 24 25 26 1.8812 1.269 1.2619 1.488 1.4877 1.3821 1.543 1.1059 1.1027 1.544 1.1058 1.1034 1.5572 1.5422 1.0968 1.1029 1.1054 1.1053 1.1049 1.1047 1.1052 1.5088 1.1056 1.1006 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 5 6 4 4 4 9 9 13 4 4 4 10 10 15 2 2 4 1 1 1 7 7 11 5 5 5 18 18 19 6 6 6 21 21 22 3 3 8 11 11 11 24 24 25 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 6 7 7 9 13 14 13 14 14 10 15 16 15 16 16 4 8 8 7 11 17 11 17 17 18 19 20 19 20 20 21 22 23 22 23 23 8 12 12 24 25 26 25 26 26 117.0754 117.3374 125.538 112.4607 107.5588 107.7345 110.7906 109.7311 108.4275 113.0102 106.8025 109.9543 109.6551 111.265 105.8056 123.0071 120.5134 116.4466 108.9771 111.5577 104.8192 109.0709 113.1634 109.2351 110.1625 111.5993 110.1233 108.608 108.2277 108.0266 111.4225 111.1405 110.1877 107.6928 108.1334 108.1377 117.3979 124.2005 118.2972 109.8518 110.0017 109.8702 111.3698 106.4359 109.2441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 2 2 2 4 4 4 1 1 7 7 17 17 3 3 3 8 8 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 9 13 14 9 13 14 10 15 16 10 15 16 2 8 2 8 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 11 17 1 11 17 3 12 3 12 3 12 24 25 26 24 25 -88.695 33.559 150.2571 88.8978 -148.8482 -32.1502 -90.1659 30.496 144.8472 92.4621 -146.876 -32.5248 -2.2586 179.8181 175.1071 -2.8161 -62.3545 58.3739 178.3432 177.238 -62.0336 57.9357 57.5427 178.2711 -61.7596 -63.1813 56.9337 176.7875 177.7946 -62.0904 57.7634 61.0919 -178.7931 -58.9393 42.1515 -79.8543 158.3393 -139.87 98.1242 -23.6823 141.3202 -42.2368 -98.2464 78.1965 25.9085 -157.6485 135.8688 12.9332 -107.3654 -40.3125 -163.2481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 177.54409999999996 AuxInfo=1/0/N:9,10,12,5,6,11,8,7,1,4,3,2/E:(1,2)(4,5)/CRV:6.3,8.3,11.1,12.1/rA:26ClO1O1NCCC3CCCC3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s1s7;s5;s6;s3s8;s11;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.904080 0.000000 3.386008 3.193175 0.000000 3.919861 2.315417 3.691515 0.000000 5.117213 2.855505 4.745355 1.457324 0.000000 4.472731 3.644230 4.155635 1.459980 2.466359 0.000000 2.693292 1.234703 2.854314 1.399546 2.502237 2.504580 0.000000 1.786476 2.401608 2.406493 2.485338 3.859713 2.859662 1.523903 0.000000 5.997634 3.509180 4.730352 2.455999 1.519307 3.267991 3.315127 4.610195 0.000000 4.717921 4.400853 5.324307 2.458211 3.268160 1.519301 3.317366 3.475161 4.421581 0.000000 2.651853 3.228337 1.231154 3.374146 4.677475 3.574914 2.545538 1.515224 4.997502 4.514388 0.000000 3.415259 4.683242 2.387065 4.511822 5.892962 4.275692 3.883357 2.577922 6.223562 5.012738 1.507927 0.000000 5.808200 3.818277 5.660630 2.098885 1.095186 2.560482 3.337403 4.543640 2.167493 2.979285 5.453835 6.528445 0.000000 5.026883 2.524681 5.071953 2.084080 1.095707 3.334867 2.620523 4.105956 2.139904 3.914702 5.057788 6.386932 1.765906 0.000000 5.518117 4.364145 4.736992 2.088423 2.529819 1.096593 3.338399 3.847878 2.962957 2.149756 4.338847 4.990814 2.402384 3.576168 0.000000 4.216359 3.893960 3.551580 2.116029 3.339622 1.092653 2.684024 2.502623 3.895175 2.161666 2.856207 3.311132 3.601596 4.172813 1.742310 0.000000 2.313188 3.255419 3.236998 2.649596 4.088874 2.496125 2.188714 1.087622 4.989632 2.761892 2.144559 2.650897 4.537331 4.473386 3.546851 2.069458 0.000000 5.668806 3.082009 4.073298 2.721579 2.168942 3.731197 3.126012 4.385561 1.095026 5.007588 4.569041 5.889021 3.080898 2.492800 3.621965 4.136998 4.978418 0.000000 6.388089 4.215167 4.778096 2.741327 2.171053 3.067730 3.756793 4.808801 1.094787 4.336012 5.004629 6.043869 2.533079 3.062852 2.468283 3.564372 5.050944 1.768012 0.000000 6.921919 4.273435 5.744881 3.401847 2.158808 4.200784 4.256453 5.630674 1.094263 5.196814 6.066268 7.314489 2.501006 2.472348 3.788948 4.919575 6.008452 1.773431 1.772826 0.000000 3.953456 4.163787 5.220347 2.732063 3.731736 2.180755 3.140987 3.044754 5.011879 1.093951 4.281588 4.751707 3.621945 4.144224 3.076447 2.567918 2.245833 5.445170 5.082703 5.822133 0.000000 5.379423 4.670057 6.093038 2.745886 3.069103 2.167950 3.765507 4.254328 4.333429 1.095050 5.391034 6.032159 2.472309 3.612181 2.487078 3.073443 3.678786 5.075755 4.361433 4.914403 1.763243 0.000000 5.433905 5.402307 5.898462 3.403407 4.201987 2.157343 4.256944 4.170626 5.197491 1.094478 5.016210 5.220832 3.814893 4.942536 2.494463 2.468113 3.298150 5.820899 4.918010 5.965635 1.772592 1.769999 0.000000 3.110652 5.033555 3.076895 5.126067 6.546227 4.949056 4.330734 2.861708 7.034151 5.446055 2.142827 1.092363 7.169931 6.924615 5.782854 4.058107 2.874212 6.691698 6.951929 8.115683 4.978709 6.463308 5.655697 0.000000 4.303312 5.345882 2.508417 5.248696 6.543590 5.031797 4.647955 3.497708 6.648345 5.921936 2.139383 1.093698 7.229953 7.072107 5.600811 4.029821 3.693048 6.213790 6.388350 7.724962 5.763819 6.932569 6.085041 1.777747 0.000000 3.943654 5.061922 3.099664 4.372593 5.763506 3.790305 4.060959 2.830954 6.150284 4.415964 2.138223 1.092776 6.239688 6.393525 4.432337 2.742332 2.509676 5.997576 5.836106 7.240604 4.270503 5.484544 4.433937 1.792254 1.776078 0.000000 1.0384251 0.5274213 0.5166733 -10.00455 -9.97307 -9.95171 -9.93440 -9.91013 -9.90425 -9.88524 -9.18528 -7.01164 -6.99702 -6.99620 -0.98813 -0.96504 -0.87253 -0.81550 -0.72078 -0.70509 -0.69221 -0.65201 -0.59804 -0.58641 -0.52314 -0.49384 -0.47825 -0.45732 -0.43770 -0.43299 -0.41738 -0.40657 -0.38953 -0.38432 -0.38085 -0.36567 -0.36259 -0.35454 -0.34835 -0.33390 -0.33194 -0.32613 -0.32497 -0.30664 -0.27533 -0.26262 -0.22082 -0.20687 -0.20528 -0.09429 -0.03109 0.02105 0.05289 0.07166 0.08430 0.09352 0.10166 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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 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 -100.70496 -18.77334 -18.73383 -14.03481 -10.00979 -10.00455 -9.97307 -9.95171 -9.93440 -9.91013 -9.90425 -9.88524 -9.18528 -7.01164 -6.99702 -6.99620 -0.98813 -0.96504 -0.87253 -0.81550 -0.72078 -0.70509 -0.69221 -0.65201 -0.59804 -0.58641 -0.52314 -0.49384 -0.47825 -0.45732 -0.43770 -0.43299 -0.41738 -0.40657 -0.38953 -0.38432 -0.38085 -0.36567 -0.36259 -0.35454 -0.34835 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0.000000 3.911019 4.142569 0.000000 3.976900 2.330554 3.695284 0.000000 5.140603 2.769108 4.988685 1.487963 0.000000 4.593575 3.714516 3.535717 1.487683 2.538178 0.000000 2.805191 1.269023 3.289408 1.382098 2.452152 2.552178 0.000000 1.881192 2.458074 2.400405 2.500443 3.871522 2.946761 1.557228 0.000000 6.085080 3.400656 5.160945 2.519733 1.542966 3.360009 3.290747 4.653419 0.000000 4.851133 4.567487 4.609825 2.528402 3.383840 1.543981 3.435147 3.614138 4.543443 0.000000 2.837139 3.174571 1.261907 3.366031 4.646252 3.664367 2.524436 1.542219 4.973339 4.667363 0.000000 3.174724 3.371202 2.451353 4.377848 5.424349 4.989045 3.283770 2.619327 5.554566 6.042694 1.508765 0.000000 5.820719 3.760262 5.661908 2.104712 1.105868 2.604279 3.296654 4.564425 2.194313 3.062425 5.449816 6.378177 0.000000 4.970413 2.406512 5.551183 2.104637 1.102678 3.395381 2.543896 4.065847 2.178404 4.027328 4.973574 5.543924 1.791582 0.000000 5.639029 4.368939 4.105192 2.094571 2.575321 1.105843 3.345962 3.926029 3.019336 2.180679 4.412725 5.671984 2.433893 3.620343 0.000000 4.380913 3.964688 2.586956 2.133320 3.396653 1.103389 2.736693 2.604453 3.972103 2.199337 2.972603 4.404964 3.644241 4.216127 1.762114 0.000000 2.407770 3.345746 2.532171 2.654149 4.125362 2.549027 2.229720 1.096814 5.038615 2.898267 2.167019 3.498576 4.584699 4.476368 3.603612 2.109994 0.000000 5.770091 2.948880 4.846932 2.801732 2.184113 3.844820 3.110242 4.429237 1.102929 5.149536 4.531876 4.845126 3.105056 2.502931 3.698244 4.238138 5.024766 0.000000 6.507410 4.122242 4.914793 2.794138 2.204194 3.151308 3.738093 4.867773 1.105434 4.442851 5.003704 5.733824 2.572075 3.107857 2.523375 3.633573 5.101549 1.793466 0.000000 6.999527 4.172405 6.262058 3.468336 2.185359 4.288151 4.241043 5.678697 1.105263 5.309941 6.049445 6.546173 2.523769 2.530660 3.840751 4.997906 6.066766 1.789042 1.788793 0.000000 4.086303 4.428020 4.542869 2.838701 3.897103 2.202451 3.320162 3.184817 5.178031 1.104883 4.423769 5.761355 3.754407 4.318555 3.108565 2.569914 2.368810 5.629477 5.217172 5.990790 0.000000 5.413338 4.768834 5.548162 2.787002 3.170391 2.198789 3.819792 4.329562 4.451940 1.104741 5.490509 6.768624 2.558844 3.702502 2.549118 3.118544 3.768904 5.199319 4.482370 5.025621 1.784134 0.000000 5.659632 5.586533 4.953693 3.474452 4.297451 2.187013 4.401790 4.380511 5.288913 1.105178 5.250592 6.707555 3.871363 5.043181 2.507149 2.537886 3.516069 5.945010 4.990937 6.038615 1.789488 1.789422 0.000000 3.140475 2.630874 3.233417 4.142032 4.967053 5.056499 2.939501 2.758907 5.083921 6.123117 2.152122 1.105594 5.995227 4.907401 5.716655 4.697620 3.807621 4.283317 5.457085 5.984687 5.867921 6.694915 6.922689 0.000000 4.263476 4.168134 2.605089 5.005904 5.966946 5.514817 4.082129 3.528222 5.833252 6.707570 2.150292 1.100628 6.931148 6.187469 6.043338 4.842696 4.307799 5.053814 5.881780 6.806875 6.546583 7.466322 7.285730 1.822230 0.000000 2.956171 4.004582 3.089848 5.148889 6.267692 5.715708 3.954159 3.017579 6.547321 6.583685 2.152511 1.105800 7.189885 6.298264 6.506317 5.101460 3.810183 5.860296 6.768364 7.532009 6.134447 7.337684 7.232183 1.771147 1.799014 0.000000 0.9760245 0.5248130 0.5070363 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 26858 LenC2= 5141 LenP2D= 17175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.69D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -977.382012377536 -976.846159087091 0.535853290445 -977.492583674149 -0.646424587058 -977.670703346224 -0.178119672075 -977.700196684849 -0.029493338624 -977.739358471340 -0.039161786492 -977.739855186701 -0.000496715360 -977.739908165506 -0.000052978805 -977.739914441967 -0.000006276461 -977.739835267349 0.000079174618 -977.739831984572 0.000003282777 -977.739835929992 -0.000003945420 -977.739835941866 -0.000000011875 -977.739835989269 -0.000000047403 -977.739835991158 -0.000000001889 -977.739835991244 -0.000000000086 -977.739835991281 -0.000000000038 -977.739835991263 0.000000000018 -977.739835991 18 9.747250441075e+02 -4.014978421105e+03 1.205819286400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.24901080e-01 2.35735648e+00 -9.07391116e-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 17 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025219033 -0.005715336 0.033177174 0.006274308 -0.034639994 0.017654422 0.006962668 -0.033178311 -0.013197828 -0.018293035 0.004862910 0.000053271 -0.001550714 -0.013771233 0.008250282 0.000661720 0.002635971 -0.002009045 0.019199971 0.019285147 -0.015893496 0.016524525 0.014006397 -0.011822421 0.002888611 -0.004359669 -0.006361480 0.002434299 0.009828826 0.000889749 -0.009557421 0.014073977 -0.005720646 -0.000383213 -0.001230871 -0.002395871 0.003095496 0.006570009 0.000573383 -0.000768638 -0.002466585 0.005745429 0.003814245 -0.000733723 -0.004759331 -0.006120917 0.000403873 -0.004627032 0.001528926 0.007350697 -0.000904407 -0.003736495 -0.003546859 0.001336472 0.000512716 0.003493523 -0.006758167 0.006692838 -0.003368961 -0.000713798 -0.004988611 -0.000413898 0.004771987 0.005504654 -0.000454526 0.002721398 0.000175815 0.007813522 -0.002188265 -0.004464424 0.005999401 0.005528303 -0.002187326 -0.002629919 -0.003143713 0.000999035 0.010185631 -0.000206369 0.034639994 0.010209869 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -977.762845312742 -977.762886412312 -0.000041099570 -977.762882494151 0.000003918161 -977.762886835618 -0.000004341467 -977.762886922582 -0.000000086964 -977.762886940405 -0.000000017824 -977.762886943082 -0.000000002677 -977.762886943223 -0.000000000141 -977.762886943221 0.000000000002 -977.762886943 9 9.739426685943e+02 -3.989249436335e+03 1.193499315659e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 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 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 -100.700374 -18.778920 -18.744998 -14.048299 -10.016882 -10.015342 -9.982151 -9.952332 -9.942765 -9.906664 -9.902798 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6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74384 1.22401 0.97447 1.01138 1.08690 0.92908 1.79496 1.80354 1.78854 0.22818 0.22745 0.22885 0.82141 0.93141 0.73804 0.81112 0.97164 0.69363 1.13253 0.85917 0.97286 0.86328 1.27685 1.04867 1.04880 0.43639 0.24682 0.36740 1.13257 0.85912 0.97945 0.86454 1.12681 1.09211 1.13998 0.39055 0.33820 0.28575 1.15924 0.83104 0.82502 0.69247 0.96001 0.98399 1.12014 0.05420 0.12380 0.36106 1.17433 0.81428 0.73598 0.62463 0.83906 0.85853 0.93181 0.12040 0.10317 0.14952 1.17432 0.81427 0.73319 0.65013 0.95412 0.79164 0.88909 0.20853 0.06157 0.12691 1.17451 0.81413 0.78392 0.23702 0.85510 0.85979 0.77416 0.00856 0.03097 0.16066 1.17448 0.81383 0.72294 0.85935 0.84277 0.95128 0.77059 0.16127 0.22935 0.10188 1.17425 0.81439 0.72665 0.67849 0.93369 0.89848 0.87632 0.23486 0.17464 0.14457 1.17425 0.81438 0.72657 0.67824 0.91988 0.89111 0.89670 0.21218 0.16023 0.16998 1.17474 0.81386 0.80236 0.32002 0.78902 0.78649 0.84372 0.09645 0.07611 0.01705 1.17417 0.81432 0.72625 0.70746 0.89851 0.89433 0.95604 0.17355 0.17175 0.23004 0.51584 0.27348 0.50930 0.23021 0.51452 0.25590 0.51221 0.21963 0.51032 0.17322 0.50864 0.23896 0.51039 0.28044 0.50858 0.27077 0.51032 0.26547 0.50961 0.26925 0.50821 0.26605 0.49804 0.21605 0.50563 0.24787 0.49873 0.24300 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 Cl O O N C C C C C C C C H H H H H H H H H H H H H H -0.008449 -0.252764 -0.209065 -0.110976 -0.351708 -0.403774 0.301178 -0.627739 -0.656326 -0.643518 0.280178 -0.746408 0.210689 0.260491 0.229580 0.268159 0.316463 0.252403 0.209170 0.220649 0.224207 0.221142 0.225741 0.285908 0.246503 0.258264 0.00000 1.24931033e+00 4.45993739e-01 -3.53680848e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1754 1.1336 -0.8990 3.4895 -70.0911 -80.2968 -88.8085 3.7803 0.5056 5.3438 9.6411 -0.5647 -9.0764 3.7803 0.5056 5.3438 40.2069 -106.7900 8.4112 27.5492 -44.9333 -6.4713 26.3619 -49.4047 0.2564 -9.2265 -1844.9063 -927.0910 -713.6451 86.1067 74.4845 93.0915 -38.9144 34.5042 -21.0076 -477.1693 -445.9933 -294.1975 -9.6135 8.9664 50.3962 0 -977.7628869 6.885E-9 4.711E-5 7.1678951,-0.4198227,-6.7480724,2.8105565,0.3759086,3.97296 C01 [X(C8H14Cl1N1O2)] 1.2493103 0.4459937 -0.3536808 @ -0.000020776 0.000013861 0.000026823 0.000038163 -0.000000649 0.000018802 -0.000045471 -0.000094778 0.000162068 0.000043066 0.000044091 -0.000047768 -0.000028640 -0.000004563 -0.000005160 -0.000013160 -0.000022843 0.000027520 -0.000103852 0.000029801 0.000009051 0.000085415 -0.000124689 -0.000013397 0.000008499 0.000000155 0.000013515 0.000018503 0.000022121 0.000003586 0.000053532 0.000156527 -0.000230610 -0.000057323 -0.000038351 0.000003510 -0.000000704 0.000008900 -0.000007603 0.000020676 0.000002099 0.000015022 -0.000004446 -0.000000033 0.000004483 -0.000002977 0.000004845 -0.000013550 -0.000005937 0.000010293 0.000008003 -0.000001450 0.000000034 0.000006748 0.000007251 0.000011089 -0.000001322 0.000000733 0.000000941 -0.000000950 -0.000007395 -0.000001716 0.000002947 0.000000792 0.000007793 -0.000001959 -0.000010598 0.000007157 -0.000004334 0.000006784 -0.000004970 0.000012495 0.000007862 -0.000004504 -0.000004123 0.000011453 -0.000022613 0.000016202 177.54409999999996 AuxInfo=1/0/N:9,10,12,5,6,11,8,7,1,4,3,2/E:(1,2)(4,5)/CRV:6.3,8.3,11.1,12.1/rA:26ClO1O1NCCC3CCCC3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s1s7;s5;s6;s3s8;s11;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000085915 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H14ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 177.54409999999996 0 1 AuxInfo=1/0/N:9,10,12,5,6,11,8,7,1,4,3,2/E:(1,2)(4,5)/CRV:6.3,8.3,11.1,12.1/rA:26ClO1O1NCCC3CCCC3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s1s7;s5;s6;s3s8;s11;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3445.inp" -scrdir="/scratch/" chk=000085915-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 000085915 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 35 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000312 0.000068 0.051704 0.014002 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.347389e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 844.0445672701 156 356 156 51 51 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 26 26 26 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 0 177.54409999999996 AuxInfo=1/0/N:9,10,12,5,6,11,8,7,1,4,3,2/E:(1,2)(4,5)/CRV:6.3,8.3,11.1,12.1/rA:26ClO1O1NCCC3CCCC3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s1s7;s5;s6;s3s8;s11;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.064448 0.000000 3.911019 4.142569 0.000000 3.976899 2.330553 3.695284 0.000000 5.140603 2.769108 4.988686 1.487963 0.000000 4.593575 3.714516 3.535717 1.487684 2.538178 0.000000 2.805191 1.269023 3.289408 1.382098 2.452152 2.552178 0.000000 1.881192 2.458075 2.400405 2.500443 3.871523 2.946761 1.557228 0.000000 6.085080 3.400655 5.160945 2.519732 1.542965 3.360009 3.290747 4.653419 0.000000 4.851133 4.567487 4.609825 2.528403 3.383841 1.543981 3.435147 3.614139 4.543443 0.000000 2.837140 3.174572 1.261906 3.366030 4.646252 3.664367 2.524436 1.542219 4.973338 4.667362 0.000000 3.174724 3.371203 2.451354 4.377848 5.424350 4.989045 3.283770 2.619327 5.554566 6.042694 1.508765 0.000000 5.820719 3.760262 5.661908 2.104712 1.105868 2.604280 3.296654 4.564425 2.194313 3.062426 5.449816 6.378177 0.000000 4.970414 2.406512 5.551183 2.104637 1.102678 3.395381 2.543897 4.065847 2.178404 4.027328 4.973575 5.543925 1.791582 0.000000 5.639029 4.368938 4.105192 2.094571 2.575321 1.105843 3.345962 3.926028 3.019336 2.180678 4.412724 5.671984 2.433893 3.620343 0.000000 4.380912 3.964688 2.586956 2.133321 3.396654 1.103389 2.736693 2.604452 3.972103 2.199337 2.972601 4.404964 3.644241 4.216127 1.762114 0.000000 2.407770 3.345746 2.532170 2.654149 4.125363 2.549026 2.229720 1.096814 5.038614 2.898267 2.167018 3.498576 4.584699 4.476368 3.603611 2.109993 0.000000 5.770091 2.948879 4.846932 2.801732 2.184113 3.844820 3.110242 4.429238 1.102930 5.149536 4.531876 4.845126 3.105056 2.502932 3.698244 4.238138 5.024766 0.000000 6.507410 4.122241 4.914792 2.794138 2.204193 3.151307 3.738093 4.867773 1.105434 4.442851 5.003704 5.733824 2.572074 3.107857 2.523375 3.633573 5.101548 1.793467 0.000000 6.999527 4.172405 6.262057 3.468335 2.185358 4.288151 4.241043 5.678697 1.105263 5.309941 6.049445 6.546173 2.523769 2.530660 3.840751 4.997906 6.066766 1.789042 1.788793 0.000000 4.086304 4.428021 4.542869 2.838701 3.897103 2.202450 3.320162 3.184817 5.178030 1.104883 4.423769 5.761356 3.754407 4.318555 3.108564 2.569913 2.368810 5.629477 5.217171 5.990790 0.000000 5.413338 4.768834 5.548161 2.787002 3.170391 2.198789 3.819792 4.329562 4.451940 1.104740 5.490508 6.768624 2.558844 3.702501 2.549117 3.118544 3.768904 5.199319 4.482369 5.025620 1.784134 0.000000 5.659632 5.586533 4.953692 3.474453 4.297451 2.187012 4.401791 4.380511 5.288913 1.105178 5.250591 6.707555 3.871363 5.043181 2.507148 2.537886 3.516069 5.945010 4.990936 6.038615 1.789488 1.789422 0.000000 3.140476 2.630875 3.233418 4.142032 4.967054 5.056499 2.939501 2.758908 5.083921 6.123118 2.152123 1.105594 5.995228 4.907402 5.716655 4.697620 3.807621 4.283317 5.457085 5.984687 5.867922 6.694915 6.922689 0.000000 4.263476 4.168134 2.605089 5.005904 5.966946 5.514817 4.082129 3.528223 5.833252 6.707570 2.150292 1.100628 6.931148 6.187470 6.043338 4.842695 4.307799 5.053814 5.881780 6.806875 6.546583 7.466321 7.285730 1.822230 0.000000 2.956171 4.004583 3.089848 5.148889 6.267693 5.715707 3.954158 3.017579 6.547321 6.583685 2.152512 1.105799 7.189885 6.298264 6.506317 5.101459 3.810183 5.860296 6.768364 7.532009 6.134447 7.337683 7.232183 1.771147 1.799014 0.000000 C8H14ClNO2 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 0 177.54409999999996 AuxInfo=1/0/N:9,10,12,5,6,11,8,7,1,4,3,2/E:(1,2)(4,5)/CRV:6.3,8.3,11.1,12.1/rA:26ClO1O1NCCC3CCCC3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s1s7;s5;s6;s3s8;s11;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9760245 0.5248130 0.5070363 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= 5460 NPrTT= 26858 LenC2= 5141 LenP2D= 17175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.69D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -977.430436094430 -976.978005248794 0.452430845636 -977.581165033847 -0.603159785054 -977.576630608109 0.004534425738 -977.705126659167 -0.128496051058 -977.758171954933 -0.053045295766 -977.762089914326 -0.003917959393 -977.762655478807 -0.000565564481 -977.762695831327 -0.000040352520 -977.762700272812 -0.000004441485 -977.762701350853 -0.000001078042 -977.762907361425 -0.000206010572 -977.762907679390 -0.000000317965 -977.762907652689 0.000000026701 -977.762907713075 -0.000000060386 -977.762907721130 -0.000000008055 -977.762907721752 -0.000000000622 -977.762907721765 -0.000000000013 -977.762907721793 -0.000000000028 -977.762907721804 -0.000000000011 -977.762907722 20 9.739426076614e+02 -3.989249379436e+03 1.193499296782e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930954. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.61D-15 1.23D-09 XBig12= 1.52D+02 4.94D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.61D-15 1.23D-09 XBig12= 4.12D+01 1.46D+00. 78 vectors produced by pass 2 Test12= 6.61D-15 1.23D-09 XBig12= 1.01D-01 3.08D-02. 78 vectors produced by pass 3 Test12= 6.61D-15 1.23D-09 XBig12= 5.63D-05 8.94D-04. 42 vectors produced by pass 4 Test12= 6.61D-15 1.23D-09 XBig12= 5.44D-09 6.90D-06. 3 vectors produced by pass 5 Test12= 6.61D-15 1.23D-09 XBig12= 3.00D-13 7.52D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 357 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.963 -4.239 99.855 -8.336 4.194 102.645 194.406 -13.860 159.221 -35.980 27.430 211.499 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1060.600S 2017-06-14T02:10:55.000+02:00 -100.70037 -18.77892 -18.74500 -14.04830 -10.01690 -10.01535 -9.98215 -9.95233 -9.94277 -9.90667 -9.90280 -9.89592 -9.17895 -7.00531 -6.99096 -6.99043 -0.97509 -0.95997 -0.86841 -0.78766 -0.71361 -0.69844 -0.68737 -0.65200 -0.59732 -0.58602 -0.51266 -0.48629 -0.47930 -0.44979 -0.43225 -0.41579 -0.41107 -0.40129 -0.38976 -0.38674 -0.36717 -0.36355 -0.35621 -0.35119 -0.34665 -0.33444 -0.33053 -0.32621 -0.32071 -0.31278 -0.27230 -0.26138 -0.22653 -0.21636 -0.21457 -0.09998 -0.04362 -0.00984 0.06315 0.07558 0.08149 0.08840 0.09386 0.10038 0.11527 0.12342 0.12563 0.13721 0.14444 0.14668 0.15296 0.16258 0.16587 0.17144 0.17548 0.18939 0.19282 0.20424 0.21136 0.22290 0.23431 0.23930 0.25254 0.25937 0.27076 0.28089 0.28723 0.29922 0.31149 0.31891 0.33686 0.35592 0.36399 0.38533 0.38867 0.39588 0.40722 0.42230 0.43461 0.46046 0.46989 0.48787 0.50264 0.50513 0.52630 0.54321 0.57827 0.61281 0.64867 0.69063 0.71066 0.72373 0.75366 0.76810 0.77542 0.78283 0.80421 0.83992 0.85275 0.87174 0.90221 0.94170 0.94464 0.96383 0.97400 0.99641 1.01497 1.04620 1.06441 1.06933 1.08209 1.09389 1.11755 1.12920 1.14995 1.16542 1.19275 1.20060 1.23918 1.30198 1.41647 1.44935 1.65187 1.72093 5.90481 5.91594 5.92033 8.71273 22.34718 22.47724 22.51301 22.52259 22.57726 22.61320 22.61529 22.63691 31.49150 41.51200 41.56303 217.59563 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 Cl O O N C C C C C C C C H H H H H H H H H H H H H H -0.008490 -0.252678 -0.209041 -0.111024 -0.351846 -0.403653 0.300886 -0.627483 -0.656080 -0.643567 0.280078 -0.746414 0.210715 0.260552 0.229577 0.268158 0.316440 0.252374 0.209107 0.220598 0.224219 0.221148 0.225755 0.285902 0.246507 0.258261 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O N C C C C C C C C -0.008490 -0.252678 -0.209041 -0.111024 0.119420 0.094082 0.300886 -0.311042 0.025999 0.027554 0.280078 0.044257 0.00000 -1.22026854e+00 4.63089890e-01 4.26050416e-01 1.25963466e+02 -4.23923527e+00 9.98551756e+01 -8.33620510e+00 4.19427268e+00 1.02645111e+02 -10.0782 -1.0886 -0.0023 -0.0014 0.0020 11.9275 30.6646 53.5915 64.5460 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.2984 53.4635 64.4991 71.9253 86.6901 125.3809 155.9654 162.8975 183.4096 198.9001 217.0615 229.2087 267.0814 322.1836 356.0782 378.8393 423.0945 493.5993 505.0867 512.4567 601.0965 674.2204 732.6317 773.5281 784.8586 796.6710 827.0700 894.3763 942.4602 987.4455 1015.7027 1028.9859 1073.0252 1079.6402 1096.7619 1127.4284 1190.2896 1204.5420 1224.4064 1231.9170 1263.1957 1298.4021 1345.8586 1359.4067 1376.6143 1389.1203 1392.5545 1403.3719 1437.8845 1444.5960 1458.3700 1468.0547 1469.8244 1480.3291 1484.0220 1511.4739 1598.2381 1613.5137 2985.1725 2988.0651 2988.7584 3007.5082 3012.2366 3060.2541 3073.0187 3073.1109 3085.5440 3088.7197 3089.7961 3105.0922 3125.2829 3127.8169 5.2478 4.5984 4.5812 2.9550 2.9873 3.9093 1.8700 1.7067 2.5926 4.1542 1.0355 1.5481 2.8267 2.9113 3.3631 7.7390 2.7187 3.7820 3.6167 3.1660 3.4423 6.3342 3.6543 2.2587 1.1858 1.7181 3.9971 2.4900 2.1598 1.8621 2.8422 1.8034 2.1230 1.8214 1.7882 1.8735 1.9996 2.9413 1.5225 1.4354 1.5098 1.2826 1.2436 1.2810 1.2509 1.2266 1.2113 2.3604 1.0596 1.0814 1.0959 1.0451 1.0447 1.0490 1.0561 1.0987 6.6054 7.6276 1.0357 1.0359 1.0365 1.0632 1.0631 1.1011 1.0984 1.0970 1.0999 1.0990 1.1014 1.1023 1.0874 1.1007 0.0028 0.0077 0.0112 0.0090 0.0132 0.0362 0.0268 0.0267 0.0514 0.0968 0.0287 0.0479 0.1188 0.1780 0.2512 0.6544 0.2867 0.5429 0.5436 0.4899 0.7328 1.6965 1.1556 0.7963 0.4304 0.6425 1.6109 1.1735 1.1303 1.0697 1.7276 1.1250 1.4402 1.2508 1.2674 1.4030 1.6691 2.5144 1.3448 1.2835 1.4194 1.2739 1.3271 1.3948 1.3967 1.3945 1.3840 2.7389 1.2907 1.3297 1.3733 1.3271 1.3297 1.3544 1.3704 1.4789 9.9410 11.6999 5.4378 5.4494 5.4553 5.6660 5.6833 6.0754 6.1114 6.1040 6.1700 6.1773 6.1951 6.2621 6.2580 6.3445 2.9770 0.5692 7.9483 2.2630 0.4803 0.4379 0.1076 1.3498 0.2367 6.7754 0.1476 3.6032 2.7039 2.4144 9.5672 0.9435 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