Gaussian 09 GINC-KIMIK2028 CBGUSER 000149189 EM64L-G09RevD.01 31-Jul-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 265.60769999999985 0 1 AuxInfo=1/0/N:19,18,17,16,14,8,9,10,11,15,6,7,13,12,1,5,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:31ClOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3;s5;s2;s6;s6;s7s8;s7s9;s2;s1s12;s12;s4s5;s13;s14;s16s17;s15;s8;s9;s10;s11;s14;s16;s17;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27312.inp" -scrdir="/scratch/" chk=000149189.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 000149189 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 14 14 15 16 16 17 17 18 19 19 19 13 7 12 5 31 15 6 15 8 9 10 11 10 20 11 21 22 23 13 14 16 17 24 19 18 25 18 26 27 28 29 30 1.725 1.3609 1.3849 1.4226 0.9727 1.2311 1.3951 1.4027 1.3947 1.3949 1.395 1.3949 1.3948 1.0847 1.3949 1.087 1.0867 1.0865 1.3839 1.3846 1.3949 1.3949 1.0862 1.5136 1.3948 1.0872 1.3948 1.086 1.0861 1.0935 1.0935 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 3 3 6 5 5 8 2 2 10 6 6 10 6 6 11 7 7 8 7 7 9 2 2 13 1 1 12 12 12 17 4 4 5 13 13 18 14 14 18 16 16 17 15 15 15 28 28 29 2 3 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 12 31 6 15 15 8 9 9 10 11 11 10 20 20 11 21 21 8 22 22 9 23 23 13 14 14 12 16 16 17 24 24 5 19 19 18 25 25 18 26 26 17 27 27 28 29 30 29 30 30 117.7057 99.9519 123.1951 113.6075 123.1974 120.0222 119.9735 120.0043 120.0036 120.006 119.9903 120.0042 122.9742 116.9037 119.9994 121.0645 118.9355 120.0031 121.579 118.3889 119.9987 120.315 119.6863 120.4835 117.9707 121.5457 121.7554 119.0172 119.2272 119.2201 121.619 119.157 125.4113 118.6764 115.9121 120.0073 120.8758 119.1169 119.9992 120.0073 119.9933 120.0006 120.0121 119.9873 110.123 110.0877 109.5949 110.121 108.4117 108.463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 7 7 31 31 3 3 15 15 3 3 6 6 5 5 9 9 5 5 8 8 2 2 11 11 2 2 10 10 6 6 20 20 6 6 21 21 2 2 14 14 2 2 13 13 1 1 12 12 12 12 24 24 4 4 4 5 5 5 13 13 25 25 14 14 26 26 2 2 2 2 3 3 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 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 7 7 12 12 5 5 6 6 6 6 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 18 10 11 13 14 6 15 8 9 8 9 4 19 4 19 10 20 10 20 11 21 11 21 8 22 8 22 9 23 9 23 7 22 7 22 7 23 7 23 1 16 1 16 17 24 17 24 18 25 18 25 18 26 18 26 28 29 30 28 29 30 17 27 17 27 16 27 16 27 -45.0006 135.0888 120.0026 -59.958 82.1015 -97.9111 -149.9979 30.0606 30.016 -149.9255 179.8455 0.0114 -0.1672 179.9987 -179.9274 4.1454 0.0141 -175.9131 179.9365 0.2252 -0.0051 -179.7164 -179.8896 -1.883 0.021 178.0276 179.8985 -0.1628 -0.012 179.9266 -0.022 -178.0917 176.1469 -1.9227 0.0041 -179.9349 179.7215 -0.2175 0.1573 -179.9656 -179.8835 -0.0064 179.9617 -0.7653 0.0016 179.2746 179.8887 -0.0825 0.0082 -179.963 0.0015 179.8385 -179.2896 0.5474 119.9428 -118.4498 0.7672 -60.2113 61.396 -179.387 -0.0052 -179.9594 179.9665 0.0123 0.0003 179.9545 -179.8367 0.1175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 186 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51794 LenC2= 8645 LenP2D= 27876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.73D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00236 0.00382 0.01036 0.01134 0.01642 0.01986 0.02056 0.02153 0.02157 0.02157 0.02157 0.02158 0.02158 0.02159 0.02168 0.02183 0.02186 0.02191 0.02197 0.02209 0.02234 0.02250 0.02414 0.02582 0.03573 0.07126 0.07209 0.15569 0.15668 0.15937 0.15952 0.15979 0.16001 0.16009 0.16018 0.16101 0.16183 0.16412 0.17927 0.21522 0.21968 0.22085 0.22672 0.23121 0.24125 0.24250 0.24627 0.24732 0.24960 0.25239 0.25546 0.28666 0.29241 0.31475 0.32342 0.34317 0.34430 0.34490 0.35152 0.35162 0.35221 0.35224 0.35270 0.35309 0.35321 0.35445 0.40471 0.42075 0.42456 0.42624 0.43060 0.43574 0.45590 0.46397 0.46417 0.46535 0.46607 0.47028 0.47709 0.47921 0.48899 0.50527 0.52107 0.52632 0.53728 0.89720 RFO step: Lambda=-2.58597668D-08. 1 2 3 0.00134645 0.00000165 0.00000000 0.00000155 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.42962 2.68324 2.65813 2.75042 1.88910 2.39156 2.71492 2.66506 2.68961 2.68427 2.66960 2.66307 2.66195 2.05998 2.66102 2.06391 2.06804 2.06672 2.67596 2.67621 2.65996 2.66635 2.06806 2.87315 2.67150 2.06755 2.67187 2.06907 2.06815 2.08379 2.08828 2.07860 2.11270 1.83601 2.00641 2.01135 2.24857 2.11846 2.07667 2.08770 2.14943 2.02759 2.10263 2.09136 2.09041 2.10135 2.09822 2.09058 2.09403 2.09518 2.10342 2.08451 2.09126 2.08007 2.11185 2.04883 2.15226 2.07914 2.08786 2.08393 2.11140 2.09549 2.08327 2.10437 2.10848 2.15226 2.02236 2.08844 2.08448 2.11026 2.10142 2.08317 2.09856 2.09043 2.08825 2.10450 1.94461 1.94616 1.87730 1.86990 1.92186 1.90410 -0.69835 2.53327 2.65011 -0.57486 1.44267 -1.87749 -2.98303 0.12948 0.36630 -2.80438 -3.04692 0.10794 -0.11355 3.04131 3.11133 -0.04229 -0.00100 3.12857 -3.11279 0.05752 0.00024 -3.11263 -3.05411 0.07364 -0.00628 3.12147 3.05965 -0.08369 0.00550 -3.13784 0.00399 -3.12391 -3.12550 0.02979 -0.00248 3.14090 3.11034 -0.02947 -0.07262 3.06781 -3.13447 0.00596 -3.06746 0.06270 -0.01061 3.11955 -3.14000 -0.00185 0.00275 3.14090 0.00663 3.13958 -3.12339 0.00956 2.15265 -2.04216 0.04480 -1.00258 1.08581 -3.11042 -0.00682 3.13800 3.13826 -0.00010 0.00216 3.14049 -3.13071 0.00762 0.00002 0.00001 0.00004 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00023 0.00011 -0.00005 0.00002 -0.00003 0.00018 0.00009 -0.00003 -0.00001 0.00007 0.00004 -0.00004 0.00000 -0.00004 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00005 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00006 -0.00005 0.00000 0.00011 -0.00001 -0.00020 0.00016 -0.00015 -0.00005 0.00004 0.00001 0.00001 0.00007 -0.00009 -0.00001 -0.00001 0.00002 -0.00001 -0.00013 0.00015 0.00005 -0.00014 0.00009 0.00005 -0.00004 -0.00001 -0.00004 0.00000 0.00004 -0.00007 0.00012 -0.00005 0.00000 -0.00014 0.00015 -0.00005 0.00015 -0.00010 0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00003 0.00003 -0.00009 0.00006 -0.00031 0.00025 0.00017 -0.00009 -0.00015 0.00013 -0.00051 -0.00041 0.00041 0.00034 0.00138 0.00040 0.00001 -0.00005 0.00111 0.00106 0.00077 0.00066 -0.00037 -0.00048 -0.00002 -0.00009 0.00004 -0.00003 0.00000 -0.00027 -0.00006 -0.00032 0.00002 -0.00002 -0.00008 -0.00012 -0.00004 0.00001 0.00006 0.00010 0.00003 0.00007 0.00010 0.00014 0.00001 -0.00004 0.00027 0.00023 -0.00016 -0.00009 -0.00010 -0.00003 0.00011 0.00015 0.00004 0.00008 0.00006 0.00006 -0.00001 -0.00001 -0.00001 -0.00002 -0.00005 -0.00007 -0.00245 -0.00260 -0.00219 -0.00233 -0.00249 -0.00207 0.00004 0.00003 0.00004 0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00003 0.00006 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00007 0.00011 0.00012 -0.00014 -0.00002 -0.00004 0.00002 0.00002 -0.00005 0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00003 0.00000 0.00003 -0.00005 0.00002 -0.00002 0.00006 -0.00004 0.00008 -0.00002 -0.00005 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00002 -0.00008 0.00013 -0.00004 -0.00004 -0.00009 0.00012 -0.00056 -0.00051 0.00085 0.00087 -0.00010 -0.00035 -0.00031 -0.00037 -0.00001 -0.00007 0.00013 0.00007 -0.00014 -0.00020 -0.00010 -0.00012 -0.00004 -0.00006 0.00009 0.00022 0.00003 0.00016 0.00008 0.00014 0.00003 0.00009 -0.00009 -0.00013 -0.00003 -0.00008 0.00001 -0.00005 0.00003 -0.00003 0.00001 0.00005 -0.00013 -0.00008 0.00007 0.00002 0.00005 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00006 -0.00004 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00162 -0.00164 -0.00144 -0.00156 -0.00157 -0.00137 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00008 -0.00017 0.00010 -0.00002 0.00000 -0.00004 0.00020 0.00007 -0.00001 -0.00002 0.00006 0.00001 -0.00005 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00007 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00010 -0.00007 -0.00001 0.00003 0.00010 -0.00008 0.00002 -0.00017 -0.00009 0.00006 0.00003 -0.00004 0.00008 -0.00006 -0.00002 0.00000 0.00002 -0.00002 -0.00008 0.00011 0.00003 -0.00012 0.00009 0.00003 -0.00003 -0.00001 -0.00007 0.00003 0.00004 -0.00004 0.00007 -0.00003 -0.00002 -0.00008 0.00010 0.00002 0.00013 -0.00015 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00007 0.00004 -0.00039 0.00038 0.00013 -0.00013 -0.00024 0.00025 -0.00108 -0.00092 0.00126 0.00121 0.00128 0.00006 -0.00030 -0.00042 0.00110 0.00099 0.00090 0.00073 -0.00051 -0.00069 -0.00011 -0.00020 0.00000 -0.00009 0.00009 -0.00004 -0.00003 -0.00016 0.00010 0.00013 -0.00005 -0.00003 -0.00012 -0.00013 0.00003 0.00003 0.00004 0.00002 0.00013 0.00011 0.00001 0.00002 0.00014 0.00015 -0.00009 -0.00007 -0.00005 -0.00003 0.00009 0.00015 0.00004 0.00010 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00006 -0.00007 -0.00407 -0.00424 -0.00362 -0.00389 -0.00406 -0.00345 0.00005 0.00004 0.00003 0.00002 -0.00005 -0.00003 -0.00003 -0.00002 3.42970 2.68307 2.65823 2.75040 1.88910 2.39153 2.71513 2.66513 2.68959 2.68425 2.66966 2.66308 2.66190 2.05998 2.66099 2.06389 2.06806 2.06673 2.67595 2.67621 2.65993 2.66635 2.06807 2.87308 2.67151 2.06755 2.67185 2.06907 2.06815 2.08389 2.08820 2.07859 2.11274 1.83611 2.00633 2.01137 2.24840 2.11836 2.07673 2.08773 2.14939 2.02767 2.10257 2.09134 2.09041 2.10137 2.09820 2.09050 2.09414 2.09521 2.10329 2.08460 2.09130 2.08004 2.11184 2.04877 2.15228 2.07918 2.08782 2.08400 2.11137 2.09547 2.08319 2.10448 2.10850 2.15240 2.02221 2.08844 2.08448 2.11026 2.10140 2.08317 2.09858 2.09046 2.08819 2.10454 1.94422 1.94654 1.87743 1.86978 1.92162 1.90435 -0.69943 2.53235 2.65136 -0.57364 1.44395 -1.87743 -2.98333 0.12906 0.36740 -2.80340 -3.04602 0.10867 -0.11406 3.04062 3.11122 -0.04249 -0.00099 3.12848 -3.11270 0.05748 0.00021 -3.11279 -3.05401 0.07377 -0.00633 3.12144 3.05953 -0.08382 0.00553 -3.13782 0.00403 -3.12389 -3.12537 0.02989 -0.00247 3.14091 3.11048 -0.02932 -0.07270 3.06774 -3.13451 0.00593 -3.06738 0.06285 -0.01057 3.11965 -3.14000 -0.00182 0.00274 3.14092 0.00664 3.13957 -3.12345 0.00949 2.14858 -2.04640 0.04118 -1.00647 1.08174 -3.11387 -0.00677 3.13804 3.13829 -0.00008 0.00212 3.14046 -3.13074 0.00760 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.006980 0.001346 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.272893e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 14 14 15 16 16 17 17 18 19 19 19 13 7 12 5 31 15 6 15 8 9 10 11 10 20 11 21 22 23 13 14 16 17 24 19 18 25 18 26 27 28 29 30 1.8149 1.4199 1.4066 1.4555 0.9997 1.2656 1.4367 1.4103 1.4233 1.4205 1.4127 1.4092 1.4086 1.0901 1.4081 1.0922 1.0944 1.0937 1.4161 1.4162 1.4076 1.411 1.0944 1.5204 1.4137 1.0941 1.4139 1.0949 1.0944 1.1027 1.1051 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 7 5 3 3 6 5 5 8 2 2 10 6 6 10 6 6 11 7 7 8 7 7 9 2 2 13 1 1 12 12 12 17 4 4 5 13 13 18 14 14 18 16 16 17 15 15 15 28 28 29 2 3 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 12 31 6 15 15 8 9 9 10 11 11 10 20 20 11 21 21 8 22 22 9 23 23 13 14 14 12 16 16 17 24 24 5 19 19 18 25 25 18 26 26 17 27 27 28 29 30 29 30 30 121.049 105.1956 114.9589 115.2419 128.8336 121.3786 118.9844 119.6162 123.1532 116.1724 120.4719 119.8262 119.7717 120.3984 120.2193 119.7814 119.9788 120.0449 120.5169 119.4335 119.8206 119.1793 121.0 117.3895 123.3152 119.1261 119.6255 119.4002 120.9743 120.0624 119.3626 120.5717 120.8072 123.3156 115.8724 119.6587 119.4321 120.9088 120.4024 119.3571 120.2387 119.773 119.6479 120.5788 111.418 111.5069 107.5614 107.1377 110.1143 109.0967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 12 12 7 7 31 31 3 3 15 15 3 3 6 6 5 5 9 9 5 5 8 8 2 2 11 11 2 2 10 10 6 6 20 20 6 6 21 21 2 2 14 14 2 2 13 13 1 1 12 12 12 12 24 24 4 4 4 5 5 5 13 13 25 25 14 14 26 2 2 2 2 3 3 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 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 7 7 12 12 5 5 6 6 6 6 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 10 11 13 14 6 15 8 9 8 9 4 19 4 19 10 20 10 20 11 21 11 21 8 22 8 22 9 23 9 23 7 22 7 22 7 23 7 23 1 16 1 16 17 24 17 24 18 25 18 25 18 26 18 26 28 29 30 28 29 30 17 27 17 27 16 27 16 -40.0126 145.1457 151.8398 -32.9368 82.6589 -107.572 -170.915 7.4187 20.9872 -160.6791 -174.5756 6.1843 -6.5057 174.2542 178.2662 -2.4229 -0.0572 179.2538 -178.3497 3.2957 0.0139 -178.3407 -174.9876 4.2192 -0.3596 178.8472 175.3051 -4.7954 0.3153 -179.7851 0.2286 -178.9868 -179.078 1.7066 -0.1422 179.9601 178.2092 -1.6885 -4.1606 175.7727 -179.5916 0.3417 -175.7528 3.5923 -0.6081 178.737 -179.9089 -0.1059 0.1576 179.9606 0.3801 179.8847 -178.957 0.5476 123.3376 -117.0069 2.5669 -57.4435 62.2121 -178.2141 -0.391 179.7943 179.809 -0.0057 0.1239 179.9369 -179.3763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.60769999999985 AuxInfo=1/0/N:19,18,17,16,14,8,9,10,11,15,6,7,13,12,1,5,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:31ClOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3;s5;s2;s6;s6;s7s8;s7s9;s2;s1s12;s12;s4s5;s13;s14;s16s17;s15;s8;s9;s10;s11;s14;s16;s17;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.006722 0.000000 8.709453 6.435598 0.000000 8.055578 6.307184 3.540417 0.000000 7.732257 5.545800 1.422560 2.341838 0.000000 6.420913 4.150688 2.478539 2.884541 1.395112 0.000000 3.975074 1.360892 5.104555 5.066197 4.184908 2.789797 0.000000 5.476941 3.658493 3.689447 2.793340 2.416297 1.394675 2.416099 0.000000 6.304621 3.658532 2.937498 4.184564 2.415867 1.394864 2.416075 2.415864 0.000000 4.157426 2.386816 4.854715 4.058755 3.690689 2.415794 1.395044 1.394784 2.789678 0.000000 5.199474 2.386729 4.311138 5.117008 3.690561 2.416041 1.394912 2.789754 1.394949 2.416056 0.000000 2.720945 1.384857 7.369459 6.615603 6.310633 4.949516 2.349959 4.202210 4.674495 2.858450 3.516080 0.000000 1.725015 2.403614 8.390193 7.406910 7.290768 5.953566 3.421584 5.006377 5.827486 3.632481 4.700037 1.383877 0.000000 4.012775 2.373512 7.505389 6.488192 6.394559 5.121705 2.929945 4.479116 4.855861 3.352322 3.841258 1.384586 2.416012 0.000000 8.395588 6.422066 2.364179 1.231079 1.402672 2.461039 5.090025 2.926800 3.670396 4.300038 4.837145 6.965696 7.858793 6.921633 0.000000 2.693680 3.670273 9.432024 8.029393 8.239737 6.957796 4.596430 5.921552 6.936728 4.628424 5.871613 2.397093 1.394923 2.789617 8.641362 0.000000 4.514661 3.650696 8.654427 7.190664 7.458469 6.260851 4.243226 5.483023 6.143188 4.411981 5.209753 2.397606 2.789807 1.394911 7.798833 2.415841 0.000000 3.994846 4.152819 9.550616 7.930473 8.314411 7.091341 4.927049 6.128964 7.071594 4.955533 6.082862 2.768185 2.416057 2.415923 8.614127 1.394797 1.394768 0.000000 9.854857 7.876642 2.634415 2.365316 2.472626 3.793706 6.528466 4.404357 4.847512 5.788851 6.132960 8.468162 9.367209 8.401987 1.513569 10.149979 9.266668 10.103695 0.000000 5.882019 4.503653 4.026771 2.283872 2.700633 2.183698 3.376416 1.084733 3.417056 2.119264 3.871991 4.860839 5.470707 5.122862 2.717151 6.245697 5.943367 6.457993 4.129245 0.000000 7.253075 4.527381 2.670452 4.718622 2.667210 2.166063 3.393818 3.407926 1.086963 3.876501 2.143497 5.593245 6.793191 5.699471 3.983542 7.912229 6.995777 7.999985 4.898929 4.332915 0.000000 3.583986 2.656894 5.779133 4.486593 4.551303 3.389206 2.171333 2.137169 3.875694 1.086658 3.411006 2.695108 3.084561 3.306126 4.947050 3.936742 4.112632 4.381462 6.430985 2.402515 4.962602 0.000000 5.491377 2.634922 4.969145 6.126302 4.564373 3.398566 2.157873 3.876289 2.151220 3.402863 1.086548 3.814595 5.019859 4.114971 5.775285 6.206706 5.500750 6.407238 6.990721 4.958396 2.458975 4.315688 0.000000 4.882771 2.620620 6.933515 6.146764 5.898568 4.688269 2.831736 4.312132 4.287890 3.407795 3.377119 2.161898 3.405873 1.086190 6.473752 3.875676 2.145216 3.394454 7.901007 5.066100 5.012501 3.672339 3.582897 0.000000 2.848315 4.562748 10.297678 8.801488 9.096441 7.834166 5.506107 6.724245 7.874507 5.448529 6.817544 3.390024 2.164311 3.876696 9.455631 1.087172 3.395040 2.145490 10.953516 6.948647 8.870169 4.643489 7.159625 4.962681 0.000000 5.600673 4.525112 8.993647 7.397106 7.799023 6.699747 4.967107 6.019805 6.590175 5.111653 5.772566 3.383841 3.875841 2.154185 8.043361 3.399973 1.086036 2.153906 9.454466 6.454235 7.365325 4.900755 6.036316 2.467276 4.289360 0.000000 4.847867 5.238900 10.482667 8.636605 9.209760 8.037186 5.985101 7.040264 8.077344 5.930952 7.131295 3.854289 3.400362 3.400092 9.406043 2.154190 2.153899 1.086104 10.871879 7.279503 9.001340 5.298050 7.458980 4.288978 2.467077 2.480519 0.000000 10.401206 8.183310 2.578677 3.079079 2.760882 4.094078 6.834209 4.942922 4.905159 6.277186 6.247679 8.819411 9.829919 8.655563 2.150672 10.630306 9.554871 10.504141 1.093479 4.861415 4.740543 7.026225 6.990933 8.033437 11.496088 9.667639 11.282944 0.000000 10.026642 8.187683 2.595248 3.070466 2.768792 4.100007 6.839217 4.720099 5.130391 6.104120 6.426814 8.884993 9.721521 8.973267 2.150212 10.586713 9.904040 10.670922 1.093461 4.417418 5.146011 6.736828 7.271529 8.528244 11.346018 10.184855 11.479007 1.792761 0.000000 10.376322 8.537411 3.721721 2.471774 3.387064 4.596819 7.219340 4.979952 5.740534 6.347556 6.960484 8.993048 9.828935 8.854644 2.144452 10.496545 9.590329 10.385569 1.094099 4.517953 5.875899 6.861316 7.862595 8.396004 11.263166 9.717011 11.074496 1.774396 1.774954 0.000000 8.568015 6.530271 0.972661 3.866922 1.856880 2.741693 5.228245 3.776165 3.268194 4.916113 4.537661 7.524364 8.438001 7.825964 2.746174 9.534517 8.997390 9.786862 2.977420 4.024624 3.124626 5.776315 5.218164 7.360403 10.337056 9.433152 10.739756 3.168734 2.594689 4.028723 0.000000 0.7583955 0.1493603 0.1423177 -10.00764 -9.97843 -9.96857 -9.96558 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4.380674 5.412725 2.742791 4.186564 0.000000 2.904909 4.576425 10.831868 10.197569 9.911307 8.506824 5.816026 7.577336 8.232870 6.182076 6.969378 3.441837 2.166080 3.923950 10.651363 1.094099 3.444135 2.187378 12.154912 8.072119 9.137079 5.575923 7.009558 5.018143 0.000000 5.722067 4.647006 9.217732 7.905303 8.145598 6.951343 5.070936 6.003112 7.009993 4.980941 6.155039 3.437000 3.907200 2.168970 8.540929 3.440390 1.094907 2.181091 9.977291 6.290101 7.914515 4.449946 6.532668 2.504413 4.354643 0.000000 4.963999 5.333143 10.990272 9.821785 9.936171 8.619888 6.248019 7.591564 8.549257 6.331723 7.450962 3.930358 3.429084 3.445234 10.450213 2.174161 2.184315 1.094418 11.946507 7.920326 9.486873 5.630306 7.660141 4.353955 2.517114 2.522062 0.000000 11.105689 8.323332 2.567843 3.196939 2.775953 4.138090 6.911862 5.056041 4.921037 6.391782 6.286862 9.162369 10.487966 8.964022 2.179909 11.499967 10.125815 11.336158 1.102694 4.939243 4.690408 7.183037 7.030629 8.038502 12.509186 10.187971 12.250098 0.000000 10.950952 8.412732 2.731154 3.167144 2.811975 4.216293 7.011519 5.000307 5.142484 6.376457 6.489338 9.320718 10.536187 9.314250 2.182827 11.608070 10.507889 11.595200 1.105068 4.761007 5.025375 7.099629 7.295334 8.518251 12.547450 10.694500 12.535941 1.776301 0.000000 11.448406 8.808527 3.785238 2.547851 3.385202 4.680376 7.399901 5.161156 5.813973 6.560979 7.085150 9.497411 10.766257 9.230857 2.128548 11.680959 10.278258 11.457682 1.099950 4.667871 5.869979 7.134954 7.986621 8.354521 12.666908 10.288024 12.307994 1.805560 1.796221 0.000000 8.959915 6.480446 0.999669 4.084276 1.969882 2.775922 5.186470 4.032825 2.981063 5.080857 4.298978 7.645141 8.803727 7.940661 2.945883 10.043524 9.294293 10.263937 3.166024 4.436205 2.585260 6.050515 4.878350 7.259935 10.935712 9.696198 11.303774 3.224787 2.850422 4.243895 0.000000 0.8392119 0.1324971 0.1213493 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= 215 215 215 215 215 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51794 LenC2= 8446 LenP2D= 27135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.18D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1279.56800931501 -1279.30488791008 0.263121404932 -1279.73849777992 -0.433609869839 -1279.87765816460 -0.139160384687 -1279.94879236622 -0.071134201619 -1279.95654274964 -0.007750383423 -1279.95832865034 -0.001785900694 -1279.95853313472 -0.000204484386 -1279.95857182386 -0.000038689131 -1279.95857357205 -0.000001748199 -1279.95892522050 -0.000351648445 -1279.95892541970 -0.000000199206 -1279.95892552063 -0.000000100925 -1279.95892601422 -0.000000493592 -1279.95892606124 -0.000000047016 -1279.95892606335 -0.000000002110 -1279.95892606364 -0.000000000296 -1279.95892606363 0.000000000012 -1279.95892606364 -0.000000000011 -1279.95892606 19 1.276134511438e+03 -5.913780251971e+03 1.904499960905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.73266918e-01 -2.24538493e-01 -6.77485524e-02 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 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000061927 -0.027083475 0.031013771 0.026357673 -0.033408986 -0.000537429 0.005649436 -0.009758460 -0.018616888 0.039194695 0.031727057 0.006782257 -0.010624100 0.041326318 0.007856160 -0.001377910 -0.011396339 -0.006270778 -0.020730202 0.008930399 -0.000358553 0.011583017 0.006514527 0.018274901 -0.000343089 -0.011313846 -0.008405402 -0.005100426 0.007123457 0.006159175 0.001473804 -0.010757568 -0.006361835 -0.012059840 -0.005777330 -0.003083613 0.011658988 0.017128734 -0.009176495 0.002469141 0.014652453 -0.015788583 -0.038668605 -0.011172804 -0.005511753 0.010811972 0.005610548 0.004294675 -0.002058486 0.006440195 -0.010373478 0.007234281 0.008540784 -0.000038504 -0.003513446 -0.003258266 -0.002461732 -0.005354061 0.003561082 -0.001340297 -0.005197155 -0.000750002 -0.001763261 0.005390199 0.001470146 0.001550266 0.003909655 -0.003440343 -0.002511090 -0.005758070 -0.003959276 -0.001079468 0.002401088 -0.001809113 0.005031927 -0.000570172 0.003561389 -0.004939551 0.004083520 0.004280210 0.000592716 -0.006099291 -0.005119485 -0.003284614 -0.007780358 -0.005269964 0.001878012 0.003446492 0.004018818 0.001720157 -0.010366821 -0.020610857 0.016749306 0.041326318 0.012580649 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1279.98842916476 -1279.98845256681 -0.000023402055 -1279.98845233947 0.000000227346 -1279.98845272456 -0.000000385093 -1279.98845273988 -0.000000015318 -1279.98845275486 -0.000000014984 -1279.98845275531 -0.000000000454 -1279.98845275533 -0.000000000015 -1279.98845275535 -0.000000000022 -1279.98845276 9 1.274782612263e+03 -5.826303058289e+03 1.861625543200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.702759 -18.837997 -18.813118 -18.752282 -14.101163 -10.020715 -9.986316 -9.976281 -9.970146 -9.966983 -9.925410 -9.922594 -9.922020 -9.921661 -9.919941 -9.919253 -9.919247 -9.917387 -9.908099 -9.181618 -7.007683 -6.993674 -6.992968 -1.027646 -0.996335 -0.957672 -0.829653 -0.812854 -0.780839 -0.763688 -0.714404 -0.696013 -0.689407 -0.677309 -0.657966 -0.600204 -0.582013 -0.564008 -0.546251 -0.537348 -0.513518 -0.505469 -0.454278 -0.447093 -0.438853 -0.436980 -0.427391 -0.411546 -0.408067 -0.393622 -0.390655 -0.389237 -0.384491 -0.371795 -0.366836 -0.359625 -0.353986 -0.342550 -0.337018 -0.334554 -0.325297 -0.308740 -0.303925 -0.292791 -0.291502 -0.267228 -0.260276 -0.241862 -0.231793 -0.218609 -0.217984 -0.192079 -0.064091 -0.056192 -0.047180 -0.044668 -0.026564 -0.019560 -0.013267 0.036024 0.065822 0.082272 0.086784 0.095251 0.102779 0.115051 0.123892 0.128574 0.134678 0.141746 0.145240 0.149836 0.151594 0.169692 0.173466 0.176562 0.179080 0.198994 0.206289 0.213952 0.225384 0.240068 0.244493 0.249429 0.254574 0.262525 0.266687 0.273811 0.283277 0.284064 0.293059 0.305742 0.313953 0.315790 0.332235 0.333715 0.336468 0.344892 0.348978 0.354915 0.357658 0.364037 0.371790 0.373636 0.384109 0.385762 0.393025 0.396687 0.400766 0.402355 0.413953 0.417083 0.422117 0.427556 0.440458 0.455996 0.458591 0.476776 0.485857 0.510778 0.517164 0.524930 0.532632 0.553637 0.572434 0.589042 0.597939 0.602375 0.607576 0.610375 0.616628 0.628118 0.650210 0.650704 0.667695 0.687716 0.693243 0.722601 0.737178 0.749523 0.765167 0.769483 0.787731 0.807028 0.825790 0.848204 0.856027 0.867646 0.892172 0.898761 0.915474 0.923949 0.935708 0.956257 0.959113 0.963536 0.988783 1.003374 1.023784 1.039511 1.057165 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0.85054 0.95374 0.93483 0.13989 0.23055 0.21502 0.50533 0.18929 0.51147 0.21523 0.51181 0.21964 0.51096 0.22780 0.51137 0.21515 0.51119 0.23316 0.51469 0.25110 0.51455 0.24983 0.50293 0.23661 0.50477 0.26722 0.50536 0.24363 0.47946 0.15302 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.028425 -0.285226 -0.374713 -0.258655 -0.191505 0.425948 0.344900 -0.330451 -0.394632 -0.349352 -0.369387 0.464527 -0.322180 -0.339278 0.209474 -0.209614 -0.215560 -0.239074 -0.751233 0.305382 0.273304 0.268551 0.261241 0.273473 0.255651 0.234214 0.235617 0.260460 0.228005 0.251018 0.367522 0.00000 -7.66702805e-01 -2.84384083e-01 -1.98856822e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9488 -0.7228 -0.5054 2.1391 -93.9787 -118.2247 -118.3709 22.6647 -6.7366 -2.6747 16.2127 -8.0332 -8.1795 22.6647 -6.7366 -2.6747 -132.6789 0.9822 -33.4658 -15.2663 11.5509 9.9601 -31.1679 12.5466 -25.2286 10.4200 -8037.9492 -1278.2792 -507.0589 565.2830 -207.5794 393.6248 82.2487 -93.6754 96.0149 -1758.6764 -1672.8751 -278.5539 -73.5876 -62.5960 94.6584 0 -1279.9884528 5.694E-9 1.551E-5 12.0537541,-5.9725234,-6.0812307,16.8506387,-5.0085269,-1.9885829 C01 [X(C14H12Cl1N1O3)] -0.7667028 -0.2843841 -0.1988568 @ 0.000000606 -0.000016715 0.000013677 -0.000020131 -0.000042795 0.000010992 0.000003413 0.000003665 0.000002007 -0.000002216 0.000002394 -0.000019831 -0.000049666 0.000001829 0.000024013 0.000049175 -0.000015424 -0.000013125 -0.000007859 -0.000001611 -0.000016667 0.000013384 0.000004270 0.000002919 -0.000003367 -0.000001796 0.000001840 -0.000025099 0.000010031 0.000010405 0.000003046 0.000007844 0.000007254 0.000051013 0.000030195 0.000011661 -0.000021246 0.000025244 -0.000027131 0.000006424 0.000009949 -0.000011747 0.000006120 0.000003173 -0.000004683 0.000005050 0.000000509 0.000000796 -0.000006017 -0.000005907 0.000001319 -0.000007119 -0.000005479 -0.000001186 0.000013243 0.000002090 0.000064294 -0.000003091 0.000000353 -0.000005280 -0.000001308 0.000005048 0.000002967 0.000006328 -0.000003210 -0.000004282 -0.000000056 0.000001419 -0.000000634 -0.000004308 -0.000004197 0.000005528 -0.000001971 0.000000017 -0.000001677 0.000001876 -0.000002197 0.000000058 0.000000613 -0.000002786 -0.000001570 0.000001619 0.000008006 -0.000018091 -0.000001284 -0.000007254 -0.000024386 -0.000002023 -0.000003179 -0.000006008 -0.000005148 -0.000003487 -0.000003430 265.60769999999985 AuxInfo=1/0/N:19,18,17,16,14,8,9,10,11,15,6,7,13,12,1,5,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:31ClOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3;s5;s2;s6;s6;s7s8;s7s9;s2;s1s12;s12;s4s5;s13;s14;s16s17;s15;s8;s9;s10;s11;s14;s16;s17;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000149189 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H12ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.60769999999985 0 1 AuxInfo=1/0/N:19,18,17,16,14,8,9,10,11,15,6,7,13,12,1,5,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:31ClOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3;s5;s2;s6;s6;s7s8;s7s9;s2;s1s12;s12;s4s5;s13;s14;s16s17;s15;s8;s9;s10;s11;s14;s16;s17;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9292.inp" -scrdir="/scratch/" chk=000149189-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 000149189 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000038 0.047563 0.015758 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.667029e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1409.9064116536 222 516 222 72 72 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.60769999999985 AuxInfo=1/0/N:19,18,17,16,14,8,9,10,11,15,6,7,13,12,1,5,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:31ClOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3;s5;s2;s6;s6;s7s8;s7s9;s2;s1s12;s12;s4s5;s13;s14;s16s17;s15;s8;s9;s10;s11;s14;s16;s17;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.980233 0.000000 9.054705 6.380745 0.000000 9.176655 6.616977 3.597430 0.000000 8.364597 5.673798 1.455457 2.327821 0.000000 6.967914 4.239420 2.438665 2.962152 1.436676 0.000000 4.277533 1.419907 5.030074 5.269817 4.260021 2.823876 0.000000 6.327056 3.763785 3.765506 2.883330 2.493825 1.423277 2.443903 0.000000 6.461206 3.701904 2.745230 4.340316 2.461601 1.420452 2.437717 2.457966 0.000000 4.993704 2.491145 4.880295 4.221241 3.773919 2.450377 1.412693 1.408644 2.825896 0.000000 5.164672 2.401508 4.148883 5.321909 3.754959 2.452351 1.409234 2.832630 1.408149 2.449651 0.000000 2.799964 1.406621 7.457665 7.145031 6.591392 5.169529 2.460689 4.413536 4.847528 3.030245 3.634477 0.000000 1.814875 2.411732 8.706570 8.377342 7.854214 6.430872 3.680205 5.624926 6.081139 4.216642 4.808962 1.416056 0.000000 4.115547 2.484436 7.586506 6.845930 6.613305 5.274105 2.995266 4.429583 5.144087 3.201140 4.133204 1.416192 2.441928 0.000000 9.344878 6.688758 2.420313 1.265561 1.410291 2.567874 5.277815 3.093082 3.792508 4.492985 5.000146 7.429735 8.696300 7.269473 0.000000 2.789844 3.713941 9.883742 9.220180 8.946195 7.545299 4.885526 6.621170 7.298228 5.232004 6.065440 2.457269 1.407592 2.829957 9.671070 0.000000 4.627196 3.757709 8.910443 7.848760 7.875404 6.583233 4.388409 5.635149 6.535593 4.447712 5.542796 2.449168 2.812327 1.410973 8.406496 2.445962 0.000000 4.108824 4.239138 9.975441 8.982731 8.955829 7.611337 5.171439 6.625038 7.494043 5.326640 6.373528 2.835952 2.439099 2.451352 9.541286 1.413699 1.413894 0.000000 10.762468 8.094886 2.698793 2.454990 2.484328 3.875424 6.675918 4.589492 4.892664 5.984352 6.220210 8.899062 10.174417 8.740835 1.520404 11.173282 9.881483 11.040422 0.000000 7.038057 4.658320 4.154199 2.203739 2.727451 2.180553 3.434320 1.090094 3.444900 2.174073 3.922666 5.117529 6.264118 4.986416 2.805124 7.132476 6.034462 7.031219 4.301997 0.000000 7.254060 4.570880 2.351513 4.843975 2.677706 2.179827 3.427737 3.447245 1.092174 3.917829 2.170873 5.769423 6.977759 6.075629 4.048409 8.217293 7.465050 8.431157 4.857680 4.347051 0.000000 4.763115 2.757022 5.864477 4.659887 4.656984 3.439735 2.182526 2.167255 3.920167 1.094361 3.442742 2.821539 3.827993 2.886042 5.168744 4.656193 3.909770 4.688565 6.684754 2.498217 5.012159 0.000000 5.058580 2.590161 4.779582 6.358093 4.642079 3.450100 2.164458 3.926121 2.182967 3.433503 1.093663 3.862623 4.890147 4.498394 5.948121 6.171452 5.865222 6.586351 7.069896 5.016162 2.517333 4.336956 0.000000 4.973068 2.735185 6.805339 6.042965 5.832483 4.567440 2.735826 3.820753 4.510877 2.819810 3.701185 2.173276 3.432102 1.094371 6.440248 3.924202 2.181566 3.445543 7.876285 4.380673 5.412725 2.742790 4.186564 0.000000 2.904909 4.576425 10.831869 10.197569 9.911307 8.506824 5.816026 7.577336 8.232870 6.182076 6.969378 3.441838 2.166080 3.923951 10.651364 1.094099 3.444135 2.187377 12.154912 8.072118 9.137079 5.575923 7.009558 5.018143 0.000000 5.722067 4.647006 9.217732 7.905302 8.145598 6.951342 5.070936 6.003112 7.009993 4.980941 6.155040 3.437000 3.907200 2.168970 8.540929 3.440391 1.094907 2.181091 9.977291 6.290100 7.914514 4.449946 6.532669 2.504413 4.354644 0.000000 4.963999 5.333143 10.990272 9.821784 9.936171 8.619887 6.248019 7.591563 8.549257 6.331723 7.450962 3.930358 3.429084 3.445234 10.450213 2.174162 2.184316 1.094418 11.946507 7.920326 9.486873 5.630306 7.660141 4.353956 2.517114 2.522062 0.000000 11.105690 8.323331 2.567843 3.196940 2.775953 4.138091 6.911862 5.056042 4.921037 6.391783 6.286862 9.162370 10.487967 8.964022 2.179909 11.499968 10.125815 11.336159 1.102693 4.939244 4.690407 7.183038 7.030630 8.038502 12.509186 10.187971 12.250098 0.000000 10.950952 8.412731 2.731154 3.167144 2.811975 4.216293 7.011519 5.000307 5.142484 6.376457 6.489338 9.320718 10.536187 9.314250 2.182827 11.608070 10.507889 11.595200 1.105068 4.761007 5.025374 7.099629 7.295334 8.518251 12.547450 10.694500 12.535941 1.776301 0.000000 11.448407 8.808527 3.785238 2.547852 3.385203 4.680376 7.399901 5.161157 5.813973 6.560980 7.085150 9.497411 10.766257 9.230857 2.128548 11.680959 10.278259 11.457683 1.099950 4.667872 5.869979 7.134954 7.986621 8.354521 12.666909 10.288024 12.307994 1.805560 1.796221 0.000000 8.959915 6.480445 0.999669 4.084277 1.969882 2.775923 5.186471 4.032826 2.981063 5.080858 4.298977 7.645141 8.803728 7.940661 2.945883 10.043524 9.294292 10.263937 3.166024 4.436205 2.585259 6.050515 4.878350 7.259934 10.935712 9.696198 11.303775 3.224787 2.850422 4.243895 0.000000 C14H12ClNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.60769999999985 AuxInfo=1/0/N:19,18,17,16,14,8,9,10,11,15,6,7,13,12,1,5,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:31ClOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3;s5;s2;s6;s6;s7s8;s7s9;s2;s1s12;s12;s4s5;s13;s14;s16s17;s15;s8;s9;s10;s11;s14;s16;s17;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8392118 0.1324971 0.1213493 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51794 LenC2= 8446 LenP2D= 27135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.18D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1279.61710884663 -1279.17856421036 0.438544636275 -1279.72551687616 -0.546952665800 -1279.87777104351 -0.152254167355 -1279.97509251426 -0.097321470745 -1279.98479613759 -0.009703623336 -1279.98789579419 -0.003099656600 -1279.98827670718 -0.000380912989 -1279.98835974229 -0.000083035103 -1279.98836440021 -0.000004657927 -1279.98849692864 -0.000132528432 -1279.98849533380 0.000001594840 -1279.98849742365 -0.000002089844 -1279.98849739107 0.000000032578 -1279.98849747767 -0.000000086602 -1279.98849748366 -0.000000005984 -1279.98849748386 -0.000000000204 -1279.98849748389 -0.000000000026 -1279.98849748388 0.000000000004 -1279.98849748 19 1.274782389561e+03 -5.826302557602e+03 1.861625258904e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 939524096 MDV= 632986724 LenX= 632986724 LenY= 632936999 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921943. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.12D-14 1.04D-09 XBig12= 5.38D+02 1.44D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.12D-14 1.04D-09 XBig12= 1.20D+02 1.95D+00. 93 vectors produced by pass 2 Test12= 1.12D-14 1.04D-09 XBig12= 8.99D-01 1.12D-01. 93 vectors produced by pass 3 Test12= 1.12D-14 1.04D-09 XBig12= 8.14D-04 1.94D-03. 78 vectors produced by pass 4 Test12= 1.12D-14 1.04D-09 XBig12= 1.79D-07 2.96D-05. 12 vectors produced by pass 5 Test12= 1.12D-14 1.04D-09 XBig12= 1.10D-11 2.31D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.04D-09 XBig12= 1.96D-15 4.31D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 465 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.127 -7.427 177.570 7.564 -5.016 106.578 449.155 -6.736 384.294 26.346 -31.808 199.179 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1984.900S 2017-07-31T00:58:30.000+02:00 -100.70276 -18.83800 -18.81312 -18.75229 -14.10116 -10.02071 -9.98632 -9.97628 -9.97016 -9.96699 -9.92542 -9.92261 -9.92202 -9.92167 -9.91994 -9.91926 -9.91925 -9.91739 -9.90810 -9.18162 -7.00768 -6.99367 -6.99297 -1.02765 -0.99633 -0.95767 -0.82965 -0.81286 -0.78084 -0.76369 -0.71440 -0.69602 -0.68941 -0.67731 -0.65797 -0.60021 -0.58201 -0.56401 -0.54625 -0.53735 -0.51352 -0.50547 -0.45428 -0.44710 -0.43886 -0.43698 -0.42739 -0.41155 -0.40807 -0.39362 -0.39066 -0.38924 -0.38449 -0.37180 -0.36684 -0.35963 -0.35399 -0.34255 -0.33702 -0.33456 -0.32530 -0.30874 -0.30393 -0.29280 -0.29151 -0.26723 -0.26028 -0.24186 -0.23180 -0.21861 -0.21799 -0.19208 -0.06410 -0.05620 -0.04718 -0.04467 -0.02657 -0.01957 -0.01327 0.03602 0.06582 0.08227 0.08678 0.09525 0.10278 0.11504 0.12388 0.12857 0.13467 0.14174 0.14524 0.14983 0.15160 0.16968 0.17347 0.17656 0.17907 0.19897 0.20628 0.21395 0.22535 0.24005 0.24448 0.24942 0.25457 0.26250 0.26667 0.27375 0.28326 0.28403 0.29304 0.30576 0.31392 0.31576 0.33224 0.33373 0.33644 0.34488 0.34897 0.35490 0.35764 0.36401 0.37178 0.37361 0.38410 0.38569 0.39302 0.39665 0.40073 0.40236 0.41393 0.41707 0.42214 0.42757 0.44045 0.45599 0.45856 0.47676 0.48585 0.51074 0.51716 0.52492 0.53261 0.55364 0.57243 0.58909 0.59796 0.60237 0.60757 0.61041 0.61666 0.62813 0.65022 0.65071 0.66769 0.68775 0.69325 0.72261 0.73716 0.74954 0.76517 0.76948 0.78771 0.80699 0.82579 0.84820 0.85602 0.86765 0.89216 0.89875 0.91547 0.92394 0.93570 0.95625 0.95912 0.96353 0.98878 1.00333 1.02377 1.03950 1.05715 1.06443 1.07330 1.09069 1.10212 1.13747 1.18242 1.19246 1.24512 1.25765 1.26637 1.30293 1.37231 1.40840 1.45407 1.45758 1.59799 1.66780 1.80488 5.87971 5.91190 5.91312 8.83507 22.25033 22.29039 22.39600 22.50931 22.52505 22.56013 22.56591 22.60880 22.61211 22.62916 22.64612 22.70636 22.75738 22.76254 31.45949 41.42194 41.53084 41.56767 217.73926 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.028462 -0.285181 -0.374729 -0.258650 -0.191426 0.425783 0.344851 -0.330297 -0.394741 -0.349411 -0.369325 0.464340 -0.322040 -0.339330 0.209509 -0.209700 -0.215406 -0.239079 -0.751260 0.305406 0.273323 0.268602 0.261229 0.273494 0.255687 0.234169 0.235628 0.260468 0.228001 0.251025 0.367523 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 O N C C C C C C C C C C C C C C -0.028462 -0.285181 -0.007206 -0.258650 -0.191426 0.425783 0.344851 -0.024892 -0.121418 -0.080809 -0.108096 0.464340 -0.322040 -0.065836 0.209509 0.045987 0.018764 -0.003451 -0.011765 0.00000 7.51345556e-01 -2.86373330e-01 2.48263607e-01 2.86127443e+02 -7.42670373e+00 1.77570464e+02 7.56418443e+00 -5.01578765e+00 1.06577921e+02 -4.2017 -3.2583 -0.0020 -0.0020 0.0018 2.1838 19.7369 23.6703 38.3325 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6432 23.6422 38.3109 58.6869 71.1441 116.1849 131.5032 142.1693 157.1394 174.6650 210.0773 246.8733 276.2515 307.9265 320.6418 336.2994 377.1525 394.3809 407.4553 414.7937 439.1777 441.0054 508.1762 523.7590 548.3346 556.2038 571.4577 591.2723 632.8942 649.6233 669.4775 704.0230 719.0141 753.0596 761.7763 828.6274 840.6960 855.7855 860.5619 897.4443 937.4390 956.1428 970.8686 977.4667 993.6605 1007.4018 1011.6357 1022.1856 1030.3875 1036.7057 1121.1299 1128.4068 1162.5301 1170.9603 1188.3434 1206.1975 1230.8364 1259.2161 1295.4822 1304.1910 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