Gaussian 09 GINC-KIMIK2031 CBGUSER 000220845 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 205.59879999999993 0 1 AuxInfo=1/0/N:12,13,8,11,4,3,9,10,14,15,6,5,7,1,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:27ClN2CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s5;s6;s6;s7;s8;s11s12;s2s9;s2s10;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14878.inp" -scrdir="/scratch/" chk=000220845.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000220845 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 35 14 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 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 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 2 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 (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 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 7 14 15 4 5 16 17 6 18 19 7 8 9 10 11 12 20 14 21 15 22 13 23 13 24 25 26 27 1.7285 1.3586 1.3597 1.5388 1.5011 1.1102 1.1122 1.5024 1.1092 1.112 1.4032 1.4044 1.4027 1.4036 1.3967 1.3972 1.0897 1.4035 1.0862 1.4024 1.0873 1.3973 1.0901 1.3992 1.0895 1.0891 1.0962 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 4 4 4 5 5 16 3 3 3 6 6 18 3 3 7 4 4 9 1 1 5 5 5 12 6 6 14 6 6 15 7 7 13 8 8 13 11 11 12 2 2 9 2 2 10 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 5 16 17 16 17 17 6 18 19 18 19 19 7 8 8 9 10 10 5 11 11 12 20 20 14 21 21 15 22 22 13 23 23 13 24 24 12 25 25 9 26 26 10 27 27 117.7431 110.9508 109.6454 109.9488 110.7248 110.5466 104.8554 110.5927 109.8252 109.8193 111.0699 110.2783 105.1194 121.703 120.55 117.7468 120.8459 120.4709 118.6827 119.6983 118.0296 122.2721 120.716 119.5743 119.7097 118.8585 120.8705 120.2711 118.9003 120.6489 120.4508 118.9342 120.4162 120.6496 120.3773 119.7741 119.8486 119.953 119.8777 120.1693 122.9277 115.9314 121.1409 122.8876 115.9072 121.2052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 5 5 5 16 16 16 17 17 17 4 4 16 16 17 17 3 3 18 18 19 19 3 3 8 8 3 3 7 7 4 4 10 10 4 4 9 9 1 1 5 5 5 5 20 20 6 6 21 21 6 6 22 22 7 7 23 23 8 8 24 24 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 9 26 10 27 6 18 19 6 18 19 6 18 19 7 8 7 8 7 8 9 10 9 10 9 10 1 11 1 11 12 20 12 20 14 21 14 21 15 22 15 22 13 23 13 23 13 24 13 24 2 26 2 26 2 27 2 27 12 25 12 25 11 25 11 25 0.025 -179.9766 0.0073 179.9863 -179.4094 57.6547 -57.474 57.973 -64.9629 179.9084 -56.8093 -179.7452 65.1261 80.3093 -99.5459 -157.7007 22.4441 -41.9437 138.2011 -97.7985 81.9391 24.411 -155.8514 140.5363 -39.7261 -0.1501 179.8549 179.7089 -0.286 -179.9037 0.0804 0.2355 -179.7803 179.8773 -0.1543 0.1351 -179.8966 -179.8484 0.1549 -0.1052 179.8981 -179.8391 0.1693 0.1559 -179.8357 -0.0613 179.9204 179.9545 -0.0637 -0.0976 179.904 179.9338 -0.0646 0.0341 -179.9438 -179.9692 0.0529 0.0295 -179.9652 -179.9789 0.0264 -0.0753 179.9194 179.943 -0.0624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 162 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6306 LenP2D= 20915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.55D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00735 0.00776 0.01503 0.01553 0.02041 0.02047 0.02051 0.02053 0.02071 0.02080 0.02099 0.02103 0.02109 0.02115 0.02116 0.02120 0.02129 0.02188 0.02732 0.04215 0.04360 0.05337 0.05505 0.08898 0.09217 0.12690 0.12893 0.13695 0.15885 0.15999 0.16000 0.16000 0.16002 0.16003 0.16013 0.16054 0.21853 0.21991 0.22002 0.22356 0.22666 0.22839 0.23442 0.24984 0.25003 0.26441 0.26856 0.28921 0.32134 0.32373 0.32494 0.32600 0.32718 0.32901 0.34096 0.34105 0.34790 0.34845 0.34884 0.34939 0.35106 0.35235 0.41221 0.41596 0.42590 0.43112 0.44700 0.45105 0.45246 0.45811 0.46168 0.49214 0.51242 0.52434 RFO step: Lambda=-3.71530787D-07. 1 2 3 0.00136104 0.00000119 0.00000000 0.00000089 0.00000008 0.00000008 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 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 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 3.47350 2.58281 2.58544 2.95819 2.86783 2.08894 2.08854 2.86799 2.08958 2.08885 2.67593 2.68545 2.67922 2.68190 2.65988 2.66783 2.07259 2.67128 2.07170 2.66868 2.07158 2.67086 2.06703 2.67109 2.06937 2.06930 2.07178 2.07150 2.03348 1.95588 1.89898 1.89021 1.91683 1.92577 1.87404 1.94725 1.89797 1.89040 1.92830 1.92238 1.87564 2.14666 2.10633 2.02988 2.12689 2.11396 2.04190 2.08513 2.04708 2.15098 2.12748 2.06363 2.09207 2.08802 2.10347 2.09167 2.08740 2.10240 2.09335 2.07497 2.09739 2.11083 2.09247 2.09405 2.09666 2.09059 2.08679 2.10580 2.15751 2.01883 2.10684 2.15806 2.01806 2.10706 0.00101 -3.13767 -0.00198 3.13698 -3.10673 1.04527 -0.98803 1.05341 -1.07778 -3.11108 -0.97843 -3.10962 1.14027 1.41435 -1.69915 -2.75605 0.41364 -0.69349 2.47620 -1.69528 1.41342 0.41835 -2.75614 2.48788 -0.68661 0.02759 -3.11719 -3.14095 -0.00255 3.11535 -0.03218 0.00005 3.13570 3.11098 -0.03824 0.00099 3.13495 -3.11212 0.03825 -0.00188 -3.13470 -3.14126 0.00223 0.00345 -3.13624 0.00146 3.13845 -3.13410 0.00289 -0.00058 3.13796 -3.13459 0.00394 0.00250 -3.13633 3.13536 -0.00346 -0.00180 -3.14101 3.13789 -0.00133 -0.00056 3.13863 -3.13754 0.00165 -0.00007 -0.00007 -0.00007 -0.00004 -0.00007 0.00002 0.00008 -0.00004 0.00004 0.00001 -0.00002 0.00003 -0.00003 -0.00003 0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00007 0.00009 -0.00006 0.00002 0.00000 -0.00003 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00006 -0.00006 -0.00001 -0.00004 -0.00002 0.00006 0.00001 -0.00006 0.00004 -0.00004 0.00005 -0.00001 -0.00005 0.00002 0.00003 -0.00004 0.00001 0.00003 -0.00003 0.00002 0.00001 0.00005 -0.00002 -0.00003 -0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00003 -0.00001 0.00003 0.00002 0.00004 0.00006 0.00003 0.00003 0.00000 -0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00005 -0.00003 0.00008 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00005 0.00002 0.00003 0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00010 0.00003 0.00003 -0.00005 0.00011 -0.00004 0.00001 -0.00005 0.00001 -0.00006 0.00009 -0.00011 0.00002 0.00002 -0.00004 -0.00001 0.00003 -0.00003 0.00003 -0.00002 0.00003 -0.00010 0.00007 0.00005 -0.00001 0.00000 -0.00001 -0.00001 -0.00010 0.00003 -0.00015 0.00007 -0.00013 -0.00004 0.00023 -0.00006 0.00009 -0.00005 -0.00014 -0.00011 0.00028 0.00000 -0.00004 0.00005 0.00005 0.00003 -0.00008 0.00008 0.00003 -0.00011 0.00004 -0.00013 0.00009 0.00004 -0.00003 -0.00001 0.00003 0.00000 -0.00003 0.00007 -0.00007 0.00000 -0.00008 0.00001 0.00007 0.00003 -0.00013 0.00010 0.00005 0.00002 -0.00007 0.00006 0.00002 -0.00008 -0.00006 0.00010 0.00003 0.00001 0.00093 0.00108 0.00072 0.00118 0.00133 0.00097 0.00095 0.00110 0.00074 0.00099 0.00052 0.00072 0.00026 0.00091 0.00044 -0.00006 0.00002 -0.00008 0.00000 0.00011 0.00019 0.00066 -0.00037 0.00110 0.00007 0.00007 0.00024 -0.00037 -0.00020 -0.00009 -0.00013 -0.00017 -0.00021 0.00007 0.00012 0.00015 0.00020 -0.00077 -0.00068 0.00024 0.00033 0.00034 0.00018 0.00018 0.00001 0.00013 -0.00003 0.00017 0.00001 -0.00008 -0.00006 -0.00014 -0.00011 -0.00027 -0.00006 -0.00036 -0.00015 -0.00001 -0.00022 0.00016 -0.00005 -0.00019 -0.00018 -0.00017 -0.00012 -0.00041 0.00013 0.00020 -0.00010 0.00010 0.00014 -0.00025 0.00018 -0.00012 -0.00010 0.00005 -0.00002 -0.00009 0.00010 -0.00011 0.00007 -0.00009 0.00012 -0.00012 -0.00009 0.00004 -0.00002 0.00000 0.00000 0.00040 0.00037 -0.00018 0.00024 0.00021 0.00017 -0.00087 0.00018 -0.00020 0.00031 0.00031 0.00016 -0.00080 0.00015 -0.00007 -0.00006 -0.00024 -0.00015 0.00039 -0.00014 -0.00018 0.00032 -0.00025 0.00045 -0.00020 -0.00024 0.00010 0.00015 -0.00019 0.00001 0.00019 -0.00022 0.00020 0.00002 0.00032 -0.00009 -0.00023 -0.00011 0.00039 -0.00028 -0.00016 -0.00005 0.00020 -0.00020 -0.00005 0.00026 -0.00027 0.00008 0.00027 0.00004 -0.00061 -0.00098 -0.00010 -0.00099 -0.00136 -0.00048 0.00001 -0.00036 0.00052 0.00082 0.00003 0.00099 0.00019 0.00015 -0.00065 -0.00004 0.00013 0.00004 0.00022 -0.00066 -0.00048 0.00065 -0.00074 0.00141 0.00002 0.00029 0.00074 -0.00046 -0.00001 0.00030 0.00041 0.00014 0.00025 -0.00030 -0.00039 -0.00014 -0.00024 -0.00107 -0.00088 0.00029 0.00049 0.00058 0.00023 0.00013 -0.00022 0.00007 -0.00030 -0.00004 -0.00040 -0.00007 0.00017 0.00003 0.00027 -0.00017 0.00016 -0.00037 -0.00004 -0.00025 -0.00058 0.00010 -0.00023 -0.00030 -0.00014 -0.00014 -0.00017 -0.00030 0.00009 0.00022 -0.00014 0.00011 0.00008 -0.00015 0.00006 -0.00009 -0.00008 0.00001 -0.00003 -0.00007 0.00007 -0.00008 0.00005 -0.00006 0.00002 -0.00005 -0.00004 0.00003 -0.00002 -0.00001 -0.00001 0.00030 0.00040 -0.00033 0.00031 0.00008 0.00013 -0.00064 0.00012 -0.00011 0.00026 0.00017 0.00004 -0.00052 0.00015 -0.00011 -0.00001 -0.00019 -0.00012 0.00032 -0.00006 -0.00016 0.00021 -0.00021 0.00032 -0.00010 -0.00020 0.00007 0.00013 -0.00016 0.00000 0.00016 -0.00015 0.00013 0.00002 0.00024 -0.00009 -0.00016 -0.00008 0.00026 -0.00018 -0.00011 -0.00002 0.00013 -0.00015 -0.00003 0.00018 -0.00033 0.00018 0.00030 0.00006 0.00032 0.00010 0.00063 0.00019 -0.00003 0.00050 0.00096 0.00074 0.00126 0.00181 0.00055 0.00171 0.00045 0.00106 -0.00021 -0.00010 0.00015 -0.00004 0.00022 -0.00054 -0.00029 0.00131 -0.00112 0.00252 0.00009 0.00036 0.00097 -0.00083 -0.00021 0.00021 0.00027 -0.00003 0.00003 -0.00023 -0.00027 0.00001 -0.00004 -0.00184 -0.00156 0.00053 0.00081 0.00092 0.00041 0.00030 -0.00021 0.00020 -0.00033 0.00014 -0.00039 -0.00015 0.00011 -0.00011 0.00015 -0.00044 0.00009 -0.00073 -0.00019 -0.00026 -0.00080 0.00026 -0.00028 3.47320 2.58267 2.58530 2.95802 2.86754 2.08903 2.08875 2.86785 2.08969 2.08892 2.67578 2.68551 2.67913 2.68181 2.65989 2.66780 2.07252 2.67135 2.07163 2.66873 2.07151 2.67088 2.06697 2.67105 2.06940 2.06928 2.07177 2.07149 2.03378 1.95627 1.89865 1.89052 1.91690 1.92590 1.87341 1.94737 1.89787 1.89066 1.92847 1.92243 1.87513 2.14680 2.10621 2.02988 2.12670 2.11384 2.04221 2.08507 2.04692 2.15119 2.12726 2.06395 2.09196 2.08782 2.10354 2.09180 2.08724 2.10241 2.09350 2.07481 2.09752 2.11085 2.09271 2.09397 2.09650 2.09051 2.08706 2.10562 2.15740 2.01880 2.10697 2.15792 2.01803 2.10723 0.00068 -3.13749 -0.00167 3.13703 -3.10641 1.04537 -0.98740 1.05360 -1.07781 -3.11058 -0.97748 -3.10889 1.14153 1.41616 -1.69860 -2.75434 0.41409 -0.69243 2.47600 -1.69538 1.41357 0.41831 -2.75592 2.48734 -0.68689 0.02890 -3.11830 -3.13843 -0.00245 3.11571 -0.03121 -0.00078 3.13548 3.11119 -0.03797 0.00096 3.13499 -3.11235 0.03798 -0.00187 -3.13474 3.14008 0.00067 0.00399 -3.13543 0.00238 3.13885 -3.13379 0.00268 -0.00037 3.13763 -3.13446 0.00355 0.00234 -3.13622 3.13525 -0.00331 -0.00224 -3.14092 3.13716 -0.00153 -0.00082 3.13783 -3.13729 0.00137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000031 0.007320 0.001361 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.843977e-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 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 7 14 15 4 5 16 17 6 18 19 7 8 9 10 11 12 20 14 21 15 22 13 23 13 24 25 26 27 1.8381 1.3668 1.3682 1.5654 1.5176 1.1054 1.1052 1.5177 1.1058 1.1054 1.416 1.4211 1.4178 1.4192 1.4075 1.4118 1.0968 1.4136 1.0963 1.4122 1.0962 1.4134 1.0938 1.4135 1.0951 1.095 1.0963 1.0962 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 4 4 4 5 5 16 3 3 3 6 6 18 3 3 7 4 4 9 1 1 5 5 5 12 6 6 14 6 6 15 7 7 13 8 8 13 11 11 12 2 2 9 2 2 10 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 5 16 17 16 17 17 6 18 19 18 19 19 7 8 8 9 10 10 5 11 11 12 20 20 14 21 21 15 22 22 13 23 23 13 24 24 12 25 25 9 26 26 10 27 27 116.5099 112.0634 108.8038 108.3011 109.8261 110.3385 107.3748 111.569 108.7459 108.312 110.4834 110.1445 107.4665 122.9944 120.6836 116.3038 121.8617 121.121 116.992 119.4689 117.2888 123.2421 121.8955 118.2371 119.8666 119.6345 120.5202 119.8439 119.5993 120.4588 119.94 118.8868 120.1716 120.9415 119.8896 119.9804 120.1295 119.7819 119.5645 120.6535 123.6163 115.6703 120.7132 123.648 115.6265 120.7254 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 15 14 14 5 5 5 16 16 16 17 17 17 4 4 16 16 17 17 3 3 18 18 19 19 3 3 8 8 3 3 7 7 4 4 10 10 4 4 9 9 1 1 5 5 5 5 20 20 6 6 21 21 6 6 22 22 7 7 23 23 8 8 24 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 14 14 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 9 26 10 27 6 18 19 6 18 19 6 18 19 7 8 7 8 7 8 9 10 9 10 9 10 1 11 1 11 12 20 12 20 14 21 14 21 15 22 15 22 13 23 13 23 13 24 13 24 2 26 2 26 2 27 2 27 12 25 12 25 11 25 11 0.0577 -179.775 -0.1133 179.7355 -178.0023 59.8895 -56.6097 60.3557 -61.7525 -178.2517 -56.0601 -178.1683 65.3325 81.0362 -97.3541 -157.91 23.6997 -39.7338 141.8759 -97.1322 80.9831 23.9697 -157.915 142.545 -39.3397 1.5811 -178.6016 -179.9632 -0.1458 178.4967 -1.8439 0.0027 179.6622 178.2459 -2.1911 0.0566 179.6196 -178.3114 2.1914 -0.1078 -179.605 180.0189 0.1275 0.1979 -179.6935 0.0836 179.8198 -179.5704 0.1657 -0.0329 179.7916 -179.5988 0.2257 0.143 -179.6984 179.6429 -0.1985 -0.1028 -179.9669 179.7876 -0.0764 -0.0322 179.8303 -179.7679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 205.59879999999993 AuxInfo=1/0/N:12,13,8,11,4,3,9,10,14,15,6,5,7,1,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:27ClN2CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s5;s6;s6;s7;s8;s11s12;s2s9;s2s10;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.873425 0.000000 3.056655 5.070355 0.000000 3.455576 4.322700 1.538782 0.000000 2.712889 6.526135 1.501137 2.504628 0.000000 4.471621 2.820354 2.500229 1.502355 3.829706 0.000000 1.728450 7.299138 2.536992 3.269553 1.403212 4.611796 0.000000 4.002357 7.371874 2.523646 3.427902 1.404373 4.724355 2.403369 0.000000 5.799798 2.426632 3.410102 2.526951 4.716027 1.402662 5.714271 5.307504 0.000000 4.480460 2.426128 3.262157 2.523064 4.599582 1.403608 5.101065 5.710865 2.414011 0.000000 2.684590 8.667392 3.830497 4.523821 2.452033 5.936266 1.396650 2.803460 6.978606 6.473782 0.000000 4.499890 8.724670 3.810568 4.631128 2.434966 6.017839 2.771643 1.397229 6.640870 6.962071 2.421292 0.000000 3.984656 9.302773 4.323272 5.082114 2.822139 6.534572 2.406532 2.426397 7.374770 7.290654 1.397296 1.399233 0.000000 6.845358 1.358621 4.604886 3.803937 6.002192 2.416081 6.954752 6.640480 1.403466 2.753718 8.266250 7.996607 8.722771 0.000000 5.811763 1.359682 4.499631 3.800945 5.913606 2.416471 6.478028 6.954712 2.754577 1.402367 7.859446 8.254843 8.653423 2.326896 0.000000 4.110589 4.974275 1.110150 2.179202 2.159935 2.732600 3.423648 2.649580 3.217105 3.639283 4.591226 4.032414 4.827180 4.348907 4.657931 0.000000 2.736179 4.960941 1.112152 2.184604 2.159208 2.728937 2.751596 3.348537 3.809939 2.996724 4.107585 4.523117 4.828223 4.782192 4.186567 1.761363 0.000000 4.176276 4.836120 2.180822 1.109221 2.738584 2.164634 3.633116 3.247002 2.667872 3.412809 4.681840 4.376675 4.986162 4.051500 4.558155 2.548421 3.102877 0.000000 2.830684 4.821619 2.182822 1.111997 2.738189 2.156761 3.006706 3.839720 3.357663 2.714407 4.207165 4.833063 4.986658 4.512714 4.073801 3.100764 2.556453 1.763620 0.000000 4.872652 7.117095 2.727106 3.559229 2.161052 4.650856 3.395661 1.089651 4.952002 5.775788 3.893073 2.156084 3.410719 6.247858 6.895145 2.418618 3.650509 3.226232 4.230953 0.000000 6.180941 3.399065 3.556633 2.753608 4.663314 2.170439 5.796847 4.973427 1.086209 3.408488 6.947587 6.264975 7.143554 2.164833 3.840248 3.199115 4.213711 2.469548 3.689347 4.461024 0.000000 3.725375 3.401203 3.294872 2.743399 4.445714 2.169899 4.656321 5.713752 3.407981 1.087340 6.004093 6.856714 6.982526 3.840619 2.166685 3.923693 2.796691 3.766320 2.567606 5.973614 4.322677 0.000000 2.822225 9.343126 4.699905 5.294178 3.435123 6.663974 2.163460 3.893520 7.799282 7.045796 1.090101 3.413849 2.166509 9.048260 8.430561 5.544060 4.821181 5.525825 4.798096 4.983150 7.847587 6.441340 0.000000 5.589419 9.448742 4.679258 5.465334 3.418764 6.802821 3.861187 2.156686 7.265338 7.841212 3.407659 1.089545 2.159284 8.616741 9.089408 4.715845 5.451872 5.068445 5.760504 2.478315 6.756679 7.820881 4.314056 0.000000 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1.25914 1.26037 1.28742 1.32491 1.35992 1.41424 1.47121 1.49110 5.88101 5.90039 5.93699 8.88089 22.27233 22.36956 22.51196 22.51889 22.55178 22.56565 22.63524 22.66339 22.66952 22.67752 22.68754 22.73663 22.78631 31.51265 217.80106 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 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-4.2904 -6.8166 -14.5475 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 0 205.59879999999993 AuxInfo=1/0/N:12,13,8,11,4,3,9,10,14,15,6,5,7,1,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:27ClN2CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s5;s6;s6;s7;s8;s11s12;s2s9;s2s10;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.998879 0.000000 3.163947 5.152815 0.000000 3.606495 4.390159 1.565408 0.000000 2.818634 6.629626 1.517593 2.557017 0.000000 4.599919 2.872845 2.549631 1.517675 3.897729 0.000000 1.838097 7.424322 2.578515 3.354685 1.416042 4.704939 0.000000 4.118713 7.494671 2.554131 3.473552 1.421080 4.799449 2.409995 0.000000 5.953391 2.450613 3.475498 2.566149 4.812713 1.417783 5.832979 5.417262 0.000000 4.581446 2.450979 3.321299 2.558108 4.671725 1.419199 5.198952 5.795345 2.418820 0.000000 2.780674 8.802201 3.884119 4.611002 2.484264 6.034363 1.407549 2.819016 7.107379 6.577387 0.000000 4.633002 8.862336 3.862590 4.694863 2.476404 6.107016 2.795400 1.411755 6.763504 7.063610 2.445418 0.000000 4.104333 9.447084 4.384307 5.163744 2.867056 6.634696 2.429164 2.445362 7.508300 7.400308 1.413359 1.413478 0.000000 6.983679 1.366765 4.673543 3.853735 6.099380 2.447504 7.073389 6.756174 1.413579 2.761108 8.396025 8.125932 8.860504 0.000000 5.904332 1.368154 4.563562 3.847306 5.992033 2.447105 6.579699 7.050426 2.760442 1.412206 7.968731 8.366798 8.771570 2.325768 0.000000 4.207901 5.074080 1.105419 2.188147 2.159396 2.788312 3.446106 2.664553 3.288071 3.711476 4.626343 4.064846 4.868582 4.430468 4.740558 0.000000 2.790900 5.010059 1.105206 2.181404 2.165752 2.746298 2.781286 3.385372 3.838915 3.027604 4.157208 4.585859 4.894878 4.815409 4.222024 1.781317 0.000000 4.354563 4.897836 2.187639 1.105757 2.793051 2.168074 3.728561 3.284032 2.698520 3.441087 4.784068 4.435508 5.074653 4.095849 4.598673 2.517803 3.088166 0.000000 2.972564 4.889263 2.181667 1.105370 2.760242 2.163486 3.074905 3.853787 3.393557 2.743991 4.276515 4.869842 5.044895 4.562334 4.119363 3.088663 2.527771 1.782769 0.000000 4.984636 7.223968 2.735715 3.577571 2.167295 4.705239 3.404423 1.096766 5.042320 5.841667 3.915766 2.176710 3.438786 6.347492 6.974560 2.412845 3.671239 3.224466 4.222673 0.000000 6.365504 3.426364 3.631789 2.797293 4.778217 2.188759 5.932755 5.099527 1.096298 3.425935 7.095536 6.402245 7.294326 2.177718 3.855791 3.270579 4.255550 2.502066 3.731453 4.566587 0.000000 3.805847 3.427480 3.360432 2.782280 4.517591 2.189325 4.752630 5.798229 3.425259 1.096231 6.104679 6.959671 7.091134 3.856438 2.177463 4.002869 2.841041 3.802224 2.595249 6.041566 4.354568 0.000000 2.883281 9.473219 4.751868 5.383968 3.465390 6.760647 2.173760 3.912688 7.926434 7.145958 1.093823 3.443518 2.187188 9.175017 8.535170 5.579233 4.865809 5.637080 4.876238 5.009416 7.995701 6.536753 0.000000 5.728053 9.584622 4.730141 5.521241 3.462278 6.886758 3.890433 2.176523 7.383087 7.939934 3.439257 1.095061 2.179674 8.743554 9.199766 4.747802 5.518120 5.114047 5.790933 2.505134 6.887060 7.922680 4.353203 0.000000 4.953993 10.530330 5.479316 6.220374 3.962060 7.705244 3.421921 3.442190 8.568510 8.465702 2.173455 2.185238 1.095024 9.931938 9.845634 5.943602 5.970235 6.079884 6.049083 4.349469 8.317670 8.124214 2.516092 2.521448 0.000000 8.013417 2.090030 5.529183 4.749129 6.916182 3.447239 7.980668 7.419515 2.187056 3.857045 9.268856 8.782707 9.624455 1.096338 3.302870 5.138416 5.756319 4.816260 5.521241 6.881638 2.519100 4.951889 10.096099 9.302639 10.682324 0.000000 6.266526 2.090640 5.362727 4.740439 6.746717 3.447117 7.184194 7.896437 3.856213 2.185824 8.566462 9.180537 9.478244 3.302153 1.096190 5.613837 4.850055 5.571962 4.857038 7.896801 4.951051 2.519411 9.034353 10.062134 10.539102 4.172724 0.000000 1.2108044 0.2475218 0.2102706 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= 177 177 178 178 178 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6278 LenP2D= 20753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.29D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1016.29324971529 -1016.36303883186 -0.069789116571 -1016.51426615419 -0.151227322327 -1016.51581881241 -0.001552658217 -1016.53595829216 -0.020139479751 -1016.53653192706 -0.000573634899 -1016.53655852443 -0.000026597379 -1016.53656702660 -0.000008502163 -1016.53658005976 -0.000013033161 -1016.53657988975 0.000000170009 -1016.53658024318 -0.000000353436 -1016.53658045265 -0.000000209462 -1016.53658046392 -0.000000011273 -1016.53658046431 -0.000000000393 -1016.53658046435 -0.000000000039 -1016.53658046437 -0.000000000016 -1016.53658046 16 1.012980315968e+03 -4.344684604095e+03 1.335496092448e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45033821e+00 5.97223138e-01 -1.67408229e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 7 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 0.020905999 -0.042837782 -0.003035780 0.011611215 -0.000550069 0.002127174 0.001876386 -0.000089284 0.012505513 -0.000927869 -0.001657761 -0.012298138 0.005194001 0.002258078 0.006912121 -0.008782888 0.001344628 -0.007970793 -0.015335765 0.024740180 0.000997812 0.000574104 0.004004723 0.000500186 0.004143065 0.003181489 0.001373894 0.002475821 -0.004443252 0.002127429 -0.005489881 -0.004980036 -0.002515584 -0.005965186 0.011139811 0.000099200 -0.009791210 0.001127307 -0.001808941 0.004725405 0.003396867 0.001427377 0.003857216 -0.003703535 0.001963460 -0.001519578 0.000135988 -0.003583380 0.000080930 0.001166102 -0.004463625 0.000766106 0.000445872 0.003550574 0.000781353 0.001278973 0.004261138 0.003117683 0.002762152 0.001801523 -0.002681646 0.005612749 -0.001835236 -0.002924835 -0.004910387 -0.000712548 -0.000859951 -0.002733118 -0.000659732 -0.002170320 0.003446728 0.000291992 -0.004073597 -0.000182811 -0.000832764 0.000279082 -0.000006268 -0.000085320 0.000134362 0.000052654 -0.000137551 0.042837782 0.007437914 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1016.54471008312 -1016.54484387957 -0.000133796456 -1016.54484308613 0.000000793445 -1016.54492747249 -0.000084386366 -1016.54492741147 0.000000061024 -1016.54492767842 -0.000000266947 -1016.54492784268 -0.000000164267 -1016.54492785098 -0.000000008297 -1016.54492785168 -0.000000000697 -1016.54492785178 -0.000000000102 -1016.54492785178 -0.000000000004 -1016.54492785 11 1.012334800227e+03 -4.312228789802e+03 1.319671432289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 -100.710246 -13.996521 -9.974095 -9.938103 -9.935968 -9.935339 -9.934326 -9.927753 -9.924930 -9.923891 -9.922336 -9.916787 -9.916469 -9.914958 -9.913985 -9.189244 -7.014737 -7.001452 -7.001088 -0.861817 -0.818653 -0.766785 -0.758295 -0.720941 -0.691627 -0.680319 -0.665517 -0.600827 -0.571898 -0.562205 -0.545389 -0.532173 -0.471549 -0.456692 -0.449654 -0.433429 -0.423472 -0.418608 -0.392628 -0.391663 -0.387162 -0.380510 -0.375261 -0.354261 -0.344667 -0.335304 -0.332641 -0.321025 -0.317027 -0.306697 -0.294400 -0.275555 -0.252027 -0.240254 -0.238180 -0.227186 -0.200235 -0.063883 -0.055119 -0.050503 -0.049824 -0.024433 0.070225 0.081548 0.087544 0.090192 0.104982 0.107725 0.120369 0.123654 0.132085 0.137914 0.143279 0.148085 0.152274 0.159416 0.159853 0.167580 0.182404 0.202804 0.209710 0.215174 0.232243 0.238325 0.246893 0.255310 0.271531 0.278544 0.278818 0.290154 0.294400 0.312086 0.315963 0.323405 0.328412 0.329403 0.331441 0.341152 0.347253 0.353682 0.360970 0.367174 0.371712 0.388817 0.392086 0.393698 0.404826 0.410513 0.422363 0.425263 0.428708 0.432647 0.450599 0.456852 0.459175 0.484035 0.505192 0.527237 0.532471 0.546888 0.558446 0.575072 0.592806 0.598046 0.609818 0.618514 0.631083 0.652437 0.672523 0.673784 0.682801 0.720326 0.729706 0.732948 0.757869 0.793049 0.799366 0.843431 0.889747 0.902821 0.910035 0.920282 0.938676 0.945773 0.969826 1.006195 1.015818 1.025482 1.075202 1.097851 1.104771 1.140578 1.154880 1.163863 1.189201 1.251087 1.254971 1.288851 1.311406 1.352536 1.407902 1.463139 1.484315 5.882351 5.907059 5.930452 8.826756 22.266383 22.363815 22.505877 22.511411 22.549603 22.555494 22.628614 22.650104 22.660762 22.666030 22.674249 22.720888 22.763562 31.509686 217.731110 137.016880 22.046836 15.955457 15.955098 15.955744 15.955711 15.955823 15.954696 15.956111 15.954885 15.955936 15.956686 15.954170 15.954034 15.956587 21.398158 20.479514 20.497292 20.497312 1.823888 1.848054 2.321676 1.546215 1.602116 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2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 27 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S 0.74383 1.22402 0.97465 1.01017 1.08667 0.93087 1.79898 1.78629 1.80227 0.22763 0.22865 0.22783 0.87454 0.71303 0.91179 0.89498 0.65828 0.97773 1.15982 0.83031 0.89529 0.74306 1.14876 0.92482 0.83460 0.28800 -0.10308 0.28550 1.17427 0.81413 0.72174 0.70152 0.84738 0.94797 0.87568 0.06487 0.30034 0.13584 1.17427 0.81412 0.72218 0.70512 0.85449 0.94349 0.87436 0.07081 0.27512 0.13288 1.17440 0.81393 0.75722 0.36724 0.90701 0.89452 0.77888 -0.14118 -0.32507 0.15818 1.17446 0.81398 0.76306 0.37545 0.90481 0.91849 0.73969 -0.16422 -0.22302 0.17837 1.17451 0.81380 0.74325 0.73752 0.90668 0.77466 0.84591 0.07322 -0.00735 0.25152 1.17440 0.81404 0.75381 0.55026 0.91621 0.91566 0.77649 0.09428 0.15776 0.24838 1.17438 0.81404 0.75185 0.55339 0.91263 0.93020 0.77548 0.02950 0.17091 0.24778 1.17438 0.81403 0.75185 0.55318 0.91708 0.93086 0.77196 0.05247 0.13851 0.23411 1.17438 0.81407 0.75442 0.51974 0.89512 0.93983 0.78082 0.00952 0.11751 0.22363 1.17441 0.81416 0.75551 0.51924 0.91013 0.92995 0.76673 0.03196 0.10850 0.22193 1.17442 0.81417 0.75588 0.53543 0.93330 0.90011 0.76982 0.14693 -0.03153 0.22992 1.17444 0.81418 0.76900 0.49162 0.91982 0.90331 0.75412 0.16885 0.11330 0.22040 1.17444 0.81418 0.76871 0.49499 0.90563 0.91486 0.75696 0.15926 0.12192 0.22284 0.51364 0.25631 0.50992 0.23851 0.51314 0.26258 0.51068 0.24579 0.51518 0.24571 0.51409 0.25281 0.51299 0.24606 0.51146 0.23264 0.51510 0.25250 0.51464 0.24904 0.51646 0.24629 0.51640 0.24552 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 Cl N 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 -0.072214 -0.007081 -0.583742 -0.566846 0.614861 0.518933 -0.313725 -0.401295 -0.360159 -0.338420 -0.229048 -0.232534 -0.228437 -0.329049 -0.333780 0.230051 0.251570 0.224279 0.243533 0.239116 0.233093 0.240951 0.255899 0.232400 0.236316 0.237256 0.238072 0.00000 -1.51265434e+00 7.55333719e-01 -1.89586626e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8448 1.9199 -0.4819 4.3244 -105.3166 -86.8416 -99.2944 -2.1463 0.1806 0.5618 -8.1658 10.3093 -2.1435 -2.1463 0.1806 0.5618 -168.8145 61.9418 8.0221 26.7199 28.1198 -20.2765 12.6166 14.3445 4.0284 -6.7741 -5816.0702 -1041.5078 -199.9415 -45.5198 -3.4218 -105.9604 -16.4081 -24.0049 -21.1045 -935.7594 -1015.9903 -222.3968 -0.7258 -4.3299 -17.6489 0 -1016.5449279 5.859E-9 6.086E-5 -6.0710421,7.6646858,-1.5936437,-1.5957479,0.1342862,0.417719 C01 [X(C13H12Cl1N1)] -1.5126543 0.7553337 -0.1895866 @ -0.000066417 0.000037310 0.000067326 -0.000126080 0.000006960 -0.000057096 -0.000163260 0.000024361 -0.000219223 0.000101990 0.000009292 0.000166479 0.000067987 -0.000102062 -0.000059909 0.000075400 -0.000020894 0.000036049 0.000058846 0.000065847 -0.000107157 0.000034810 0.000069254 0.000142465 -0.000100513 0.000042908 -0.000050687 -0.000083687 -0.000024641 -0.000034983 -0.000004673 -0.000066624 0.000015736 0.000045319 -0.000058740 -0.000031779 -0.000033901 -0.000013142 -0.000011869 0.000084704 -0.000057063 0.000070812 0.000086545 0.000028264 0.000035484 0.000045403 -0.000009395 0.000026033 0.000031553 -0.000029325 0.000096264 -0.000030548 0.000018459 -0.000038936 -0.000001990 0.000026749 -0.000048069 -0.000030126 0.000001319 -0.000012383 0.000001404 -0.000021197 0.000010090 -0.000004797 0.000018221 -0.000005154 -0.000004020 0.000014065 0.000001639 -0.000008116 0.000014118 -0.000001570 0.000002157 0.000032737 0.000020030 0.000011817 -0.000014006 -0.000006455 0.000010195 0.000007223 -0.000003138 205.59879999999993 AuxInfo=1/0/N:12,13,8,11,4,3,9,10,14,15,6,5,7,1,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:27ClN2CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s5;s6;s6;s7;s8;s11s12;s2s9;s2s10;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000220845 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H12ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.59879999999993 0 1 AuxInfo=1/0/N:12,13,8,11,4,3,9,10,14,15,6,5,7,1,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:27ClN2CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s5;s6;s6;s7;s8;s11s12;s2s9;s2s10;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1259.inp" -scrdir="/scratch/" chk=000220845-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 000220845 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 35 14 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 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 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 2 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 (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| 0.000215 0.000064 0.097167 0.033159 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.137160e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 963.6776568600 182 420 182 57 57 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 27 27 27 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 0 205.59879999999993 AuxInfo=1/0/N:12,13,8,11,4,3,9,10,14,15,6,5,7,1,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:27ClN2CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s5;s6;s6;s7;s8;s11s12;s2s9;s2s10;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.998878 0.000000 3.163947 5.152815 0.000000 3.606494 4.390159 1.565408 0.000000 2.818634 6.629627 1.517593 2.557017 0.000000 4.599918 2.872845 2.549631 1.517676 3.897730 0.000000 1.838097 7.424322 2.578515 3.354685 1.416042 4.704939 0.000000 4.118712 7.494671 2.554131 3.473552 1.421079 4.799449 2.409995 0.000000 5.953391 2.450613 3.475497 2.566149 4.812713 1.417783 5.832979 5.417262 0.000000 4.581446 2.450979 3.321299 2.558108 4.671725 1.419198 5.198951 5.795345 2.418820 0.000000 2.780674 8.802202 3.884119 4.611002 2.484265 6.034363 1.407550 2.819016 7.107379 6.577387 0.000000 4.633002 8.862336 3.862590 4.694863 2.476403 6.107017 2.795401 1.411756 6.763504 7.063609 2.445419 0.000000 4.104333 9.447084 4.384307 5.163744 2.867055 6.634696 2.429164 2.445362 7.508300 7.400308 1.413360 1.413478 0.000000 6.983679 1.366764 4.673544 3.853736 6.099381 2.447504 7.073389 6.756174 1.413580 2.761108 8.396025 8.125933 8.860504 0.000000 5.904332 1.368154 4.563562 3.847306 5.992033 2.447105 6.579698 7.050426 2.760442 1.412207 7.968731 8.366798 8.771570 2.325768 0.000000 4.207900 5.074080 1.105418 2.188147 2.159396 2.788313 3.446105 2.664553 3.288071 3.711475 4.626343 4.064846 4.868581 4.430469 4.740558 0.000000 2.790900 5.010058 1.105206 2.181403 2.165752 2.746298 2.781286 3.385372 3.838914 3.027603 4.157209 4.585859 4.894878 4.815408 4.222024 1.781317 0.000000 4.354563 4.897835 2.187639 1.105757 2.793051 2.168074 3.728561 3.284032 2.698520 3.441087 4.784069 4.435508 5.074653 4.095849 4.598673 2.517803 3.088165 0.000000 2.972563 4.889263 2.181666 1.105370 2.760243 2.163486 3.074905 3.853787 3.393557 2.743990 4.276516 4.869842 5.044895 4.562334 4.119363 3.088662 2.527771 1.782769 0.000000 4.984636 7.223968 2.735715 3.577571 2.167295 4.705239 3.404424 1.096766 5.042319 5.841666 3.915767 2.176710 3.438787 6.347492 6.974559 2.412845 3.671239 3.224466 4.222673 0.000000 6.365504 3.426364 3.631788 2.797293 4.778217 2.188760 5.932756 5.099528 1.096298 3.425935 7.095536 6.402244 7.294326 2.177719 3.855791 3.270579 4.255550 2.502065 3.731453 4.566586 0.000000 3.805847 3.427480 3.360432 2.782280 4.517592 2.189324 4.752630 5.798229 3.425259 1.096231 6.104679 6.959671 7.091134 3.856438 2.177463 4.002869 2.841041 3.802224 2.595249 6.041566 4.354569 0.000000 2.883281 9.473219 4.751868 5.383967 3.465390 6.760647 2.173760 3.912688 7.926434 7.145957 1.093823 3.443518 2.187188 9.175017 8.535169 5.579233 4.865809 5.637080 4.876238 5.009416 7.995701 6.536753 0.000000 5.728053 9.584622 4.730141 5.521241 3.462277 6.886758 3.890433 2.176523 7.383087 7.939933 3.439257 1.095061 2.179674 8.743554 9.199766 4.747802 5.518120 5.114047 5.790933 2.505134 6.887060 7.922680 4.353203 0.000000 4.953993 10.530330 5.479315 6.220373 3.962060 7.705244 3.421921 3.442189 8.568510 8.465702 2.173455 2.185238 1.095024 9.931938 9.845634 5.943601 5.970235 6.079883 6.049083 4.349470 8.317670 8.124214 2.516092 2.521448 0.000000 8.013417 2.090030 5.529182 4.749129 6.916182 3.447239 7.980668 7.419515 2.187056 3.857045 9.268856 8.782707 9.624455 1.096337 3.302870 5.138416 5.756319 4.816259 5.521240 6.881637 2.519100 4.951889 10.096099 9.302639 10.682324 0.000000 6.266526 2.090640 5.362727 4.740440 6.746718 3.447116 7.184194 7.896437 3.856213 2.185825 8.566462 9.180537 9.478244 3.302153 1.096190 5.613838 4.850055 5.571962 4.857038 7.896801 4.951051 2.519411 9.034353 10.062134 10.539102 4.172724 0.000000 C13H12ClN 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 0 205.59879999999993 AuxInfo=1/0/N:12,13,8,11,4,3,9,10,14,15,6,5,7,1,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:27ClN2CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s5;s6;s6;s7;s8;s11s12;s2s9;s2s10;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2108046 0.2475218 0.2102706 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= 7021 NPrTT= 35330 LenC2= 6278 LenP2D= 20753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.29D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1016.32576363612 -1016.38568226316 -0.059918627039 -1016.52263512950 -0.136952866347 -1016.52151472605 0.001120403457 -1016.54408539250 -0.022570666450 -1016.54484248636 -0.000757093861 -1016.54486822297 -0.000025736612 -1016.54488056782 -0.000012344848 -1016.54493441233 -0.000053844514 -1016.54493429380 0.000000118537 -1016.54493463593 -0.000000342137 -1016.54493479597 -0.000000160038 -1016.54493480242 -0.000000006449 -1016.54493480255 -0.000000000130 -1016.54493480259 -0.000000000044 -1016.54493480260 -0.000000000004 -1016.54493480 16 1.012334739510e+03 -4.312228628523e+03 1.319671297351e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741801. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.48D-15 1.19D-09 XBig12= 3.55D+02 6.70D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.48D-15 1.19D-09 XBig12= 1.01D+02 1.66D+00. 81 vectors produced by pass 2 Test12= 8.48D-15 1.19D-09 XBig12= 6.84D-01 1.09D-01. 81 vectors produced by pass 3 Test12= 8.48D-15 1.19D-09 XBig12= 7.61D-04 4.78D-03. 58 vectors produced by pass 4 Test12= 8.48D-15 1.19D-09 XBig12= 1.40D-07 4.95D-05. 7 vectors produced by pass 5 Test12= 8.48D-15 1.19D-09 XBig12= 8.09D-12 2.59D-07. 2 vectors produced by pass 6 Test12= 8.48D-15 1.19D-09 XBig12= 1.94D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 391 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.134 9.825 164.184 -15.087 -0.528 74.812 349.575 16.658 350.558 -41.827 -1.297 120.306 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1312.900S Tue Dec 5 09:34:44 2017 -100.71024 -13.99652 -9.97410 -9.93811 -9.93597 -9.93534 -9.93433 -9.92776 -9.92493 -9.92390 -9.92234 -9.91678 -9.91647 -9.91496 -9.91398 -9.18924 -7.01473 -7.00145 -7.00108 -0.86182 -0.81866 -0.76679 -0.75830 -0.72094 -0.69163 -0.68032 -0.66552 -0.60083 -0.57190 -0.56221 -0.54539 -0.53217 -0.47155 -0.45669 -0.44965 -0.43343 -0.42347 -0.41861 -0.39263 -0.39166 -0.38716 -0.38051 -0.37526 -0.35426 -0.34467 -0.33530 -0.33264 -0.32103 -0.31703 -0.30670 -0.29440 -0.27556 -0.25203 -0.24026 -0.23818 -0.22719 -0.20024 -0.06388 -0.05512 -0.05051 -0.04983 -0.02444 0.07022 0.08155 0.08754 0.09018 0.10498 0.10772 0.12036 0.12365 0.13208 0.13791 0.14328 0.14808 0.15227 0.15941 0.15985 0.16758 0.18240 0.20280 0.20971 0.21517 0.23224 0.23832 0.24688 0.25530 0.27147 0.27854 0.27881 0.29015 0.29439 0.31209 0.31597 0.32340 0.32842 0.32941 0.33143 0.34116 0.34725 0.35368 0.36097 0.36718 0.37171 0.38878 0.39209 0.39368 0.40482 0.41051 0.42236 0.42526 0.42871 0.43264 0.45060 0.45685 0.45918 0.48404 0.50521 0.52723 0.53247 0.54686 0.55844 0.57507 0.59280 0.59805 0.60982 0.61853 0.63107 0.65244 0.67251 0.67378 0.68281 0.72032 0.72971 0.73295 0.75787 0.79302 0.79938 0.84343 0.88974 0.90282 0.91003 0.92028 0.93867 0.94576 0.96983 1.00620 1.01584 1.02547 1.07521 1.09784 1.10476 1.14057 1.15487 1.16386 1.18920 1.25108 1.25497 1.28885 1.31141 1.35253 1.40790 1.46314 1.48431 5.88239 5.90706 5.93046 8.82676 22.26638 22.36381 22.50588 22.51141 22.54960 22.55549 22.62861 22.65010 22.66076 22.66603 22.67425 22.72088 22.76356 31.50968 217.73111 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 Cl N 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 -0.072259 -0.007078 -0.583667 -0.566807 0.614758 0.518936 -0.313645 -0.401267 -0.360226 -0.338395 -0.229043 -0.232552 -0.228436 -0.329053 -0.333776 0.230054 0.251538 0.224270 0.243511 0.239119 0.233122 0.240935 0.255892 0.232413 0.236316 0.237262 0.238078 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 Cl N C C C C C C C C C C C C C -0.072259 -0.007078 -0.102076 -0.099025 0.614758 0.518936 -0.313645 -0.162148 -0.127103 -0.097460 0.026849 -0.000139 0.007880 -0.091791 -0.095698 0.00000 -1.48607570e+00 -8.01917389e-01 2.07303621e-01 2.07134413e+02 9.82464472e+00 1.64183701e+02 -1.50872625e+01 -5.27663312e-01 7.48123342e+01 -7.4443 -0.0010 0.0018 0.0021 6.8844 9.9684 18.4362 30.2612 54.3246 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6345 30.1684 54.3124 78.1297 108.5475 155.7905 232.4732 249.4891 296.3525 335.3058 359.8266 369.4362 427.8954 444.9073 496.9959 527.8427 548.1497 611.6708 661.2833 663.4917 723.4382 749.8799 759.0990 786.0416 798.6610 810.3011 857.8169 876.1260 888.3413 947.8765 960.3971 963.1727 976.5123 985.3391 987.3458 1001.3807 1018.1931 1039.3522 1062.4212 1079.0075 1116.9016 1154.4563 1173.3749 1213.9497 1217.0026 1229.2840 1259.7853 1276.5353 1291.9264 1311.6915 1328.6031 1338.4144 1375.2530 1404.5252 1426.1823 1462.8852 1466.2406 1473.5451 1485.4313 1557.0157 1575.0486 1588.3840 1606.1934 2998.0956 3007.5515 3050.8853 3075.3278 3121.6693 3123.8498 3125.5807 3142.4699 3143.3542 3150.4002 3159.5278 3175.1252 4.1467 5.7725 4.8050 3.8934 5.7837 5.2219 5.2029 4.1450 4.3190 2.5814 4.8706 2.5139 3.9711 3.3059 4.1316 6.3351 3.3252 4.8369 6.2354 6.9116 4.3297 3.1235 1.2874 1.2448 4.5173 1.5666 1.7978 1.9401 1.2478 1.4181 6.2492 1.4492 1.4919 1.5308 1.5980 4.0062 5.5992 2.0827 2.1948 1.6085 1.4687 1.1571 1.0587 2.2876 1.3948 2.2153 1.3901 1.3465 1.4159 4.6197 1.3766 1.2651 7.1368 2.0325 2.1762 2.3142 2.0456 1.1554 1.1018 6.7096 6.0899 5.7295 7.2277 1.0591 1.0597 1.1015 1.1049 1.0871 1.0879 1.0876 1.0893 1.0962 1.0994 1.0948 1.0997 0.0008 0.0031 0.0084 0.0140 0.0402 0.0747 0.1657 0.1520 0.2235 0.1710 0.3716 0.2022 0.4284 0.3855 0.6013 1.0400 0.5887 1.0662 1.6065 1.7927 1.3351 1.0348 0.4371 0.4532 1.6977 0.6060 0.7794 0.8774 0.5802 0.7507 3.3961 0.7921 0.8382 0.8756 0.9178 2.3669 3.4201 1.3256 1.4596 1.1034 1.0795 0.9086 0.8588 1.9862 1.2171 1.9724 1.2998 1.2928 1.3924 4.6830 1.4317 1.3353 7.9528 2.3624 2.6080 2.9179 2.5911 1.4781 1.4323 9.5837 8.9013 8.5168 10.9862 5.6089 5.6476 6.0407 6.1570 6.2413 6.2547 6.2603 6.3375 6.3813 6.4289 6.4392 6.5317 0.1556 0.5562 0.2488 1.1163 1.0533 0.0827 1.7169 1.4273 1.2383 0.8497 3.0635 0.0403 2.8428 5.4993 13.4309 5.4709 24.3968 1.3840 17.2856 0.2192 2.5858 9.0151 65.3971 3.6864 4.7365 54.0429 8.1185 1.4519 0.0199 1.8947 3.2540 0.2446 0.0141 0.3783 0.7617 0.3455 48.0779 3.4477 4.2422 1.5453 5.2565 3.8984 0.5064 0.1390 1.9517 1.8476 0.4268 13.2517 0.0699 1.3174 0.5669 1.1628 1.5663 17.2396 16.8821 25.3613 18.5030 3.9349 14.2387 12.7600 6.9130 75.0067 0.6177 2.4876 40.7225 0.2136 16.9377 8.2495 11.7627 5.6127 7.2573 55.2641 1.0322 16.2416 13.5635 17 7 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 0.03 -0.01 0.11 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 -0.03 -0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.02 0.01 0.00 0.03 -0.03 0.01 -0.09 0.06 0.03 0.21 -0.06 -0.04 -0.24 0.01 0.00 0.03 -0.03 0.02 -0.10 -0.01 0.01 -0.04 0.06 0.05 0.21 -0.06 -0.02 -0.22 -0.01 0.01 -0.04 -0.01 0.01 -0.01 0.00 -0.04 -0.04 0.00 -0.04 -0.01 -0.04 0.02 -0.13 0.10 0.05 0.38 -0.11 -0.07 -0.42 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