Gaussian 09 GINC-KIMIK2078 CBGUSER 000272380 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 281.60709999999983 0 1 AuxInfo=1/0/N:19,15,18,17,13,14,16,8,10,12,9,7,11,20,1,6,2,3,4,5/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:26ClO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;;s7;s8;s7;s2s9s10;s7;s8;s9;s10;s6s14;s13s16;s12;s15s18;s1s3s12;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11200.inp" -scrdir="/scratch/" chk=000272380.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272380 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 17 18 18 19 20 11 20 6 6 16 8 10 12 9 13 11 14 11 15 18 20 17 21 16 22 19 23 17 24 19 25 26 1.7853 1.1994 1.1893 1.2192 1.2181 1.4824 1.4825 1.4288 1.386 1.4313 1.3842 1.5065 1.3776 1.5085 1.3798 1.4178 1.48 1.4088 1.0911 1.4164 1.098 1.4131 1.0933 1.3974 1.099 1.3885 1.0933 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 8 8 10 7 7 9 8 8 11 7 7 11 2 2 9 7 7 18 8 8 17 9 9 16 10 10 19 6 6 14 13 13 16 12 12 19 15 15 18 1 1 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 5 16 16 10 12 12 9 13 13 11 14 14 11 15 15 9 10 10 18 20 20 17 21 21 16 22 22 19 23 23 14 17 17 16 24 24 19 25 25 18 26 26 3 12 12 125.3186 117.2774 117.404 108.3974 132.079 119.5225 108.1861 131.1673 120.6466 109.6106 121.5114 128.8779 109.5376 121.6515 128.8108 127.9961 127.7358 104.2681 119.0236 122.3578 118.618 118.4413 122.1207 119.437 117.1854 122.1869 120.6277 118.295 120.9496 120.7555 118.8031 119.2857 121.9111 120.3041 119.9859 119.71 120.7176 119.1708 120.1115 120.7891 119.2414 119.9695 119.8976 110.5185 129.5831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 10 10 12 12 8 8 12 12 8 8 10 10 7 7 13 13 7 7 9 9 8 8 14 14 8 8 11 11 7 7 15 15 7 7 11 11 7 7 20 20 7 7 18 18 8 8 21 21 9 9 22 22 10 10 23 23 6 6 14 14 12 12 25 25 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 16 16 16 16 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 18 18 18 18 20 20 20 20 17 17 17 17 16 16 16 16 19 19 19 19 17 17 17 17 19 19 19 19 14 17 14 17 9 13 9 13 11 15 11 15 18 20 18 20 11 14 11 14 17 21 17 21 2 10 2 10 16 22 16 22 2 9 2 9 19 23 19 23 19 25 19 25 1 3 1 3 16 24 16 24 6 17 6 17 18 26 18 26 13 24 13 24 15 26 15 26 179.996 -0.0352 0.0247 179.9935 -0.0402 179.8862 -179.6554 0.2711 0.1021 -179.9869 179.7739 -0.3152 179.8735 0.1387 0.2932 -179.4416 -0.0376 179.9924 -179.9732 0.0567 -179.9992 0.3636 -0.0804 -179.7176 -179.945 0.0954 0.0222 -179.9374 -0.0388 179.9587 179.9974 -0.005 179.9197 -0.1206 0.017 179.9767 0.1624 -179.8262 -179.9454 0.0661 -0.1352 179.8512 179.6096 -0.4039 -80.4367 99.8968 99.8275 -79.8391 0.0906 -179.8842 179.7378 -0.2371 -179.9824 0.0497 0.02 -179.9479 0.0021 -179.9873 179.9907 0.0012 179.9553 -0.0697 -0.0769 179.898 -0.016 179.9733 179.9977 -0.013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 48642 LenC2= 8113 LenP2D= 26866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.10D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00421 0.00602 0.00895 0.01443 0.01591 0.01617 0.01683 0.01700 0.01798 0.01829 0.01995 0.02009 0.02046 0.02083 0.02088 0.02135 0.02161 0.02185 0.02186 0.02775 0.04289 0.07386 0.09525 0.10648 0.15236 0.15984 0.16001 0.16005 0.16019 0.16022 0.21543 0.22233 0.22462 0.23509 0.24190 0.24568 0.24816 0.24914 0.24967 0.24996 0.25007 0.25011 0.25065 0.26352 0.27963 0.30425 0.30862 0.32496 0.33800 0.33906 0.34431 0.34440 0.34459 0.34587 0.34794 0.35964 0.36914 0.39920 0.41131 0.42040 0.42991 0.43580 0.45154 0.46349 0.47260 0.48095 0.48504 0.52769 0.68601 0.95979 0.99229 1.04520 RFO step: Lambda=-2.58369277D-06. 1 2 3 0.00157273 0.00000373 0.00000000 0.00000608 0.00000550 0.00000550 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 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 3.63028 2.37756 2.31684 2.43893 2.43793 2.80836 2.82587 2.70074 2.67662 2.70509 2.66352 2.83674 2.64214 2.84273 2.64800 2.70325 2.81088 2.67345 2.06243 2.67324 2.06603 2.67703 2.06846 2.66932 2.06600 2.66359 2.06898 2.06753 2.17082 2.05796 2.05441 1.88480 2.33335 2.06370 1.88808 2.31084 2.08349 1.90821 2.13903 2.23557 1.91009 2.14748 2.22554 2.23111 2.21976 1.83229 2.07507 2.20912 1.99899 2.07765 2.12597 2.07953 2.03701 2.13199 2.11416 2.06416 2.09375 2.12517 2.07498 2.07355 2.13462 2.09422 2.11466 2.07431 2.12013 2.06976 2.09302 2.09405 2.10322 2.08592 2.07301 1.96518 2.23769 3.13283 0.00106 -0.00808 -3.13986 -0.04197 3.05575 -3.12512 -0.02741 0.04972 -3.07990 -3.13983 0.01374 3.02230 -0.12256 -0.05620 3.08213 0.01760 3.13223 -3.08681 0.02782 -3.11582 0.03321 -0.02207 3.12696 -3.13688 0.01182 0.03359 -3.10090 -0.01147 3.13791 3.09779 -0.03602 3.11025 -0.03839 -0.04401 3.09054 0.02634 -3.13079 -3.10101 0.02504 0.06088 -3.10592 -3.07783 0.03856 -0.95874 2.31561 2.17970 -0.82913 0.00157 -3.13778 3.13592 -0.00342 -3.14147 -0.01006 -0.00758 3.12383 -0.02273 3.12003 3.13470 -0.00573 -3.13662 0.00277 0.01514 -3.12865 -0.02059 3.11985 -3.13665 0.00379 -0.00074 0.00024 0.00041 0.00013 0.00011 -0.00009 0.00009 0.00011 0.00008 0.00003 0.00002 -0.00008 0.00005 -0.00009 0.00001 0.00007 0.00005 -0.00001 -0.00002 0.00000 -0.00002 -0.00005 0.00000 0.00005 -0.00001 -0.00002 -0.00002 0.00001 -0.00008 0.00005 0.00003 -0.00006 0.00006 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00002 0.00006 -0.00007 0.00006 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00004 -0.00005 0.00005 -0.00002 -0.00003 0.00002 0.00000 -0.00002 -0.00007 0.00029 -0.00022 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00006 -0.00003 -0.00008 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00040 0.00046 0.00050 0.00046 0.00043 0.00005 -0.00029 -0.00029 -0.00021 -0.00018 0.00000 -0.00027 0.00013 -0.00028 -0.00006 -0.00009 -0.00021 -0.00012 0.00001 -0.00035 -0.00004 -0.00015 -0.00005 -0.00005 -0.00002 -0.00001 -0.00004 -0.00004 -0.00018 0.00013 0.00005 0.00013 -0.00021 0.00009 0.00001 -0.00019 0.00019 -0.00014 0.00009 0.00006 -0.00017 0.00006 0.00011 -0.00006 -0.00005 0.00020 -0.00002 -0.00009 0.00011 -0.00011 -0.00005 0.00016 -0.00052 0.00019 0.00033 -0.00012 -0.00012 0.00024 -0.00027 -0.00041 0.00068 -0.00032 0.00023 0.00009 -0.00006 -0.00004 0.00010 0.00008 0.00010 -0.00018 -0.00017 0.00086 -0.00077 0.00010 0.00007 -0.00027 -0.00029 0.00009 0.00005 0.00005 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00053 0.00002 0.00049 -0.00003 -0.00016 -0.00019 -0.00011 -0.00014 0.00010 0.00003 0.00005 -0.00003 -0.00046 0.00016 -0.00043 0.00020 0.00014 0.00002 0.00009 -0.00002 0.00052 -0.00010 0.00054 -0.00008 -0.00026 0.00019 -0.00028 0.00017 -0.00075 -0.00040 -0.00028 0.00007 0.00105 0.00191 0.00055 0.00141 0.00005 0.00003 0.00012 0.00010 -0.00005 -0.00003 0.00006 0.00008 0.00001 0.00012 -0.00044 -0.00033 -0.00004 -0.00002 -0.00006 -0.00004 0.00050 0.00039 0.00015 0.00004 -0.00499 0.00007 0.00070 -0.00019 -0.00023 0.00046 0.00009 0.00028 -0.00008 0.00003 0.00003 0.00005 0.00017 -0.00006 0.00003 0.00020 0.00054 0.00011 0.00004 0.00008 -0.00006 0.00011 0.00001 0.00002 -0.00004 0.00000 -0.00002 0.00005 0.00008 -0.00003 -0.00005 0.00000 -0.00024 0.00032 0.00001 -0.00017 0.00016 -0.00001 -0.00014 0.00014 -0.00005 -0.00019 0.00024 -0.00014 0.00004 0.00011 -0.00026 -0.00037 0.00063 -0.00005 0.00000 0.00005 -0.00001 -0.00003 0.00004 -0.00002 0.00006 -0.00003 -0.00001 -0.00008 0.00010 -0.00007 0.00023 -0.00016 0.00010 -0.00003 -0.00006 0.00009 -0.00007 -0.00002 0.00042 0.00158 -0.00171 0.00025 0.00012 0.00005 -0.00007 0.00045 0.00062 -0.00115 -0.00097 -0.00106 -0.00086 0.00023 0.00043 0.00195 0.00090 0.00024 -0.00082 0.00034 0.00013 0.00020 -0.00001 -0.00018 -0.00073 0.00001 -0.00054 0.00081 -0.00094 0.00104 -0.00071 0.00005 -0.00003 -0.00020 -0.00029 -0.00051 0.00123 -0.00072 0.00102 -0.00045 -0.00049 -0.00021 -0.00025 -0.00088 -0.00051 0.00005 0.00042 -0.00424 -0.00685 -0.00525 -0.00786 -0.00004 -0.00008 0.00049 0.00045 -0.00022 -0.00009 -0.00013 0.00000 -0.00020 0.00003 -0.00016 0.00006 0.00022 0.00026 0.00009 0.00013 0.00086 0.00064 0.00048 0.00026 -0.00539 0.00053 0.00119 0.00027 0.00020 0.00051 -0.00020 -0.00001 -0.00029 -0.00014 0.00003 -0.00022 0.00030 -0.00033 -0.00003 0.00011 0.00033 -0.00001 0.00005 -0.00026 -0.00010 -0.00004 -0.00003 -0.00003 -0.00006 -0.00001 -0.00006 0.00001 -0.00010 0.00010 0.00000 0.00012 -0.00045 0.00041 0.00001 -0.00036 0.00035 -0.00015 -0.00005 0.00019 -0.00022 -0.00013 0.00035 -0.00023 -0.00005 0.00029 -0.00028 -0.00047 0.00074 -0.00016 -0.00005 0.00021 -0.00052 0.00016 0.00036 -0.00014 -0.00006 0.00021 -0.00028 -0.00049 0.00078 -0.00039 0.00046 -0.00007 0.00004 -0.00006 0.00004 0.00017 0.00003 -0.00020 0.00024 0.00243 -0.00249 0.00035 0.00020 -0.00021 -0.00036 0.00054 0.00067 -0.00110 -0.00097 -0.00105 -0.00087 0.00026 0.00044 0.00248 0.00091 0.00072 -0.00085 0.00018 -0.00007 0.00009 -0.00016 -0.00008 -0.00070 0.00005 -0.00057 0.00035 -0.00078 0.00062 -0.00052 0.00019 -0.00001 -0.00011 -0.00031 0.00001 0.00113 -0.00018 0.00094 -0.00071 -0.00030 -0.00049 -0.00008 -0.00163 -0.00091 -0.00024 0.00048 -0.00319 -0.00494 -0.00470 -0.00645 0.00001 -0.00005 0.00062 0.00056 -0.00027 -0.00012 -0.00007 0.00008 -0.00019 0.00015 -0.00061 -0.00027 0.00018 0.00024 0.00003 0.00009 0.00136 0.00103 0.00063 0.00030 3.62489 2.37809 2.31804 2.43920 2.43813 2.80887 2.82567 2.70073 2.67633 2.70495 2.66355 2.83652 2.64244 2.84240 2.64797 2.70336 2.81121 2.67345 2.06247 2.67297 2.06592 2.67700 2.06842 2.66929 2.06593 2.66358 2.06892 2.06754 2.17072 2.05805 2.05441 1.88492 2.33290 2.06410 1.88809 2.31048 2.08384 1.90807 2.13898 2.23576 1.90987 2.14735 2.22589 2.23087 2.21972 1.83258 2.07479 2.20865 1.99973 2.07750 2.12592 2.07975 2.03649 2.13215 2.11452 2.06402 2.09368 2.12538 2.07470 2.07305 2.13539 2.09383 2.11511 2.07424 2.12017 2.06970 2.09306 2.09422 2.10326 2.08571 2.07326 1.96761 2.23521 3.13318 0.00126 -0.00829 -3.14022 -0.04142 3.05642 -3.12622 -0.02838 0.04866 -3.08077 -3.13957 0.01418 3.02479 -0.12165 -0.05547 3.08128 0.01778 3.13216 -3.08672 0.02766 -3.11590 0.03251 -0.02202 3.12639 -3.13653 0.01103 0.03421 -3.10141 -0.01128 3.13789 3.09768 -0.03633 3.11026 -0.03726 -0.04419 3.09148 0.02563 -3.13109 -3.10150 0.02496 0.05924 -3.10682 -3.07807 0.03904 -0.96193 2.31068 2.17500 -0.83558 0.00158 -3.13783 3.13654 -0.00287 3.14144 -0.01018 -0.00766 3.12391 -0.02292 3.12017 3.13409 -0.00600 -3.13644 0.00301 0.01517 -3.12856 -0.01923 3.12088 -3.13603 0.00408 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000736 0.000087 0.009003 0.001573 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.865717e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 17 18 18 19 20 11 20 6 6 16 8 10 12 9 13 11 14 11 15 18 20 17 21 16 22 19 23 17 24 19 25 26 1.9211 1.2581 1.226 1.2906 1.2901 1.4861 1.4954 1.4292 1.4164 1.4315 1.4095 1.5011 1.3982 1.5043 1.4013 1.4305 1.4875 1.4147 1.0914 1.4146 1.0933 1.4166 1.0946 1.4125 1.0933 1.4095 1.0949 1.0941 -DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 5 8 8 10 7 7 9 8 8 11 7 7 11 2 2 9 7 7 18 8 8 17 9 9 16 10 10 19 6 6 14 13 13 16 12 12 19 15 15 18 1 1 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 5 16 16 10 12 12 9 13 13 11 14 14 11 15 15 9 10 10 18 20 20 17 21 21 16 22 22 19 23 23 14 17 17 16 24 24 19 25 25 18 26 26 3 12 12 124.3786 117.9123 117.709 107.9912 133.6913 118.2411 108.1791 132.4014 119.3751 109.3326 122.5577 128.0887 109.4399 123.0417 127.5143 127.833 127.1831 104.9825 118.893 126.5732 114.5336 119.0407 121.8094 119.1486 116.7121 122.154 121.1324 118.2676 119.9629 121.7633 118.8876 118.8054 122.3045 119.9898 121.161 118.8491 121.4747 118.5886 119.921 119.98 120.5058 119.5142 118.7748 112.5966 128.2104 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002 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 4 4 5 5 10 10 12 12 8 8 12 12 8 8 10 10 7 7 13 13 7 7 9 9 8 8 14 14 8 8 11 11 7 7 15 15 7 7 11 11 7 7 20 20 7 7 18 18 8 8 21 21 9 9 22 22 10 10 23 23 6 6 14 14 12 12 25 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 16 16 16 16 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 18 18 18 18 20 20 20 20 17 17 17 17 16 16 16 16 19 19 19 19 17 17 17 17 19 19 19 14 17 14 17 9 13 9 13 11 15 11 15 18 20 18 20 11 14 11 14 17 21 17 21 2 10 2 10 16 22 16 22 2 9 2 9 19 23 19 23 19 25 19 25 1 3 1 3 16 24 16 24 6 17 6 17 18 26 18 26 13 24 13 24 15 26 15 179.4982 0.0606 -0.463 -179.9006 -2.4045 175.0813 -179.0565 -1.5706 2.8485 -176.4652 -179.899 0.7873 173.1653 -7.0221 -3.2198 176.5929 1.0086 179.4635 -176.8612 1.5938 -178.5232 1.903 -1.2645 179.1617 -179.73 0.677 1.9246 -177.6683 -0.6572 179.7888 177.4903 -2.0637 178.204 -2.1996 -2.5214 177.0751 1.5094 -179.381 -177.6747 1.4349 3.488 -177.9558 -176.3466 2.2096 -54.9318 132.6749 124.8879 -47.5054 0.0898 -179.7813 179.6751 -0.196 180.0068 -0.5763 -0.4344 178.9826 -1.3022 178.7644 179.6051 -0.3283 -179.7152 0.1589 0.8674 -179.2585 -1.1798 178.7543 -179.717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 281.60709999999983 AuxInfo=1/0/N:19,15,18,17,13,14,16,8,10,12,9,7,11,20,1,6,2,3,4,5/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:26ClO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;;s7;s8;s7;s2s9s10;s7;s8;s9;s10;s6s14;s13s16;s12;s15s18;s1s3s12;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.729297 0.000000 2.591930 6.874727 0.000000 7.322657 6.681757 7.641949 0.000000 8.069797 5.422478 8.397406 2.165042 0.000000 7.121774 5.544310 7.438556 1.219231 1.218081 0.000000 3.409440 3.559116 3.384898 6.408632 6.320876 5.712959 0.000000 3.754853 3.561883 3.883832 4.926135 4.944385 4.255408 1.482548 0.000000 5.069628 2.435761 5.257760 4.694769 4.104307 3.740379 2.360309 1.431285 0.000000 4.658978 2.434859 4.668280 7.001245 6.461920 6.109279 1.428766 2.361432 2.380188 0.000000 5.585175 1.199390 5.712391 6.129595 5.236341 5.093643 2.399654 2.401180 1.506543 1.508455 0.000000 2.688805 4.808111 2.418202 7.402755 7.565279 6.847852 1.386006 2.621651 3.724736 2.431875 3.707974 0.000000 3.556531 4.819079 3.723901 4.136343 4.744013 3.784692 2.610677 1.384198 2.446295 3.720373 3.714166 3.322579 0.000000 5.982284 3.112186 6.238112 3.580874 2.730129 2.495375 3.674902 2.451041 1.377626 3.734590 2.602479 4.995102 2.856957 0.000000 5.227329 3.109883 5.148562 8.380547 7.775334 7.475256 2.452400 3.678524 3.736315 1.379810 2.605441 2.835982 4.990302 5.063779 0.000000 5.824304 4.499424 6.105330 2.310985 2.311574 1.482392 4.232677 2.773109 2.384740 4.701860 3.839426 5.371717 2.433896 1.416395 6.079057 0.000000 4.762315 5.192259 5.010710 2.728057 3.567205 2.485293 3.838243 2.399583 2.784724 4.706960 4.273642 4.706083 1.408756 2.459931 6.059057 1.397368 0.000000 3.579091 5.180082 3.239510 8.743507 8.735841 8.112671 2.416153 3.858103 4.716828 2.777917 4.271320 1.417759 4.715476 6.068388 2.435807 6.630299 6.077856 0.000000 4.758991 4.498546 4.540043 9.163546 8.823685 8.377538 2.799505 4.258341 4.719672 2.397712 3.850318 2.439039 5.386008 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74386 1.22398 0.97484 1.01032 1.09207 0.91201 1.79900 1.80043 1.78852 0.22777 0.22730 0.22805 0.87295 0.89601 0.74485 0.92536 0.89589 0.62791 1.13245 0.85917 0.97834 0.83862 1.33493 1.11795 0.94831 0.37093 0.18782 0.32260 1.13253 0.85908 0.98715 0.83095 0.98057 1.24645 1.15955 0.31552 0.28862 0.23273 1.13260 0.85892 0.98273 0.90542 1.30413 1.00108 1.04466 0.38570 0.21009 0.35203 1.13260 0.85892 0.98326 0.90550 1.26963 1.03722 1.04248 0.36414 0.22751 0.35015 1.15949 0.83052 0.90064 0.55828 1.03224 0.96884 0.98532 0.18949 0.04721 0.29232 1.17430 0.81364 0.75200 0.47726 0.91745 0.92855 0.77808 -0.08080 -0.13019 0.21437 1.17433 0.81364 0.75677 0.46088 0.91015 0.94535 0.75842 -0.12750 -0.19494 0.20258 1.17430 0.81365 0.74851 0.48366 0.93459 0.90774 0.78750 -0.10884 -0.19342 0.23434 1.17431 0.81368 0.75290 0.45442 0.92942 0.91316 0.78248 -0.02794 -0.25766 0.22766 1.17451 0.81359 0.79099 0.30552 0.93048 0.89198 0.69665 0.40865 0.12263 0.15801 1.17425 0.81384 0.75445 0.37120 0.94223 0.88085 0.82121 -0.14097 -0.17986 0.21103 1.17431 0.81395 0.74980 0.57672 0.92734 0.95281 0.76140 0.03989 0.09721 0.22665 1.17434 0.81386 0.75078 0.63690 0.95162 0.95144 0.72543 0.18212 0.20967 0.18426 1.17436 0.81395 0.75536 0.58414 0.92563 0.96983 0.72880 0.06558 0.20495 0.20238 1.17436 0.81390 0.76660 0.37295 0.78497 0.95680 0.84387 -0.04046 -0.27886 0.22753 1.17438 0.81397 0.75615 0.57564 0.93439 0.95364 0.72512 0.13910 0.13917 0.20448 1.17438 0.81400 0.75725 0.54343 0.92988 0.93675 0.75128 0.12481 0.07893 0.22335 1.17438 0.81411 0.75735 0.52037 0.94628 0.92280 0.75024 0.11879 -0.01567 0.22985 1.17458 0.81359 0.78455 0.60848 0.71800 0.93575 0.84008 0.23477 0.13961 0.06728 0.51504 0.20978 0.50117 0.17221 0.51181 0.20059 0.50361 0.20399 0.51352 0.22857 0.51461 0.23409 5.8545 -0.2100 -0.2326 5.8628 -128.6672 -129.9438 -122.1612 -9.4661 -1.6485 -1.9427 -1.7431 -3.0197 4.7628 -9.4661 -1.6485 -1.9427 191.2300 -47.8423 28.1338 -9.3406 -62.7533 7.5715 -35.8267 -26.1758 6.0170 -4.3578 -5924.1803 -2524.5548 -316.5999 -118.1253 41.8409 -237.0965 45.1726 46.5240 61.4222 -1321.7246 -975.7296 -461.4381 7.3516 -4.5455 -43.3377 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 0 281.60709999999983 AuxInfo=1/0/N:19,15,18,17,13,14,16,8,10,12,9,7,11,20,1,6,2,3,4,5/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:26ClO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;;s7;s8;s7;s2s9s10;s7;s8;s9;s10;s6s14;s13s16;s12;s15s18;s1s3s12;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.710949 0.000000 2.731502 7.209601 0.000000 7.115179 6.777873 8.413381 0.000000 7.907351 5.445032 9.140631 2.282635 0.000000 6.893551 5.566361 8.143622 1.290625 1.290099 0.000000 3.397576 3.609843 3.640636 6.510228 6.412131 5.758367 0.000000 3.605441 3.611221 4.363639 5.015022 5.033560 4.290960 1.495387 0.000000 4.913645 2.480568 5.719375 4.775562 4.166771 3.758529 2.370861 1.431472 0.000000 4.689386 2.476603 4.836656 7.088596 6.519345 6.133011 1.429170 2.366204 2.384101 0.000000 5.507869 1.258149 6.014148 6.202783 5.272580 5.100364 2.395103 2.392756 1.501139 1.504305 0.000000 2.845863 4.871026 2.443705 7.553844 7.707774 6.944894 1.416407 2.677426 3.769976 2.442223 3.724201 0.000000 3.372700 4.878338 4.361331 4.187232 4.825457 3.798680 2.658073 1.409476 2.452575 3.753172 3.721946 3.424398 0.000000 5.802957 3.137351 6.813866 3.654199 2.771077 2.498177 3.712198 2.481551 1.398161 3.754287 2.607246 5.072777 2.875899 0.000000 5.409359 3.120249 5.165228 8.484897 7.831523 7.510392 2.487957 3.713094 3.754515 1.401260 2.606480 2.864409 5.058241 5.090570 0.000000 5.612603 4.525307 6.772398 2.381175 2.378207 1.486119 4.274396 2.805003 2.394602 4.722068 3.838978 5.464246 2.448365 1.414616 6.115104 0.000000 4.549182 5.242755 5.704769 2.772609 3.649393 2.495352 3.888245 2.433929 2.798557 4.739428 4.283270 4.810724 1.414730 2.476322 6.118854 1.412543 0.000000 3.928041 5.217101 2.998707 8.887416 8.854403 8.195391 2.451638 3.910253 4.751856 2.784750 4.276803 1.430501 4.817026 6.129840 2.447261 6.709899 6.177952 0.000000 5.085731 4.517905 4.386900 9.298343 8.914569 8.444238 2.852029 4.315674 4.754712 2.418795 3.858111 2.477613 5.487224 6.145017 1.416625 6.988260 6.730657 1.409510 0.000000 1.921063 6.198417 1.226021 7.649981 8.222863 7.278572 2.594118 3.340503 4.686261 3.858646 4.988007 1.487455 3.495951 5.816840 4.343876 5.864652 4.891459 2.454770 3.778089 0.000000 2.708319 5.795138 3.619605 4.822001 5.779288 4.661454 2.998516 2.190753 3.456793 4.312889 4.582577 3.304616 1.091389 3.967039 5.482251 3.431127 2.167187 4.726135 5.642169 2.914419 0.000000 6.823306 2.990361 7.825435 4.002963 2.455857 2.722443 4.553131 3.479995 2.185675 4.302624 2.917517 5.955599 3.969122 1.093294 5.521079 2.189899 3.466171 6.890433 6.717595 6.815534 5.060173 0.000000 6.448121 2.922560 6.244781 9.032466 8.120339 7.965204 3.470466 4.526132 4.262877 2.166496 2.874573 3.958581 5.917513 5.479033 1.094580 6.654140 6.852360 3.450189 2.199420 5.437982 6.445005 5.707534 0.000000 4.898278 6.325630 6.100324 2.412629 3.958933 2.678388 4.825658 3.435068 3.891167 5.780940 5.376166 5.587102 2.190291 3.450364 7.143254 2.163515 1.093278 6.993188 7.665409 5.417909 2.512094 4.347088 7.913160 0.000000 4.133950 6.305552 2.747636 9.719955 9.834818 9.109712 3.436293 4.829881 5.784053 3.879589 5.370078 2.178060 5.568037 7.143628 3.439375 7.626903 6.967693 1.094857 2.173697 2.602081 5.292964 7.943226 4.359309 7.693510 0.000000 5.964106 5.265710 5.067672 10.379912 9.932613 9.505358 3.945911 5.407599 5.789682 3.418256 4.777207 3.461622 6.575734 7.168424 2.185728 8.058916 7.822976 2.168680 1.094088 4.622157 6.695976 7.678621 2.548245 8.755302 2.494627 0.000000 0.4859869 0.2099782 0.1536209 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= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 9316 NPrTT= 48642 LenC2= 8072 LenP2D= 26617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.17D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 213 213 213 213 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1351.06675139018 -1350.21792993726 0.848821452927 -1349.10186778405 1.116062153204 -1351.21792643246 -2.116058648412 -1351.46128967994 -0.243363247475 -1351.41232661188 0.048963068056 -1351.47228098889 -0.059954377010 -1351.51044617758 -0.038165188683 -1351.51131933081 -0.000873153228 -1351.51161304021 -0.000293709404 -1351.51165601809 -0.000042977881 -1351.51166367491 -0.000007656817 -1351.51166935306 -0.000005678152 -1351.51168493548 -0.000015582422 -1351.51168370061 0.000001234870 -1351.51168545600 -0.000001755393 -1351.51168536663 0.000000089377 -1351.51168548360 -0.000000116976 -1351.51168551000 -0.000000026396 -1351.51168551081 -0.000000000814 -1351.51168551085 -0.000000000036 -1351.51168551084 0.000000000006 -1351.51168551084 0.000000000005 -1351.51168551 23 1.347576462563e+03 -6.248865621355e+03 2.012558927366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063467. IVT= 166442 IEndB= 166442 NGot= 402653184 MDV= 106986538 LenX= 106986538 LenY= 106937697 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.30331932e+00 -8.26174862e-02 -9.15200241e-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 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.005597529 0.018484382 -0.041228334 -0.021633097 -0.085785629 -0.004586029 0.009943626 0.038136231 0.060592344 -0.039788936 0.088772214 0.003789948 -0.047731897 -0.085595579 -0.004792649 0.071458558 -0.001551492 0.000880710 -0.013773389 -0.012470895 -0.000509423 0.008916372 -0.015820490 -0.000587451 0.012178023 0.005412496 0.000372579 -0.009382404 0.008754095 0.000198768 0.020712246 0.081156503 0.004446807 0.010713417 0.001696975 0.002764272 -0.003646703 0.012831173 0.000825691 -0.018040917 -0.005074058 -0.000450873 0.009103393 -0.011592046 -0.000417210 0.009495669 -0.008000187 -0.000406244 -0.003761720 0.015210010 0.000777055 0.004721241 0.013598356 0.002630217 0.007392163 -0.015129189 -0.001121683 -0.004125382 -0.041866080 -0.023861616 -0.000779655 0.000962152 0.000519925 0.001220414 0.002365116 0.000152200 -0.000706332 -0.001084712 -0.000042763 -0.000103139 -0.004095126 -0.000142443 0.001152165 0.000490816 0.000176242 0.002063813 0.000194966 0.000019961 0.088772214 0.025710140 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1351.53991336952 -1351.54020497324 -0.000291603717 -1351.54016099435 0.000043978887 -1351.54021184494 -0.000050850585 -1351.54021167901 0.000000165924 -1351.54021091393 0.000000765086 -1351.54024727455 -0.000036360626 -1351.54024734688 -0.000000072329 -1351.54024698937 0.000000357511 -1351.54024737134 -0.000000381972 -1351.54024763893 -0.000000267585 -1351.54024764368 -0.000000004753 -1351.54024764393 -0.000000000249 -1351.54024764402 -0.000000000086 -1351.54024764403 -0.000000000013 -1351.54024764 15 1.346224395240e+03 -6.198510480480e+03 1.988303567343e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063467. IVT= 166442 IEndB= 166442 NGot= 402653184 MDV= 106986538 LenX= 106986538 LenY= 106937697 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74387 1.22397 0.97499 1.01080 1.08958 0.92691 1.79752 1.79948 1.78959 0.22806 0.22786 0.22890 0.85138 0.87804 0.74791 0.90059 0.91988 0.73753 1.13257 0.85908 0.98260 0.86445 1.33419 1.07894 0.94043 0.39066 0.21287 0.33492 1.13260 0.85902 0.98958 0.85788 1.02346 1.22611 1.10337 0.29093 0.30717 0.28517 1.13277 0.85881 0.99251 0.92942 1.28330 0.96408 1.03669 0.40106 0.23209 0.36722 1.13277 0.85881 0.99308 0.92968 1.26046 0.98856 1.03403 0.38754 0.24204 0.36523 1.15966 0.83046 0.89431 0.64747 1.00363 0.94314 0.96243 0.17740 0.04940 0.30957 1.17435 0.81366 0.75181 0.49992 0.90956 0.92501 0.76271 -0.12511 -0.13210 0.20803 1.17437 0.81369 0.75542 0.47821 0.89912 0.93769 0.75758 -0.15222 -0.17369 0.20268 1.17431 0.81370 0.74793 0.49636 0.92869 0.90388 0.78763 -0.10917 -0.19553 0.23642 1.17433 0.81372 0.75170 0.47318 0.92272 0.91093 0.78231 -0.02126 -0.26076 0.23239 1.17458 0.81362 0.78868 0.34927 0.92312 0.87602 0.68478 0.41560 0.10789 0.17196 1.17431 0.81388 0.75228 0.43045 0.93080 0.86569 0.82085 -0.15449 -0.18764 0.21928 1.17436 0.81396 0.75248 0.57576 0.92050 0.94854 0.74986 0.05151 0.10948 0.22334 1.17436 0.81387 0.75273 0.63514 0.94148 0.95363 0.72278 0.18455 0.19863 0.18198 1.17440 0.81396 0.75766 0.58866 0.91719 0.97040 0.71754 0.07008 0.19721 0.19784 1.17440 0.81394 0.76732 0.37652 0.77420 0.95636 0.83985 -0.07372 -0.26383 0.22204 1.17440 0.81399 0.75839 0.57438 0.93250 0.94661 0.72443 0.12804 0.13445 0.20577 1.17443 0.81398 0.75975 0.55897 0.92798 0.93209 0.73321 0.11763 0.10817 0.21908 1.17441 0.81412 0.75754 0.53246 0.94332 0.91435 0.74820 0.10853 -0.00726 0.23178 1.17477 0.81364 0.78514 0.64794 0.73314 0.90113 0.76868 0.17711 0.12575 0.09763 0.51166 0.21530 0.50172 0.16541 0.50990 0.19687 0.50478 0.19911 0.51117 0.22131 0.51256 0.23305 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O O O O N C C C C C C C C C C C C C C H H H H H H -0.076870 -0.130692 -0.075296 -0.197954 -0.192212 0.022520 0.212163 0.307142 0.215788 0.220743 -0.305534 0.334604 -0.319787 -0.559131 -0.404951 0.412913 -0.392963 -0.345281 -0.217440 -0.224930 0.273046 0.332873 0.293222 0.296115 0.267523 0.254388 0.00000 2.32943409e+00 -2.72074813e-01 2.34206966e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9208 -0.6915 0.5953 5.9907 -133.0223 -132.0520 -122.1185 -13.3835 -0.6256 -0.5667 -3.9580 -2.9877 6.9458 -13.3835 -0.6256 -0.5667 204.2437 -57.0161 38.5116 -16.6937 -79.9038 10.2062 -31.4595 -25.4802 17.3730 -3.4781 -6257.5571 -2619.1990 -311.0847 -214.9989 18.0091 -295.9296 70.0300 25.5634 83.0025 -1405.5729 -1008.6123 -469.7854 -6.1976 -5.6905 -46.7002 0 -1351.5402476 9.001E-9 1.942E-4 -2.9427044,-2.2213047,5.1640091,-9.9502967,-0.4651338,-0.4213071 C01 [X(C14H6Cl1N1O4)] 2.3294341 -0.2720748 0.234207 @ 0.000358869 -0.000219045 0.000608774 -0.000069660 -0.000230466 -0.000038074 0.000177673 0.000190761 0.000323286 -0.000104447 0.000094216 -0.000010912 -0.000092056 -0.000064315 -0.000022446 0.000286727 -0.000011739 0.000049139 0.000043284 0.000058340 0.000056474 -0.000051597 0.000012887 -0.000016123 0.000057267 -0.000114790 -0.000054799 -0.000091621 -0.000176581 -0.000066578 0.000115383 0.000377602 0.000120888 0.000068238 0.000089906 0.000220688 -0.000035821 0.000015313 0.000004900 -0.000065261 -0.000007925 0.000005178 0.000068977 0.000029062 0.000003603 -0.000140732 -0.000037158 -0.000011560 0.000092664 0.000072249 0.000006989 0.000035096 -0.000087369 -0.000049323 -0.000043316 -0.000009140 0.000012676 -0.000582519 0.000075643 -0.001152062 -0.000002377 -0.000023832 0.000012663 0.000019424 0.000010725 0.000002508 -0.000014864 -0.000001345 0.000005480 -0.000029931 -0.000027375 -0.000004999 -0.000010101 -0.000019299 -0.000013377 0.000010702 0.000003675 0.000007007 281.60709999999983 AuxInfo=1/0/N:19,15,18,17,13,14,16,8,10,12,9,7,11,20,1,6,2,3,4,5/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:26ClO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;;s7;s8;s7;s2s9s10;s7;s8;s9;s10;s6s14;s13s16;s12;s15s18;s1s3s12;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000272380 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H6ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.60709999999983 0 1 AuxInfo=1/0/N:19,15,18,17,13,14,16,8,10,12,9,7,11,20,1,6,2,3,4,5/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:26ClO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;;s7;s8;s7;s2s9s10;s7;s8;s9;s10;s6s14;s13s16;s12;s15s18;s1s3s12;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29219.inp" -scrdir="/scratch/" chk=000272380-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272380 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001148 0.000194 0.014911 0.003662 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.700552e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1512.4422146761 220 516 220 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.60709999999983 AuxInfo=1/0/N:19,15,18,17,13,14,16,8,10,12,9,7,11,20,1,6,2,3,4,5/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:26ClO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;;s7;s8;s7;s2s9s10;s7;s8;s9;s10;s6s14;s13s16;s12;s15s18;s1s3s12;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.710950 0.000000 2.731502 7.209602 0.000000 7.115179 6.777874 8.413381 0.000000 7.907352 5.445032 9.140631 2.282636 0.000000 6.893551 5.566362 8.143622 1.290625 1.290099 0.000000 3.397576 3.609844 3.640637 6.510228 6.412131 5.758368 0.000000 3.605441 3.611221 4.363639 5.015022 5.033560 4.290961 1.495387 0.000000 4.913646 2.480568 5.719375 4.775562 4.166771 3.758529 2.370860 1.431472 0.000000 4.689387 2.476603 4.836656 7.088597 6.519345 6.133012 1.429171 2.366205 2.384101 0.000000 5.507870 1.258149 6.014148 6.202784 5.272580 5.100365 2.395103 2.392757 1.501139 1.504305 0.000000 2.845863 4.871027 2.443705 7.553844 7.707774 6.944895 1.416407 2.677426 3.769977 2.442223 3.724202 0.000000 3.372700 4.878338 4.361331 4.187232 4.825457 3.798681 2.658072 1.409475 2.452575 3.753172 3.721946 3.424398 0.000000 5.802957 3.137351 6.813866 3.654200 2.771077 2.498178 3.712197 2.481551 1.398160 3.754287 2.607246 5.072778 2.875899 0.000000 5.409359 3.120249 5.165228 8.484897 7.831522 7.510392 2.487957 3.713093 3.754515 1.401259 2.606480 2.864409 5.058240 5.090569 0.000000 5.612604 4.525307 6.772398 2.381175 2.378206 1.486119 4.274396 2.805003 2.394602 4.722069 3.838979 5.464247 2.448366 1.414616 6.115104 0.000000 4.549182 5.242755 5.704769 2.772610 3.649393 2.495352 3.888245 2.433929 2.798557 4.739428 4.283271 4.810725 1.414730 2.476323 6.118853 1.412544 0.000000 3.928041 5.217100 2.998708 8.887417 8.854402 8.195392 2.451638 3.910253 4.751856 2.784750 4.276803 1.430500 4.817026 6.129840 2.447261 6.709900 6.177952 0.000000 5.085731 4.517905 4.386901 9.298344 8.914569 8.444239 2.852030 4.315674 4.754712 2.418795 3.858111 2.477613 5.487223 6.145017 1.416626 6.988260 6.730657 1.409510 0.000000 1.921062 6.198417 1.226021 7.649981 8.222862 7.278571 2.594118 3.340503 4.686260 3.858646 4.988007 1.487455 3.495950 5.816840 4.343876 5.864652 4.891458 2.454771 3.778089 0.000000 2.708319 5.795138 3.619606 4.822001 5.779288 4.661454 2.998516 2.190753 3.456793 4.312890 4.582577 3.304617 1.091389 3.967039 5.482251 3.431127 2.167187 4.726135 5.642170 2.914419 0.000000 6.823306 2.990361 7.825436 4.002964 2.455857 2.722444 4.553131 3.479995 2.185675 4.302624 2.917517 5.955599 3.969122 1.093294 5.521078 2.189899 3.466172 6.890433 6.717595 6.815534 5.060173 0.000000 6.448122 2.922559 6.244781 9.032466 8.120339 7.965204 3.470467 4.526132 4.262877 2.166495 2.874572 3.958581 5.917512 5.479033 1.094580 6.654140 6.852360 3.450189 2.199420 5.437982 6.445006 5.707533 0.000000 4.898278 6.325630 6.100324 2.412629 3.958933 2.678388 4.825658 3.435067 3.891167 5.780940 5.376166 5.587102 2.190291 3.450364 7.143253 2.163516 1.093278 6.993187 7.665409 5.417908 2.512093 4.347088 7.913160 0.000000 4.133950 6.305552 2.747636 9.719955 9.834817 9.109713 3.436293 4.829881 5.784053 3.879589 5.370078 2.178060 5.568037 7.143628 3.439375 7.626903 6.967693 1.094857 2.173697 2.602082 5.292965 7.943226 4.359308 7.693510 0.000000 5.964106 5.265709 5.067672 10.379912 9.932612 9.505359 3.945911 5.407599 5.789681 3.418256 4.777207 3.461622 6.575734 7.168423 2.185729 8.058917 7.822976 2.168680 1.094088 4.622157 6.695976 7.678621 2.548245 8.755301 2.494626 0.000000 C14H6ClNO4 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 0 281.60709999999983 AuxInfo=1/0/N:19,15,18,17,13,14,16,8,10,12,9,7,11,20,1,6,2,3,4,5/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:26ClO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;;s7;s8;s7;s2s9s10;s7;s8;s9;s10;s6s14;s13s16;s12;s15s18;s1s3s12;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4859869 0.2099781 0.1536209 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= 9316 NPrTT= 48642 LenC2= 8072 LenP2D= 26617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.17D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 213 213 213 213 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1351.08500162308 -1350.04521310840 1.039788514676 -1348.99371550515 1.051497603251 -1349.18701123977 -0.193295734622 -1351.35167694113 -2.164665701361 -1351.39367404011 -0.041997098971 -1351.51138815792 -0.117714117820 -1351.50222196990 0.009166188024 -1351.51272404577 -0.010502075866 -1351.54001985590 -0.027295810132 -1351.54012461508 -0.000104759183 -1351.54017226007 -0.000047644994 -1351.54017621670 -0.000003956627 -1351.54023050528 -0.000054288577 -1351.54021861768 0.000011887602 -1351.54023178236 -0.000013164683 -1351.54023214657 -0.000000364205 -1351.54023225267 -0.000000106109 -1351.54023238682 -0.000000134142 -1351.54023240411 -0.000000017292 -1351.54023240468 -0.000000000574 -1351.54023240478 -0.000000000101 -1351.54023240482 -0.000000000034 -1351.54023240 23 1.346224302873e+03 -6.198510116180e+03 1.988303366225e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063823. IVT= 166798 IEndB= 166798 NGot= 402653184 MDV= 106986182 LenX= 106986182 LenY= 106937341 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300905054. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.32D-14 1.23D-09 XBig12= 1.09D+03 1.99D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.32D-14 1.23D-09 XBig12= 7.41D+02 6.02D+00. 78 vectors produced by pass 2 Test12= 1.32D-14 1.23D-09 XBig12= 1.85D+00 1.21D-01. 78 vectors produced by pass 3 Test12= 1.32D-14 1.23D-09 XBig12= 2.87D-03 4.68D-03. 77 vectors produced by pass 4 Test12= 1.32D-14 1.23D-09 XBig12= 8.96D-07 8.10D-05. 26 vectors produced by pass 5 Test12= 1.32D-14 1.23D-09 XBig12= 1.14D-10 1.11D-06. 3 vectors produced by pass 6 Test12= 1.32D-14 1.23D-09 XBig12= 2.34D-14 1.84D-08. 1 vectors produced by pass 7 Test12= 1.32D-14 1.23D-09 XBig12= 1.82D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 419 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.490 19.335 217.787 -12.562 9.105 84.498 626.866 21.394 572.898 -55.989 48.533 168.991 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1837.900S 2018-03-14T17:08:18.000+01:00 -100.72174 -18.84079 -18.81479 -18.81458 -18.79847 -14.22571 -10.08192 -10.02801 -9.99936 -9.98883 -9.98386 -9.97810 -9.96921 -9.96502 -9.96475 -9.96286 -9.96192 -9.96162 -9.96034 -9.96014 -9.20040 -7.02483 -7.01423 -7.01219 -1.12446 -1.04514 -0.99026 -0.96946 -0.86630 -0.83645 -0.79474 -0.78411 -0.75182 -0.74024 -0.72856 -0.67049 -0.65472 -0.62859 -0.59758 -0.57287 -0.56202 -0.51789 -0.50717 -0.49934 -0.48835 -0.48363 -0.46498 -0.46335 -0.45313 -0.44679 -0.44189 -0.43980 -0.43154 -0.42489 -0.41321 -0.40258 -0.39402 -0.37413 -0.37032 -0.36741 -0.36436 -0.35618 -0.31385 -0.30083 -0.29719 -0.29081 -0.28511 -0.27748 -0.27579 -0.27096 -0.25700 -0.25265 -0.24348 -0.16582 -0.14972 -0.13650 -0.09711 -0.08596 -0.05456 -0.04662 -0.02068 0.04006 0.06367 0.06820 0.08070 0.08514 0.09376 0.10183 0.10293 0.11838 0.12627 0.13724 0.14656 0.15399 0.15903 0.16837 0.17997 0.18467 0.19894 0.20607 0.21532 0.22028 0.22435 0.23433 0.24007 0.24610 0.25187 0.26727 0.27451 0.27804 0.28709 0.28832 0.30082 0.30461 0.31494 0.31901 0.32497 0.32573 0.33695 0.33761 0.34292 0.34449 0.35620 0.36973 0.37354 0.37604 0.38850 0.39330 0.39625 0.40673 0.41829 0.42837 0.43904 0.46159 0.46482 0.47099 0.48942 0.49175 0.50501 0.51135 0.51691 0.52974 0.54424 0.55082 0.56007 0.56503 0.58141 0.58908 0.59745 0.59992 0.62971 0.63189 0.66141 0.66344 0.66868 0.69111 0.70608 0.72468 0.73674 0.73928 0.74818 0.75836 0.76565 0.78245 0.79443 0.81276 0.82318 0.83603 0.87072 0.87755 0.89447 0.91362 0.92536 0.93748 0.95781 0.97140 1.02262 1.02848 1.04565 1.06221 1.09494 1.11891 1.13076 1.15887 1.17843 1.19560 1.21505 1.23388 1.31279 1.36927 1.40594 1.41494 1.53598 1.58750 1.67265 1.74641 5.87523 5.89768 5.91357 8.71584 22.18596 22.40266 22.45078 22.47585 22.53409 22.55160 22.56654 22.58658 22.64075 22.65594 22.68710 22.69532 22.74755 22.75839 31.33155 41.43473 41.44887 41.51447 41.54685 217.59952 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O O O O N C C C C C C C C C C C C C C H H H H H H -0.076828 -0.130678 -0.075302 -0.197959 -0.192215 0.022531 0.212083 0.307074 0.215671 0.220851 -0.305510 0.334725 -0.319820 -0.559156 -0.404841 0.412943 -0.392972 -0.345289 -0.217455 -0.225021 0.273061 0.332906 0.293210 0.296115 0.267488 0.254388 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O O O N C C C C C C C C C C C C C C -0.076828 -0.130678 -0.075302 -0.197959 -0.192215 0.022531 0.212083 0.307074 0.215671 0.220851 -0.305510 0.334725 -0.046759 -0.226250 -0.111630 0.412943 -0.096858 -0.077801 0.036933 -0.225021 0.00000 2.29487312e+00 4.86804632e-01 -2.25965039e-01 3.00489632e+02 1.93347507e+01 2.17787145e+02 -1.25620278e+01 9.10506127e+00 8.44983269e+01 -4.4928 -0.0018 -0.0017 -0.0016 3.4484 5.7457 43.1565 47.0482 56.0497 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.1463 47.0392 56.0437 62.5684 103.2936 137.6218 153.1073 163.4965 174.5745 226.6270 275.4197 282.3330 304.4735 321.3862 350.9351 410.7446 427.4485 448.9152 472.5261 493.9666 506.5365 548.5640 555.3350 580.0055 631.9563 646.8650 671.4097 680.7418 712.6967 734.5672 742.8913 776.4484 801.1511 811.2713 853.8490 865.9237 894.2951 951.1879 969.4946 972.3893 995.9988 998.9042 1002.1689 1060.5592 1080.3528 1122.7365 1166.3339 1178.5688 1204.7358 1217.3484 1221.1272 1248.2732 1272.2908 1363.4747 1382.8101 1393.7436 1427.0431 1442.7970 1455.4287 1476.9728 1581.4867 1595.3341 1602.6604 1613.7104 1642.2445 1723.1784 3150.2745 3160.0325 3176.7870 3177.2618 3178.9394 3193.4810 12.6206 14.8563 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