Gaussian 09 GINC-KIMIK2080 CBGUSER 000295366 EM64L-G09RevD.01 22-Apr-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 235.60489999999987 0 1 AuxInfo=1/0/N:17,14,15,13,16,10,11,8,7,12,6,5,9,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:28ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s2s3s4;s6;s6;s1s7;s8;s10;s11;s12s13;s14s15;s3;s4;s7;s8;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19404.inp" -scrdir="/scratch/" chk=000295366.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 000295366 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 35 16 14 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 34.9688527 15.9949146 14.0030740 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 3 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 13 13 14 14 15 15 16 17 12 9 5 9 18 6 9 19 7 8 10 11 12 20 13 21 14 22 15 23 16 16 24 17 25 17 26 27 28 1.7302 1.2151 1.4287 1.4253 1.0214 1.4352 1.4171 1.0207 1.4127 1.4067 1.4113 1.404 1.3928 1.0872 1.3948 1.0965 1.3952 1.0862 1.396 1.0951 1.3947 1.3998 1.0918 1.3987 1.09 1.3984 1.0907 1.088 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 5 5 9 6 6 9 3 3 7 4 4 10 5 5 12 5 5 13 2 2 3 6 6 14 6 6 15 1 1 7 8 8 16 10 10 17 11 11 17 12 12 13 14 14 15 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 18 18 9 19 19 7 8 8 10 11 11 12 20 20 13 21 21 3 4 4 14 22 22 15 23 23 7 16 16 16 24 24 17 25 25 17 26 26 13 27 27 15 28 28 124.7812 115.5949 119.624 124.7395 115.47 119.7905 116.5366 123.0724 120.3911 116.5672 122.86 120.5728 117.9764 121.7288 120.2948 119.5854 120.4725 119.9422 123.2971 124.0344 112.6685 119.1902 121.1138 119.696 119.142 120.8051 120.0529 118.3589 118.8076 122.8334 121.1049 119.3828 119.5123 120.6099 119.4999 119.8903 120.797 119.2902 119.9128 118.1089 120.9586 120.9325 119.6882 120.1419 120.1699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 18 18 5 5 18 18 9 9 19 19 6 6 19 19 3 3 8 8 3 3 7 7 4 4 11 11 4 4 10 10 5 5 20 20 5 5 21 21 6 6 22 22 6 6 23 23 1 1 7 7 8 8 24 24 10 10 25 25 11 11 26 26 3 3 3 3 3 3 3 3 4 4 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 9 9 9 9 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 7 8 7 8 2 4 2 4 10 11 10 11 2 3 2 3 12 20 12 20 13 21 13 21 14 22 14 22 15 23 15 23 1 16 1 16 16 24 16 24 17 25 17 25 17 26 17 26 13 27 13 27 12 27 12 27 15 28 15 28 14 28 14 28 -179.9827 0.0196 0.0081 -179.9896 0.0116 179.9822 -179.979 -0.0083 179.9702 -0.033 -0.0169 179.98 -0.0091 -179.9795 179.9774 0.0071 -179.9967 0.0034 0.001 -179.9989 179.9968 -0.0036 -0.0008 179.9988 179.9959 -0.0043 -0.001 179.9988 -179.9959 0.0048 0.0008 -179.9985 179.9994 -0.0005 -0.0008 179.9994 0.0001 -179.9995 -179.9996 0.0008 0.0004 -179.9996 -179.9994 0.0007 -0.0001 179.9998 179.9992 -0.0009 179.9999 -0.0003 -0.0002 179.9996 0.0004 -179.9993 -180.0 0.0003 0.0003 -179.9997 -179.9997 0.0003 -0.0005 179.9995 179.9996 -0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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 28 28 28 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= 8256 NPrTT= 42005 LenC2= 6953 LenP2D= 22739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.52D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01226 0.01313 0.01336 0.01350 0.01357 0.01466 0.01762 0.01772 0.01981 0.01997 0.02048 0.02050 0.02077 0.02086 0.02108 0.02110 0.02111 0.02118 0.02120 0.02127 0.02132 0.02135 0.02150 0.02172 0.05284 0.13708 0.15631 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16024 0.16044 0.17782 0.21646 0.22002 0.22002 0.22823 0.23143 0.23249 0.23640 0.24859 0.25005 0.25007 0.28230 0.32731 0.33629 0.34492 0.34619 0.34748 0.34830 0.35060 0.35149 0.35220 0.35337 0.35684 0.39930 0.40982 0.41103 0.41472 0.41624 0.42463 0.43708 0.44073 0.44196 0.44398 0.45044 0.45454 0.45831 0.46036 0.46302 0.47500 0.49960 0.51475 0.86882 RFO step: Lambda=-6.59585138D-07. 1 2 3 0.00110915 0.00000117 0.00000000 0.00000036 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 3.45314 2.38921 2.68507 2.66561 1.93163 2.69358 2.65300 1.93203 2.69003 2.68674 2.68745 2.68430 2.65177 2.07088 2.66517 2.06039 2.66277 2.07593 2.66776 2.06143 2.65876 2.67262 2.06974 2.67262 2.07031 2.67088 2.07081 2.06511 2.06911 2.22660 2.00073 2.05586 2.23018 1.99481 2.05820 2.03600 2.15876 2.08843 2.04012 2.15575 2.08732 2.07892 2.11121 2.09306 2.08100 2.08320 2.11898 2.16107 2.16831 1.95380 2.10146 2.09323 2.08850 2.08086 2.08577 2.11656 2.06425 2.07934 2.13959 2.12915 2.07672 2.07731 2.09922 2.08502 2.09895 2.11889 2.07293 2.09137 2.04927 2.11173 2.12218 2.07862 2.10077 2.10380 -3.14143 0.00019 -0.00006 3.14156 0.00094 3.14039 -3.14043 -0.00098 3.14146 -0.00015 0.00009 -3.14152 -0.00090 -3.14033 3.14046 0.00102 -3.14156 0.00004 0.00001 -3.14158 3.14156 -0.00002 -0.00001 -3.14159 3.14157 -0.00003 -0.00001 3.14158 -3.14157 0.00001 0.00000 3.14159 -3.14159 -0.00001 0.00000 3.14158 0.00000 -3.14158 3.14158 0.00000 0.00001 -3.14159 -3.14158 0.00000 0.00000 3.14159 -3.14158 0.00001 3.14158 -0.00001 0.00000 -3.14159 0.00000 -3.14159 3.14159 -0.00001 -0.00001 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00002 -0.00017 -0.00011 -0.00002 -0.00001 0.00010 0.00013 -0.00002 -0.00003 -0.00004 0.00002 0.00005 0.00008 0.00005 0.00005 0.00003 0.00005 0.00003 0.00006 -0.00004 0.00009 0.00001 0.00000 0.00003 0.00002 0.00004 0.00001 0.00003 0.00002 -0.00020 0.00011 0.00009 0.00016 -0.00009 -0.00007 0.00011 -0.00016 0.00005 -0.00011 0.00013 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00016 0.00021 -0.00005 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00003 0.00004 -0.00007 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00006 -0.00006 0.00005 0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00007 0.00006 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00046 -0.00002 -0.00024 -0.00009 0.00000 -0.00010 0.00012 0.00000 -0.00001 -0.00007 0.00007 0.00004 0.00003 0.00011 0.00012 0.00002 -0.00002 0.00006 0.00010 -0.00004 0.00021 -0.00011 0.00000 0.00007 0.00001 -0.00001 0.00001 0.00007 0.00002 -0.00051 0.00036 0.00015 0.00022 -0.00002 -0.00020 0.00027 -0.00029 0.00002 -0.00004 0.00018 -0.00015 0.00032 -0.00021 -0.00011 -0.00017 0.00019 -0.00002 -0.00025 0.00032 -0.00008 0.00014 -0.00012 -0.00002 0.00004 0.00009 -0.00013 0.00025 0.00023 -0.00047 0.00007 -0.00003 -0.00004 -0.00002 0.00000 0.00001 0.00006 -0.00009 0.00003 0.00024 -0.00016 -0.00007 -0.00006 0.00002 0.00005 -0.00008 -0.00009 0.00010 0.00009 -0.00084 0.00107 -0.00102 0.00089 0.00007 0.00009 -0.00011 -0.00009 0.00084 -0.00108 0.00103 -0.00090 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 -0.00023 0.00009 0.00019 -0.00003 0.00021 0.00016 -0.00006 -0.00007 0.00002 -0.00002 0.00001 0.00016 0.00002 0.00000 0.00001 0.00008 0.00002 0.00003 -0.00002 0.00001 0.00007 0.00000 0.00002 0.00003 0.00008 0.00002 0.00003 0.00003 0.00007 -0.00010 0.00003 0.00014 -0.00019 0.00005 -0.00009 0.00003 0.00006 -0.00020 0.00009 0.00011 -0.00015 0.00014 0.00002 0.00011 -0.00004 -0.00008 -0.00002 0.00013 -0.00011 -0.00009 0.00012 -0.00003 -0.00002 0.00006 -0.00004 -0.00007 -0.00003 0.00010 -0.00013 0.00010 0.00003 0.00002 0.00000 -0.00001 -0.00005 0.00010 -0.00004 0.00001 0.00007 -0.00008 0.00004 0.00001 -0.00005 -0.00002 -0.00002 0.00000 -0.00001 -0.00007 0.00009 -0.00008 0.00008 0.00003 0.00003 0.00001 0.00001 0.00007 -0.00009 0.00009 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00024 -0.00015 0.00010 -0.00003 0.00011 0.00028 -0.00006 -0.00008 -0.00006 0.00005 0.00006 0.00019 0.00014 0.00012 0.00003 0.00007 0.00007 0.00013 -0.00006 0.00022 -0.00004 0.00001 0.00009 0.00004 0.00007 0.00003 0.00010 0.00005 -0.00045 0.00026 0.00018 0.00036 -0.00021 -0.00015 0.00018 -0.00026 0.00008 -0.00024 0.00028 -0.00004 0.00017 -0.00007 -0.00010 -0.00006 0.00015 -0.00010 -0.00027 0.00046 -0.00019 0.00005 0.00000 -0.00005 0.00002 0.00015 -0.00017 0.00017 0.00020 -0.00037 -0.00006 0.00007 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00024 -0.00010 -0.00015 -0.00003 0.00003 0.00000 -0.00009 -0.00011 0.00010 0.00008 -0.00091 0.00116 -0.00111 0.00097 0.00010 0.00012 -0.00010 -0.00009 0.00091 -0.00118 0.00112 -0.00096 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.45289 2.38897 2.68493 2.66572 1.93160 2.69369 2.65327 1.93197 2.68995 2.68668 2.68751 2.68435 2.65196 2.07102 2.66529 2.06042 2.66284 2.07600 2.66789 2.06138 2.65899 2.67258 2.06975 2.67271 2.07035 2.67095 2.07084 2.06521 2.06916 2.22615 2.00099 2.05604 2.23054 1.99460 2.05804 2.03618 2.15850 2.08851 2.03988 2.15602 2.08728 2.07909 2.11114 2.09296 2.08095 2.08336 2.11888 2.16080 2.16877 1.95362 2.10150 2.09323 2.08845 2.08088 2.08592 2.11639 2.06442 2.07954 2.13922 2.12909 2.07679 2.07730 2.09922 2.08502 2.09895 2.11890 2.07294 2.09135 2.04952 2.11163 2.12204 2.07859 2.10080 2.10380 -3.14152 0.00008 0.00004 -3.14155 0.00003 3.14155 -3.14153 -0.00001 3.14156 -0.00003 -0.00001 3.14158 0.00001 -3.14151 3.14158 0.00006 -3.14159 0.00001 0.00000 -3.14158 3.14159 -0.00001 -0.00001 3.14158 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14158 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 3.14158 -0.00001 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000053 0.004272 0.001109 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.467037e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 13 13 14 14 15 15 16 17 12 9 5 9 18 6 9 19 7 8 10 11 12 20 13 21 14 22 15 23 16 16 24 17 25 17 26 27 28 1.8273 1.2643 1.4209 1.4106 1.0222 1.4254 1.4039 1.0224 1.4235 1.4218 1.4221 1.4205 1.4033 1.0959 1.4103 1.0903 1.4091 1.0985 1.4117 1.0909 1.407 1.4143 1.0953 1.4143 1.0956 1.4134 1.0958 1.0928 1.0949 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 5 5 9 6 6 9 3 3 7 4 4 10 5 5 12 5 5 13 2 2 3 6 6 14 6 6 15 1 1 7 8 8 16 10 10 17 11 11 17 12 12 13 14 14 15 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 18 18 9 19 19 7 8 8 10 11 11 12 20 20 13 21 21 3 4 4 14 22 22 15 23 23 7 16 16 16 24 24 17 25 25 17 26 26 13 27 27 15 28 28 127.5747 114.6335 117.7919 127.78 114.294 117.926 116.6542 123.6876 119.6582 116.89 123.5151 119.5949 119.1134 120.9634 119.9233 119.2326 119.3587 121.4087 123.8203 124.235 111.9446 120.4045 119.9335 119.662 119.2243 119.5056 121.2701 118.2728 119.1376 122.5896 121.9915 118.9873 119.0212 120.2767 119.4626 120.2608 121.4036 118.7699 119.8265 117.4147 120.9931 121.5922 119.0961 120.365 120.5389 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 18 18 5 5 18 18 9 9 19 19 6 6 19 19 3 3 8 8 3 3 7 7 4 4 11 11 4 4 10 10 5 5 20 20 5 5 21 21 6 6 22 22 6 6 23 23 1 1 7 7 8 8 24 24 10 10 25 25 11 11 26 3 3 3 3 3 3 3 3 4 4 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 5 5 9 9 9 9 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 7 8 7 8 2 4 2 4 10 11 10 11 2 3 2 3 12 20 12 20 13 21 13 21 14 22 14 22 15 23 15 23 1 16 1 16 16 24 16 24 17 25 17 25 17 26 17 26 13 27 13 27 12 27 12 27 15 28 15 28 14 28 14 -179.9905 0.0107 -0.0032 -180.002 0.0538 179.9308 -179.9331 -0.0561 179.9922 -0.0088 0.0054 180.0044 -0.0514 -179.9278 179.935 0.0586 -179.9982 0.0022 0.0007 -179.999 179.9983 -0.0012 -0.0004 180.0001 179.9985 -0.0015 -0.0006 179.9995 180.0013 0.0007 0.0003 -180.0003 -179.9997 -0.0005 0.0 179.9992 0.0 -179.9995 -180.0005 0.0 0.0006 180.0001 -179.9995 0.0 0.0 179.9998 180.0006 0.0003 179.9993 -0.0007 0.0001 180.0002 0.0001 180.0001 179.9996 -0.0004 -0.0003 -180.0003 -179.9998 0.0002 0.0 180.0 -179.9998 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.60489999999987 AuxInfo=1/0/N:17,14,15,13,16,10,11,8,7,12,6,5,9,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:28ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s2s3s4;s6;s6;s1s7;s8;s10;s11;s12s13;s14s15;s3;s4;s7;s8;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.893912 0.000000 5.100269 2.325871 0.000000 7.429401 2.326412 2.365684 0.000000 3.993995 2.911636 1.428650 3.730889 0.000000 8.833020 2.920118 3.738303 1.435201 5.028905 0.000000 2.687450 4.305643 2.416598 4.764560 1.412650 6.154188 0.000000 4.507882 2.789988 2.492670 4.405503 1.406745 5.483831 2.446466 0.000000 6.448594 1.215139 1.425308 1.417080 2.528971 2.527017 3.765622 3.009377 0.000000 9.758309 4.312067 4.769130 2.421423 6.151580 1.411281 7.131640 6.768336 3.761446 0.000000 9.445498 2.797609 4.409450 2.493563 5.481036 1.404042 6.767663 5.584107 3.004572 2.445149 0.000000 1.730159 5.240623 3.688345 6.053789 2.404425 7.403098 1.392755 2.777722 4.928473 8.452457 7.882355 0.000000 3.988305 4.127450 3.751609 5.791354 2.421161 6.876477 2.810066 1.394834 4.402285 8.162530 6.923292 2.396700 0.000000 11.111923 5.270648 6.071180 3.705554 7.415309 2.420527 8.463766 7.902285 4.941253 1.395207 2.805894 9.758879 9.293519 0.000000 10.841460 4.138038 5.795695 3.751605 6.875290 2.414389 8.162805 6.926412 4.398281 2.801702 1.396034 9.275041 8.238803 2.418475 0.000000 2.695178 5.206316 4.240004 6.516336 2.812638 7.746131 2.447685 2.433605 5.219424 8.935760 7.984365 1.394652 1.399822 10.159513 9.343177 0.000000 11.609056 5.208282 6.508815 4.229553 7.733313 2.795834 8.923631 7.977803 5.204540 2.426968 2.429668 10.131998 9.334447 1.398668 1.398351 10.348108 0.000000 5.055560 3.220122 1.021372 2.511642 2.084464 3.946007 2.524384 3.371429 2.124593 4.719227 4.879105 3.911607 4.505556 6.092619 6.215659 4.742438 6.736190 0.000000 7.280172 3.219516 2.510515 1.020740 3.938454 2.088467 4.714439 4.875362 2.118331 2.528413 3.370795 6.080158 6.212774 3.920029 4.502790 6.746196 4.727980 2.224710 0.000000 2.823993 4.851837 2.646374 4.792171 2.189250 6.225385 1.087158 3.440975 4.071637 7.023031 7.037335 2.156223 3.897045 8.400095 8.411936 3.424928 9.021127 2.308206 4.509640 0.000000 5.604333 2.071792 2.753975 4.113020 2.178449 4.962950 3.442351 1.096478 2.708253 6.327417 4.824256 3.874179 2.162072 7.338661 6.105090 3.423528 7.251583 3.756986 4.783744 4.354488 0.000000 9.540510 4.845789 4.782863 2.638283 6.209365 2.180802 7.009668 7.025192 4.055332 1.086227 3.434096 8.379308 8.399825 2.151292 3.887882 9.021988 3.407313 4.500741 2.299659 6.737344 6.743472 0.000000 8.958290 2.083263 4.121089 2.756347 4.965014 2.178386 6.331384 4.828282 2.708639 3.441470 1.095088 7.320354 6.105022 3.900960 2.163181 7.260195 3.419956 4.791449 3.758220 6.759585 3.956253 4.346903 0.000000 4.852779 4.549548 4.639557 6.480322 3.408797 7.428430 3.901821 2.152164 5.064349 8.774313 7.279898 3.389116 1.091756 9.814548 8.520245 2.158034 9.709562 5.473863 7.014574 4.988793 2.477776 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|19 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0.53944 0.95311 0.92014 0.77104 0.04499 0.11963 0.23493 1.17439 0.81396 0.75691 0.58803 0.85559 0.90389 0.83568 -0.05867 -0.03296 0.24912 1.17439 0.81408 0.75670 0.52505 0.92238 0.94731 0.74715 -0.06864 0.13836 0.24232 1.17439 0.81414 0.75732 0.50031 0.92761 0.93535 0.75670 0.04314 0.04935 0.23929 1.17439 0.81408 0.75597 0.52650 0.92443 0.94523 0.74859 -0.03219 0.12825 0.24403 1.17433 0.81411 0.75051 0.50814 0.94984 0.89708 0.79315 0.17072 -0.03665 0.23470 1.17437 0.81417 0.75387 0.51356 0.94216 0.91428 0.77174 0.14691 -0.01909 0.24765 0.49875 0.20881 0.49899 0.21108 0.51571 0.23407 0.50223 0.18590 0.52066 0.25445 0.50393 0.18799 0.51678 0.24899 0.51892 0.25247 0.51829 0.25120 0.51442 0.22870 0.51941 0.24814 -1.6946 -2.6909 0.0001 3.1800 -108.0442 -91.5904 -112.6536 8.2270 0.0063 0.0091 -3.9482 12.5056 -8.5575 8.2270 0.0063 0.0091 -224.6771 23.5529 -0.0109 -47.1511 53.5807 0.0010 -31.8384 10.3756 0.0016 -0.0229 -9322.8096 -825.2119 -120.8148 404.7304 0.6987 196.5778 -0.1814 0.4690 -0.2754 -1602.8070 -1749.4359 -190.6959 0.0572 0.1769 43.8825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.60489999999987 AuxInfo=1/0/N:17,14,15,13,16,10,11,8,7,12,6,5,9,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:28ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s2s3s4;s6;s6;s1s7;s8;s10;s11;s12s13;s14s15;s3;s4;s7;s8;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.088273 0.000000 5.195014 2.360827 0.000000 7.461152 2.359367 2.332557 0.000000 4.112096 2.981695 1.420879 3.707578 0.000000 8.878331 2.989533 3.713895 1.425379 5.034940 0.000000 2.781618 4.382746 2.420737 4.721727 1.423500 6.125583 0.000000 4.637029 2.897096 2.506254 4.443799 1.421761 5.580915 2.459814 0.000000 6.554305 1.264316 1.410582 1.403905 2.540280 2.540575 3.773234 3.070333 0.000000 9.717222 4.388956 4.726478 2.426479 6.124813 1.422139 7.049465 6.842422 3.772507 0.000000 9.624839 2.907093 4.450622 2.507061 5.581139 1.420470 6.843468 5.785232 3.070686 2.456731 0.000000 1.827323 5.353981 3.709027 6.040150 2.437054 7.417734 1.403254 2.809777 4.967965 8.407526 8.018119 0.000000 4.101370 4.257761 3.771553 5.837267 2.443145 6.991247 2.814902 1.410345 4.475950 8.245545 7.162146 2.410828 0.000000 11.110429 5.385796 6.060073 3.729751 7.433276 2.456896 8.420207 8.037525 4.986583 1.409077 2.836864 9.761902 9.447804 0.000000 11.029462 4.269225 5.845314 3.774860 6.992839 2.443107 8.247856 7.163578 4.477643 2.812058 1.411716 9.429794 8.524392 2.437595 0.000000 2.796835 5.345196 4.273227 6.546577 2.854249 7.828740 2.464844 2.470378 5.291392 8.970619 8.195483 1.406957 1.414287 10.257523 9.591000 0.000000 11.718879 5.347219 6.541493 4.265367 7.818183 2.841881 8.959709 8.186637 5.281378 2.448512 2.463712 10.229746 9.580997 1.414292 1.413367 10.545331 0.000000 5.111519 3.245510 1.022177 2.444441 2.067484 3.864087 2.509089 3.377465 2.092644 4.605803 4.862816 3.908348 4.510559 6.001767 6.196097 4.754755 6.691169 0.000000 7.218367 3.244363 2.443672 1.022386 3.859478 2.067871 4.602226 4.858363 2.088216 2.511856 3.375906 5.988272 6.190594 3.918526 4.510920 6.699754 4.742301 2.112854 0.000000 2.891684 4.908928 2.645411 4.712262 2.198280 6.136993 1.095863 3.460068 4.054022 6.867742 7.048955 2.168927 3.910599 8.270923 8.418868 3.448319 8.971082 2.283394 4.357374 0.000000 5.727264 2.178051 2.754211 4.174610 2.174900 5.103326 3.444349 1.090310 2.776341 6.456979 5.067987 3.900058 2.186453 7.537497 6.394274 3.460944 7.520346 3.754538 4.796892 4.359318 0.000000 9.389918 4.899211 4.696683 2.634388 6.117062 2.188237 6.847875 7.030046 4.036140 1.098534 3.452860 8.242347 8.398541 2.173558 3.910585 8.964019 3.441102 4.340407 2.267665 6.500606 6.808981 0.000000 9.214876 2.190049 4.184502 2.755149 5.106388 2.175785 6.461193 5.070057 2.779555 3.443044 1.090864 7.518224 6.394705 3.927699 2.186701 7.530094 3.455744 4.804549 3.754690 6.829868 4.235890 4.351318 0.000000 4.964954 4.687498 4.663797 6.551217 3.432212 7.586228 3.910160 2.164678 5.153193 8.908375 7.568685 3.405201 1.095259 10.032492 8.872181 2.168583 10.025967 5.484908 7.018330 5.005852 2.509479 9.164552 6.694336 0.000000 11.809505 6.419786 6.890501 4.594792 8.292806 3.445408 9.185475 8.991520 5.922656 2.168949 3.932390 10.556168 10.398541 1.095562 3.435111 11.139545 2.182228 6.708839 4.596001 8.933366 8.548724 2.491581 5.023201 11.027990 0.000000 11.679668 4.695540 6.557025 4.664415 7.585182 3.431003 8.908375 7.566890 5.152346 3.907865 2.163997 10.009774 8.868831 3.432600 1.095823 10.031612 2.176948 7.022001 5.483623 9.182208 6.690921 5.006397 2.505525 9.089877 4.344789 0.000000 2.934444 6.360433 5.365682 7.637075 3.947036 8.909705 3.452381 3.463918 6.370008 10.061896 9.236491 2.181106 2.194030 11.343702 10.623193 1.092809 11.607523 5.824346 7.789365 4.344062 4.370557 10.054674 8.531971 2.518267 12.230843 11.023620 0.000000 12.813351 6.360813 7.633501 5.360153 8.899881 3.936800 10.052608 9.226775 6.360513 3.441704 3.454344 11.316729 10.612099 2.182814 2.183835 11.607153 1.094923 7.783507 5.815911 10.064372 8.520432 4.345690 4.360482 11.016024 2.519877 2.514770 12.662837 0.000000 1.5220120 0.1349583 0.1239662 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 42005 LenC2= 6910 LenP2D= 22553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.26D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1145.44805611501 -1145.35721407483 0.090842040179 -1145.68801218346 -0.330798108625 -1145.71652154808 -0.028509364625 -1145.79350805135 -0.076986503269 -1145.80442868286 -0.010920631511 -1145.80527250947 -0.000843826610 -1145.80537417248 -0.000101663008 -1145.80537993833 -0.000005765847 -1145.80549167361 -0.000111735283 -1145.80549135875 0.000000314863 -1145.80549189759 -0.000000538846 -1145.80549201950 -0.000000121908 -1145.80549204296 -0.000000023457 -1145.80549204412 -0.000000001162 -1145.80549204421 -0.000000000093 -1145.80549204422 -0.000000000010 -1145.80549204 17 1.141803801724e+03 -4.976307033180e+03 1.545627043637e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.66698647e-01 -1.05867390e+00 3.64448385e-05 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 17 8 7 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 0.035263709 -0.027864707 -0.000025338 -0.004000314 0.065104016 0.000034103 -0.003769561 0.006998329 0.000014928 0.001285984 0.008881641 0.000014381 -0.015220416 -0.012659074 0.000003502 0.019312552 -0.012614199 0.000002703 -0.004312828 0.004355964 0.000003776 -0.012556518 0.014335480 0.000013012 0.005352942 -0.073533493 -0.000076679 0.000963999 0.001473974 0.000002512 0.008107495 0.014834745 0.000015310 -0.016562354 0.011968774 0.000011120 0.004098435 0.006456777 0.000001490 -0.007608415 -0.008854972 -0.000007889 -0.004090879 0.006760649 0.000002169 0.005841811 0.008001729 0.000002415 -0.011054837 0.004095301 -0.000000433 -0.001329250 0.000253412 0.000002979 0.001269913 -0.000134070 0.000002144 -0.001076292 -0.005347137 -0.000001794 0.003447767 -0.004967458 -0.000004175 0.003255310 -0.006938541 -0.000003828 -0.002059195 -0.004486732 -0.000004667 0.000260779 0.002122515 0.000000928 -0.002748552 -0.002881773 -0.000002932 -0.000604043 0.003277881 0.000002374 0.003915788 0.000252249 -0.000001305 -0.005383030 0.001108718 -0.000000806 0.073533493 0.013188054 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1145.81674271026 -1145.81676694323 -0.000024232962 -1145.81676662373 0.000000319497 -1145.81676706101 -0.000000437279 -1145.81676706723 -0.000000006225 -1145.81676707285 -0.000000005619 -1145.81676707300 -0.000000000151 -1145.81676707300 0.000000000001 -1145.81676707302 -0.000000000020 -1145.81676707 9 1.141101393647e+03 -4.947199022409e+03 1.531399802593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 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 28 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 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|28 H 1S|2S 0.74383 1.22402 0.97457 1.01042 1.08712 0.93059 1.79154 1.79351 1.80252 0.22818 0.22804 0.22792 0.78057 0.80544 0.91400 0.75217 0.79082 0.98471 1.13250 0.85921 0.97057 0.86151 1.30749 1.01455 1.06800 0.44270 0.21765 0.40761 1.15909 0.83119 0.81754 0.75219 0.95974 0.97287 1.19703 0.15214 0.17167 0.49752 1.15909 0.83118 0.81797 0.75105 0.96360 0.97158 1.19432 0.16031 0.15750 0.49695 1.17441 0.81411 0.76849 0.29646 0.81796 0.94278 0.80352 -0.10121 -0.21988 0.19813 1.17441 0.81412 0.76758 0.30025 0.80473 0.95323 0.80723 -0.09769 -0.20009 0.19969 1.17429 0.81409 0.74324 0.54795 0.89630 0.92787 0.82017 0.05717 0.20285 0.25756 1.17434 0.81411 0.75134 0.55149 0.94982 0.90827 0.77269 0.06907 0.11822 0.23546 1.17446 0.81438 0.79041 0.12837 0.84409 0.86079 0.79208 0.13356 0.03292 0.14958 1.17434 0.81413 0.74668 0.54587 0.91765 0.91090 0.80010 0.11161 0.15421 0.27159 1.17435 0.81410 0.75209 0.54866 0.94101 0.91835 0.76742 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AuxInfo=1/0/N:17,14,15,13,16,10,11,8,7,12,6,5,9,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:28ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s2s3s4;s6;s6;s1s7;s8;s10;s11;s12s13;s14s15;s3;s4;s7;s8;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000295366 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H11ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.60489999999987 0 1 AuxInfo=1/0/N:17,14,15,13,16,10,11,8,7,12,6,5,9,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:28ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s2s3s4;s6;s6;s1s7;s8;s10;s11;s12s13;s14s15;s3;s4;s7;s8;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19932.inp" -scrdir="/scratch/" chk=000295366-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 000295366 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 35 16 14 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 34.9688527 15.9949146 14.0030740 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 3 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000298 0.000078 0.004485 0.001721 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.146042e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1128.8810991435 200 464 200 64 64 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.60489999999987 AuxInfo=1/0/N:17,14,15,13,16,10,11,8,7,12,6,5,9,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:28ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s2s3s4;s6;s6;s1s7;s8;s10;s11;s12s13;s14s15;s3;s4;s7;s8;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.088272 0.000000 5.195014 2.360827 0.000000 7.461152 2.359366 2.332558 0.000000 4.112096 2.981695 1.420879 3.707578 0.000000 8.878330 2.989532 3.713894 1.425378 5.034940 0.000000 2.781618 4.382746 2.420737 4.721727 1.423500 6.125582 0.000000 4.637028 2.897096 2.506254 4.443800 1.421761 5.580915 2.459813 0.000000 6.554305 1.264315 1.410582 1.403906 2.540280 2.540575 3.773234 3.070333 0.000000 9.717221 4.388955 4.726478 2.426479 6.124812 1.422139 7.049464 6.842421 3.772507 0.000000 9.624839 2.907093 4.450622 2.507060 5.581139 1.420470 6.843468 5.785232 3.070686 2.456731 0.000000 1.827322 5.353982 3.709028 6.040151 2.437054 7.417734 1.403254 2.809777 4.967965 8.407526 8.018119 0.000000 4.101369 4.257761 3.771553 5.837267 2.443145 6.991246 2.814902 1.410345 4.475949 8.245544 7.162145 2.410828 0.000000 11.110429 5.385796 6.060073 3.729751 7.433277 2.456896 8.420208 8.037525 4.986583 1.409078 2.836864 9.761903 9.447804 0.000000 11.029462 4.269225 5.845314 3.774860 6.992839 2.443107 8.247856 7.163579 4.477644 2.812059 1.411717 9.429794 8.524392 2.437595 0.000000 2.796835 5.345196 4.273227 6.546578 2.854249 7.828739 2.464844 2.470378 5.291392 8.970618 8.195483 1.406957 1.414287 10.257523 9.591000 0.000000 11.718879 5.347219 6.541493 4.265366 7.818184 2.841882 8.959710 8.186637 5.281379 2.448513 2.463712 10.229747 9.580997 1.414292 1.413366 10.545331 0.000000 5.111519 3.245509 1.022177 2.444442 2.067484 3.864087 2.509090 3.377464 2.092644 4.605802 4.862816 3.908348 4.510558 6.001767 6.196097 4.754755 6.691169 0.000000 7.218367 3.244362 2.443672 1.022386 3.859478 2.067870 4.602227 4.858363 2.088216 2.511855 3.375905 5.988273 6.190593 3.918526 4.510919 6.699754 4.742301 2.112854 0.000000 2.891684 4.908928 2.645411 4.712263 2.198280 6.136993 1.095864 3.460068 4.054022 6.867741 7.048955 2.168928 3.910599 8.270924 8.418869 3.448319 8.971082 2.283394 4.357374 0.000000 5.727263 2.178051 2.754211 4.174611 2.174900 5.103326 3.444349 1.090310 2.776341 6.456979 5.067987 3.900058 2.186452 7.537498 6.394275 3.460944 7.520346 3.754538 4.796893 4.359318 0.000000 9.389917 4.899210 4.696683 2.634387 6.117061 2.188236 6.847875 7.030046 4.036139 1.098533 3.452860 8.242347 8.398541 2.173558 3.910585 8.964019 3.441102 4.340407 2.267664 6.500606 6.808981 0.000000 9.214875 2.190048 4.184501 2.755149 5.106387 2.175786 6.461193 5.070057 2.779555 3.443044 1.090864 7.518224 6.394704 3.927700 2.186702 7.530093 3.455745 4.804549 3.754689 6.829868 4.235890 4.351318 0.000000 4.964954 4.687499 4.663797 6.551218 3.432212 7.586228 3.910159 2.164679 5.153194 8.908376 7.568685 3.405201 1.095259 10.032493 8.872182 2.168583 10.025968 5.484908 7.018331 5.005852 2.509480 9.164552 6.694336 0.000000 11.809504 6.419786 6.890501 4.594792 8.292806 3.445408 9.185475 8.991520 5.922656 2.168949 3.932391 10.556168 10.398541 1.095562 3.435111 11.139545 2.182228 6.708839 4.596000 8.933366 8.548724 2.491581 5.023201 11.027991 0.000000 11.679667 4.695540 6.557025 4.664414 7.585181 3.431003 8.908374 7.566890 5.152346 3.907866 2.163997 10.009775 8.868831 3.432600 1.095823 10.031612 2.176948 7.022000 5.483622 9.182208 6.690922 5.006396 2.505525 9.089877 4.344789 0.000000 2.934444 6.360434 5.365682 7.637076 3.947036 8.909705 3.452381 3.463918 6.370009 10.061896 9.236491 2.181106 2.194031 11.343703 10.623194 1.092809 11.607524 5.824346 7.789366 4.344063 4.370557 10.054674 8.531971 2.518266 12.230843 11.023620 0.000000 12.813351 6.360813 7.633501 5.360152 8.899881 3.936800 10.052608 9.226775 6.360513 3.441704 3.454344 11.316729 10.612098 2.182813 2.183834 11.607153 1.094923 7.783507 5.815911 10.064371 8.520433 4.345689 4.360483 11.016025 2.519877 2.514770 12.662837 0.000000 C13H11ClN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.60489999999987 AuxInfo=1/0/N:17,14,15,13,16,10,11,8,7,12,6,5,9,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:28ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s2s3s4;s6;s6;s1s7;s8;s10;s11;s12s13;s14s15;s3;s4;s7;s8;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5220124 0.1349583 0.1239662 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= 8256 NPrTT= 42005 LenC2= 6910 LenP2D= 22553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.26D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1145.47096153410 -1145.31050577678 0.160455757328 -1145.68772391643 -0.377218139659 -1145.75356185842 -0.065837941984 -1145.80426874151 -0.050706883092 -1145.81568441837 -0.011415676855 -1145.81650424904 -0.000819830678 -1145.81657480172 -0.000070552681 -1145.81658154802 -0.000006746295 -1145.81672902099 -0.000147472967 -1145.81672858573 0.000000435261 -1145.81672927663 -0.000000690906 -1145.81672930940 -0.000000032764 -1145.81672933798 -0.000000028586 -1145.81672934007 -0.000000002088 -1145.81672934017 -0.000000000098 -1145.81672934016 0.000000000004 -1145.81672934 17 1.141101872046e+03 -4.947200339152e+03 1.531400638623e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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=206083779. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.00D-14 1.15D-09 XBig12= 6.24D+02 1.83D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.00D-14 1.15D-09 XBig12= 1.15D+02 2.69D+00. 84 vectors produced by pass 2 Test12= 1.00D-14 1.15D-09 XBig12= 5.74D-01 7.47D-02. 84 vectors produced by pass 3 Test12= 1.00D-14 1.15D-09 XBig12= 3.30D-04 1.71D-03. 71 vectors produced by pass 4 Test12= 1.00D-14 1.15D-09 XBig12= 8.77D-08 3.61D-05. 14 vectors produced by pass 5 Test12= 1.00D-14 1.15D-09 XBig12= 8.59D-12 2.70D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.15D-09 XBig12= 1.56D-15 4.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 423 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.758 -0.743 170.288 0.013 0.020 63.407 492.064 6.196 377.982 0.026 0.071 91.437 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1340.600S 2018-04-22T22:35:48.000+02:00 -100.70479 -18.74996 -14.05937 -14.05671 -10.05142 -9.97408 -9.97270 -9.96380 -9.92719 -9.92024 -9.91833 -9.91629 -9.91395 -9.90933 -9.90932 -9.90637 -9.90308 -9.18383 -7.00957 -6.99585 -6.99556 -0.98161 -0.88981 -0.87020 -0.80984 -0.77654 -0.75886 -0.70420 -0.68252 -0.67943 -0.66850 -0.60918 -0.57610 -0.57254 -0.55365 -0.52996 -0.51374 -0.49818 -0.47948 -0.45438 -0.43978 -0.42108 -0.41602 -0.40298 -0.40098 -0.39238 -0.38948 -0.38185 -0.36853 -0.36412 -0.34098 -0.34079 -0.32653 -0.32301 -0.30887 -0.30854 -0.28050 -0.27154 -0.27144 -0.23113 -0.22854 -0.22838 -0.21388 -0.19569 -0.06017 -0.04994 -0.04245 -0.03174 -0.01968 0.00806 0.00816 0.06594 0.08660 0.09122 0.10037 0.10423 0.11934 0.12759 0.13336 0.13918 0.14358 0.14930 0.15278 0.16799 0.17761 0.19687 0.20186 0.21616 0.22571 0.23804 0.24224 0.25303 0.26922 0.27002 0.27084 0.28166 0.28564 0.29003 0.29552 0.29917 0.31390 0.32026 0.32646 0.33326 0.34014 0.34722 0.35237 0.35621 0.35721 0.37041 0.37672 0.37884 0.38747 0.39050 0.39377 0.39913 0.40296 0.40800 0.41366 0.41496 0.43302 0.43545 0.44515 0.46436 0.47017 0.47429 0.48184 0.49745 0.50634 0.54515 0.54711 0.56213 0.59311 0.59979 0.60115 0.61364 0.61611 0.62059 0.63100 0.65452 0.65835 0.67631 0.68997 0.69846 0.70479 0.76744 0.77475 0.78345 0.79085 0.81715 0.84227 0.88685 0.89725 0.90162 0.91355 0.92229 0.94829 0.96263 0.98120 1.00221 1.01540 1.01938 1.02048 1.07867 1.09712 1.09911 1.12026 1.14583 1.17397 1.19081 1.25976 1.28487 1.29047 1.36156 1.38247 1.45114 1.47867 1.50743 1.72401 5.87299 5.90560 5.90793 8.80524 22.25066 22.30714 22.39418 22.51748 22.54042 22.55006 22.55411 22.62771 22.63100 22.66816 22.67041 22.76014 22.76720 31.45689 31.51176 41.54343 217.70695 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O N 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 -0.069965 -0.281878 -0.510964 -0.503659 0.505310 0.476739 -0.441529 -0.344896 0.279606 -0.447078 -0.332216 -0.041482 -0.191061 -0.197039 -0.213943 -0.261606 -0.257053 0.293488 0.289533 0.244326 0.312116 0.213695 0.306026 0.232474 0.226619 0.226911 0.257623 0.229903 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 Cl O N N C C C C C C C C C C C C C -0.069965 -0.281878 -0.217476 -0.214125 0.505310 0.476739 -0.197203 -0.032781 0.279606 -0.233382 -0.026190 -0.041482 0.041413 0.029579 0.012968 -0.003983 -0.027150 0.00000 6.83939073e-01 -1.08260857e+00 -8.52414536e-04 3.09757990e+02 -7.42821162e-01 1.70287554e+02 1.27782402e-02 1.97190053e-02 6.34066998e+01 -6.7223 -6.4607 -1.3802 -0.0022 -0.0017 -0.0011 15.9487 31.7611 63.7446 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6376 31.6991 63.7380 70.1264 77.8254 155.4725 181.3627 216.0200 224.9303 230.2777 267.2161 346.7232 369.6031 406.9104 411.5488 431.4913 445.7497 513.8801 519.1296 567.9331 613.0831 618.2951 632.6089 674.0429 683.2265 695.4915 697.8603 765.8779 771.3586 787.8835 813.5945 838.5318 855.1099 889.0578 909.9011 914.1126 970.8645 977.4774 983.3773 990.8426 998.9534 1005.4250 1030.4169 1072.6578 1090.6629 1097.6469 1172.6094 1175.6517 1179.4198 1189.3774 1244.1523 1268.7784 1308.2962 1319.8276 1367.0399 1384.2229 1411.2823 1429.7320 1473.2148 1486.6996 1510.8907 1516.8505 1585.7770 1602.3768 1613.7044 1616.4263 1653.4721 3103.8715 3132.9897 3139.9999 3144.8116 3146.7262 3166.4911 3180.9436 3199.2930 3204.2722 3518.6977 3531.1051 4.5712 5.4940 6.7979 7.5385 4.6257 8.3487 5.4561 6.5514 2.6805 4.0005 7.2881 8.6279 6.0023 2.9290 8.2852 2.0970 1.9869 7.4717 2.6474 3.8479 6.4325 1.2548 6.8210 7.4581 2.3156 1.9956 10.6935 1.6895 7.1834 1.3060 6.2412 1.2731 1.6127 5.9253 1.3666 1.4231 1.3512 5.8784 6.1508 1.3095 1.3043 6.1474 2.1704 1.9705 1.5658 1.5698 1.0542 1.6091 1.4844 1.1119 1.9382 1.7626 1.6956 1.4887 3.9991 6.4707 3.5913 2.3898 2.6845 2.3985 2.1071 2.1483 5.0420 5.4245 6.4717 5.9021 3.9067 1.0890 1.0866 1.0922 1.0932 1.0890 1.0999 1.0956 1.0947 1.0950 1.0765 1.0756 0.0007 0.0033 0.0163 0.0218 0.0165 0.1189 0.1057 0.1801 0.0799 0.1250 0.3066 0.6111 0.4831 0.2857 0.8268 0.2300 0.2326 1.1625 0.4204 0.7313 1.4245 0.2826 1.6083 1.9964 0.6369 0.5687 3.0684 0.5839 2.5182 0.4777 2.4341 0.5274 0.6948 2.7594 0.6666 0.7006 0.7504 3.3092 3.5045 0.7575 0.7668 3.6613 1.3577 1.3358 1.0974 1.1144 0.8540 1.3104 1.2166 0.9267 1.7676 1.6718 1.7100 1.5278 4.4032 7.3048 4.2144 2.8782 3.4328 3.1235 2.8340 2.9123 7.4703 8.2062 9.9292 9.0859 6.2930 6.1812 6.2839 6.3448 6.3699 6.3535 6.4976 6.5316 6.6018 6.6243 7.8530 7.9018 0.8480 0.0544 0.3435 9.8326 1.5745 4.5949 0.9558 4.3581 0.0543 3.9093 4.8217 1.8446 6.5346 0.0083 5.8546 1.9223 7.5433 17.4121 28.4595 3.3841 1.1090 113.0763 0.5205 15.2840 23.3079 59.4071 14.0402 94.7611 0.7150 57.6151 28.9945 0.0011 49.8326 11.9269 2.1475 16.8279 0.1800 15.0270 2.5099 4.1409 3.5656 22.4129 0.8391 21.9893 16.0207 20.0713 1.3945 216.7471 135.8113 3.1482 154.6023 43.1782 49.0751 66.0355 117.4346 155.8247 23.7050 144.9544 406.6545 56.5409 759.9126 80.4149 183.1966 43.6804 176.6780 4.4907 106.1213 19.0019 0.2107 7.5724 29.3974 9.5349 27.1699 2.4859 8.8624 9.3921 7.2325 15.6041 17 8 7 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 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 -0.15 0.00 0.00 -0.05 0.00 0.00 -0.20 0.00 0.00 0.18 0.00 0.00 0.02 0.00 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