Gaussian 09 GINC-KIMIK2035 CBGUSER 000156262 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 227.62419999999992 0 1 AuxInfo=1/0/N:17,16,15,13,14,12,11,10,9,7,6,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:26ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s3;s2;s3;s1s4;s5s8;s6;s7s10;s4;s6;s5;s7;s12s13;s14s15;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29940.inp" -scrdir="/scratch/" chk=000156262.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000156262 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 13 13 14 14 15 15 16 17 8 3 4 6 5 7 8 12 9 14 10 13 11 15 9 18 11 19 20 16 21 16 22 17 23 17 24 25 26 1.736 1.417 1.4144 1.4144 1.4144 1.4144 1.4013 1.4027 1.4013 1.4025 1.4014 1.4025 1.4014 1.4024 1.3963 1.0894 1.3962 1.0882 1.0882 1.3938 1.0865 1.3939 1.0881 1.3939 1.0879 1.3939 1.0879 1.0863 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 4 2 2 5 2 2 8 3 3 9 2 2 10 3 3 11 1 1 4 5 5 8 6 6 11 7 7 10 4 4 16 6 6 16 5 5 17 7 7 17 12 12 13 14 14 15 2 2 2 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 4 6 6 5 7 7 8 12 12 9 14 14 10 13 13 11 15 15 4 9 9 8 18 18 11 19 19 10 20 20 16 21 21 16 22 22 17 23 23 17 24 24 13 25 25 15 26 26 119.9824 119.9866 120.031 119.9866 119.9852 120.0281 119.2306 119.2996 121.4698 119.2331 119.3011 121.4658 119.2303 119.3011 121.4686 119.2249 119.3042 121.4709 123.0634 116.1472 120.7894 120.7778 119.3967 119.8255 120.7836 120.5333 118.6831 120.7894 120.5233 118.6874 120.5807 122.2693 117.15 120.5864 120.6053 118.8084 120.5864 120.6234 118.7903 120.5819 120.6013 118.8168 120.2013 119.9271 119.8716 120.1984 119.9049 119.8967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 D72 D73 D74 D75 D76 4 4 6 6 3 3 6 6 3 3 4 4 2 2 7 7 2 2 5 5 2 2 12 12 2 2 8 8 3 3 14 14 3 3 9 9 2 2 13 13 2 2 10 10 3 3 15 15 3 3 11 11 1 1 4 4 6 6 19 19 4 4 21 21 6 6 22 22 5 5 23 23 7 7 24 24 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 14 14 14 14 10 10 10 10 13 13 13 13 11 11 11 11 15 15 15 15 9 9 9 9 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 5 7 5 7 8 12 8 12 10 13 10 13 9 14 9 14 11 15 11 15 1 9 1 9 16 21 16 21 8 18 8 18 17 23 17 23 11 19 11 19 16 22 16 22 10 20 10 20 17 24 17 24 5 18 5 18 7 20 7 20 13 25 13 25 12 25 12 25 15 26 15 26 14 26 14 26 -0.0047 179.9953 180.0 0.0 0.0046 -179.9999 179.9999 -0.0046 0.0 180.0 -179.9953 0.0047 0.0047 180.0 -179.9953 0.0 0.0047 180.0 -179.9953 0.0 179.9796 -0.0046 -0.0158 180.0 -0.0001 -179.9954 179.9952 0.0 -0.0047 -179.9939 -179.9999 0.0108 0.0 180.0 179.9952 -0.0048 -0.0048 -179.9939 179.9952 0.0061 0.0 179.9939 180.0 -0.0061 -0.0095 -179.9999 179.9953 0.0049 0.0 180.0 179.9952 -0.0048 -179.9805 0.0086 0.0048 179.9939 0.0096 -179.9998 179.999 -0.0105 0.0048 179.994 -179.9997 -0.0106 -0.0048 -179.9939 -179.9987 0.0121 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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= 7750 NPrTT= 39723 LenC2= 7129 LenP2D= 24447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.57D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01904 0.01926 0.01962 0.01994 0.02000 0.02006 0.02014 0.02052 0.02052 0.02086 0.02093 0.02094 0.02095 0.02105 0.02105 0.02112 0.02113 0.02116 0.02116 0.02141 0.02143 0.02170 0.02170 0.13433 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16113 0.18578 0.22094 0.22215 0.22553 0.23394 0.23606 0.24082 0.24687 0.24915 0.25032 0.25413 0.27974 0.33651 0.34889 0.35026 0.35032 0.35042 0.35052 0.35077 0.35239 0.35243 0.35272 0.36971 0.38940 0.40892 0.41538 0.42924 0.43152 0.43735 0.44395 0.44639 0.45039 0.45204 0.45280 0.45476 0.45808 0.45832 0.46442 0.46462 0.49553 RFO step: Lambda=-5.51937062D-06. 1 2 0.00045456 0.00000043 0.00000033 0.00000024 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 A46 A47 A48 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 D69 D70 D71 D72 D73 D74 D75 D76 3.45399 2.71613 2.73537 2.72968 2.72524 2.72722 2.74017 2.68299 2.73273 2.68567 2.73746 2.68441 2.73579 2.68611 2.60437 2.06848 2.61196 2.07197 2.07175 2.66601 2.06706 2.66400 2.07155 2.66648 2.07105 2.66658 2.07153 2.06987 2.06999 2.10926 2.09015 2.08378 2.09473 2.10036 2.08809 2.03829 2.08376 2.16113 2.07491 2.08462 2.12366 2.07291 2.08391 2.12636 2.07168 2.08025 2.13125 2.07069 2.06273 2.14977 2.09941 2.08063 2.10314 2.11829 2.06215 2.10274 2.11298 2.06671 2.10350 2.10331 2.07911 2.10077 2.10422 2.08032 2.09865 2.10249 2.08270 2.09800 2.10629 2.07992 2.09698 2.10739 2.08518 2.09062 2.10464 2.08844 2.09011 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14158 3.14159 -0.00001 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14158 0.00001 -0.00001 -3.14158 0.00001 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -3.14158 0.00002 -0.00001 3.14158 0.00000 -3.14158 -3.14159 0.00001 0.00000 3.14159 -3.14159 0.00001 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14158 0.00000 0.00085 -0.00008 -0.00007 -0.00036 -0.00029 -0.00030 -0.00093 -0.00030 0.00006 -0.00019 -0.00028 -0.00004 -0.00027 -0.00010 0.00017 -0.00014 0.00023 -0.00009 -0.00007 0.00001 -0.00003 -0.00003 -0.00005 0.00000 -0.00004 -0.00001 -0.00006 -0.00008 -0.00009 -0.00004 0.00002 0.00002 0.00007 -0.00009 0.00002 -0.00004 0.00010 -0.00006 -0.00004 0.00008 -0.00004 0.00015 -0.00003 -0.00012 0.00016 0.00002 -0.00018 0.00008 -0.00040 0.00032 -0.00028 0.00010 0.00018 -0.00014 0.00011 0.00003 -0.00009 0.00007 0.00001 -0.00007 0.00018 -0.00011 0.00003 0.00010 -0.00013 -0.00002 0.00010 -0.00008 0.00000 0.00008 -0.00008 -0.00005 0.00004 0.00002 -0.00010 0.00004 0.00006 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 0.00000 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 0.00261 -0.00005 -0.00004 -0.00028 -0.00033 -0.00027 0.00018 -0.00038 0.00054 -0.00029 0.00035 -0.00030 0.00034 -0.00028 -0.00073 -0.00015 -0.00048 0.00001 -0.00001 -0.00022 -0.00013 -0.00020 -0.00008 -0.00012 -0.00011 -0.00024 -0.00007 -0.00005 -0.00005 0.00031 -0.00002 -0.00029 0.00025 0.00004 -0.00029 -0.00104 0.00028 0.00077 -0.00014 0.00024 -0.00010 0.00004 0.00013 -0.00017 0.00000 0.00021 -0.00021 -0.00091 -0.00036 0.00126 -0.00064 -0.00019 0.00082 -0.00004 -0.00070 0.00074 -0.00002 -0.00070 0.00072 -0.00014 -0.00044 0.00057 0.00003 -0.00013 0.00011 -0.00004 -0.00013 0.00017 0.00000 -0.00012 0.00012 0.00000 -0.00003 0.00003 -0.00012 0.00009 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00171 -0.00021 -0.00018 -0.00072 -0.00043 -0.00057 -0.00220 -0.00046 0.00002 -0.00024 -0.00069 0.00015 -0.00064 -0.00001 0.00076 -0.00031 0.00083 -0.00024 -0.00018 0.00024 0.00005 0.00016 -0.00006 0.00016 -0.00002 0.00021 -0.00010 -0.00017 -0.00020 -0.00034 0.00010 0.00025 0.00025 -0.00049 0.00024 0.00018 0.00026 -0.00044 0.00004 0.00007 -0.00011 0.00056 -0.00027 -0.00028 0.00065 -0.00010 -0.00055 0.00065 -0.00138 0.00073 -0.00086 0.00044 0.00042 -0.00055 0.00086 -0.00031 -0.00027 0.00065 -0.00038 -0.00027 0.00123 -0.00096 0.00015 0.00069 -0.00084 -0.00003 0.00066 -0.00063 0.00006 0.00051 -0.00058 -0.00012 0.00014 -0.00002 -0.00024 0.00003 0.00020 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00432 -0.00025 -0.00022 -0.00101 -0.00076 -0.00084 -0.00202 -0.00084 0.00057 -0.00053 -0.00034 -0.00016 -0.00030 -0.00029 0.00003 -0.00045 0.00035 -0.00023 -0.00019 0.00002 -0.00008 -0.00004 -0.00014 0.00004 -0.00013 -0.00002 -0.00017 -0.00022 -0.00025 -0.00003 0.00008 -0.00005 0.00050 -0.00045 -0.00005 -0.00086 0.00054 0.00032 -0.00010 0.00031 -0.00021 0.00060 -0.00014 -0.00045 0.00065 0.00011 -0.00076 -0.00026 -0.00174 0.00200 -0.00150 0.00025 0.00125 -0.00059 0.00016 0.00043 -0.00029 -0.00005 0.00034 -0.00041 0.00079 -0.00038 0.00018 0.00056 -0.00074 -0.00007 0.00053 -0.00046 0.00006 0.00039 -0.00045 -0.00012 0.00011 0.00001 -0.00036 0.00012 0.00023 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 3.45831 2.71588 2.73515 2.72868 2.72448 2.72637 2.73815 2.68216 2.73329 2.68514 2.73713 2.68425 2.73549 2.68582 2.60441 2.06803 2.61231 2.07173 2.07156 2.66604 2.06698 2.66396 2.07141 2.66652 2.07092 2.66656 2.07137 2.06965 2.06974 2.10923 2.09023 2.08373 2.09523 2.09992 2.08804 2.03743 2.08430 2.16145 2.07480 2.08493 2.12345 2.07351 2.08377 2.12591 2.07233 2.08036 2.13049 2.07043 2.06099 2.15177 2.09791 2.08088 2.10439 2.11770 2.06231 2.10317 2.11268 2.06666 2.10384 2.10290 2.07990 2.10039 2.10439 2.08088 2.09791 2.10242 2.08323 2.09754 2.10635 2.08031 2.09653 2.10727 2.08529 2.09062 2.10428 2.08857 2.09034 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -3.14158 0.00000 0.00001 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 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 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 -0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000929 0.000141 0.003202 0.000455 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.281599e-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 R29 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 13 13 14 14 15 15 16 17 8 3 4 6 5 7 8 12 9 14 10 13 11 15 9 18 11 19 20 16 21 16 22 17 23 17 24 25 26 1.8278 1.4373 1.4475 1.4445 1.4421 1.4432 1.45 1.4198 1.4461 1.4212 1.4486 1.4205 1.4477 1.4214 1.3782 1.0946 1.3822 1.0964 1.0963 1.4108 1.0938 1.4097 1.0962 1.411 1.096 1.4111 1.0962 1.0953 1.0954 -DE/DX = 0.0008|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0009|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 4 2 2 5 2 2 8 3 3 9 2 2 10 3 3 11 1 1 4 5 5 8 6 6 11 7 7 10 4 4 16 6 6 16 5 5 17 7 7 17 12 12 13 14 14 15 2 2 2 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 4 6 6 5 7 7 8 12 12 9 14 14 10 13 13 11 15 15 4 9 9 8 18 18 11 19 19 10 20 20 16 21 21 16 22 22 17 23 23 17 24 24 13 25 25 15 26 26 120.8517 119.7567 119.3916 120.0194 120.342 119.6386 116.7856 119.3908 123.8237 118.8834 119.4397 121.677 118.7692 119.3993 121.8315 118.6984 119.1897 122.1119 118.6417 118.1856 123.1728 120.2872 119.2115 120.5013 121.369 118.1527 120.4783 121.0647 118.4135 120.5218 120.5109 119.124 120.3652 120.5629 119.1934 120.2438 120.4638 119.3297 120.2065 120.6814 119.1705 120.1481 120.7445 119.472 119.7835 120.5868 119.659 119.7542 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 D69 D70 D71 D72 D73 D74 D75 4 4 6 6 3 3 6 6 3 3 4 4 2 2 7 7 2 2 5 5 2 2 12 12 2 2 8 8 3 3 14 14 3 3 9 9 2 2 13 13 2 2 10 10 3 3 15 15 3 3 11 11 1 1 4 4 6 6 19 19 4 4 21 21 6 6 22 22 5 5 23 23 7 7 24 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 14 14 14 14 10 10 10 10 13 13 13 13 11 11 11 11 15 15 15 15 9 9 9 9 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 5 7 5 7 8 12 8 12 10 13 10 13 9 14 9 14 11 15 11 15 1 9 1 9 16 21 16 21 8 18 8 18 17 23 17 23 11 19 11 19 16 22 16 22 10 20 10 20 17 24 17 24 5 18 5 18 7 20 7 20 13 25 13 25 12 25 12 25 15 26 15 26 14 26 14 -0.0002 -179.9999 -180.0004 -0.0001 -0.0003 -180.0005 179.9999 -0.0003 0.0002 -180.0 180.0 -0.0002 0.0005 180.0003 180.0001 -0.0001 0.0 -180.0002 180.0004 0.0001 -180.0007 0.0007 -0.0006 180.0009 0.0004 179.9999 180.0003 -0.0002 -0.0001 180.0 180.0001 0.0002 -0.0001 180.0003 -180.0003 0.0001 -0.0002 179.9998 179.9999 0.0 0.0005 -179.9997 -179.9997 0.0002 0.0 -180.0003 180.0002 -0.0001 0.0 180.0003 -180.0002 0.0 180.0009 0.0009 -0.0005 -180.0006 0.0002 180.0005 -179.9999 0.0004 -0.0001 -180.0001 180.0004 0.0004 -0.0004 179.9997 179.9998 -0.0002 0.0002 180.0001 179.9999 -0.0003 -0.0002 180.0 -180.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 227.62419999999992 AuxInfo=1/0/N:17,16,15,13,14,12,11,10,9,7,6,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:26ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s3;s2;s3;s1s4;s5s8;s6;s7s10;s4;s6;s5;s7;s12s13;s14s15;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.058052 0.000000 4.540311 1.417023 0.000000 2.762597 1.414355 2.451828 0.000000 3.989486 2.451893 1.414369 2.830723 0.000000 5.212530 1.414369 2.451893 2.450129 3.743859 0.000000 5.954410 2.451925 1.414426 3.743854 2.450155 2.830819 0.000000 1.736035 2.428945 2.806792 1.401317 2.432292 3.723718 4.221217 0.000000 2.664591 2.806960 2.429003 2.432417 1.401335 4.221327 3.723797 1.396333 0.000000 6.461715 2.429030 2.806934 3.723797 4.221301 1.401406 2.432417 4.857930 5.054719 0.000000 6.770481 2.806863 2.429042 4.221217 3.723818 2.432317 1.401440 5.054565 4.858001 1.396211 0.000000 3.091527 2.430957 3.727671 1.402658 4.233314 2.808629 4.882876 2.446096 3.721992 4.209938 5.058865 0.000000 5.369226 2.430834 3.727560 2.808581 4.882722 1.402480 4.233232 4.209800 5.058885 2.446004 3.721720 2.416633 0.000000 5.103853 3.727560 2.430834 4.233135 1.402480 4.882722 2.808555 3.721712 2.445908 5.058836 4.209897 5.635660 6.131832 0.000000 6.732123 3.727578 2.430886 4.882709 2.808629 4.233191 1.402438 5.058780 4.209866 3.721770 2.446025 6.131979 5.635538 2.416704 0.000000 4.483106 2.804113 4.221136 2.428873 5.078005 2.428820 5.078044 3.717693 4.861218 3.717713 4.861065 1.393814 1.393851 6.444682 6.444693 0.000000 6.376288 4.221136 2.804113 5.077944 2.428820 5.078005 2.428803 4.861039 3.717623 4.861147 3.717776 6.444800 6.444682 1.393851 1.393936 7.025249 0.000000 2.771893 3.896377 3.415745 3.416065 2.156226 5.310746 4.602581 2.156331 1.089426 6.118274 5.828410 4.599725 6.120836 2.679580 4.846544 5.828602 4.068115 0.000000 7.374892 3.422142 3.894859 4.612832 5.309214 2.167371 3.406915 5.835983 6.121117 1.088157 2.142874 4.861908 2.698824 6.114985 4.586792 4.086964 5.818144 7.191775 0.000000 7.844187 3.894800 3.422117 5.309142 4.612790 3.406874 2.167303 6.120947 5.836002 2.142928 1.088167 6.115043 4.586819 4.861805 2.698708 5.818115 4.086927 6.757779 2.440840 0.000000 2.696696 3.433167 4.631145 2.185236 4.906597 3.894061 5.870596 2.728346 4.118743 5.295468 6.128689 1.086503 3.380421 6.293059 7.060433 2.122568 7.238917 4.815110 5.922829 7.191698 0.000000 6.419110 3.423979 4.616378 3.896421 5.859542 2.169012 4.884390 5.297705 6.124856 2.700439 4.091289 3.393786 1.088052 7.046022 6.269949 2.142033 7.219374 7.194171 2.495514 4.768813 4.258211 0.000000 5.187212 4.616463 3.423996 4.884483 2.169114 5.859581 3.896281 4.091565 2.700606 6.124768 5.297688 6.270276 7.046102 1.087944 3.393649 7.219521 2.141748 2.474123 7.188826 5.929877 6.792027 8.003880 0.000000 7.810479 4.616250 3.423903 5.859391 3.896365 4.884207 2.168845 6.124629 5.297667 4.091205 2.700351 7.046019 6.269812 3.393824 1.087947 7.219232 2.142114 5.914110 4.768644 2.495310 8.016112 6.765576 4.275998 0.000000 5.072998 3.890401 5.307424 3.411360 6.137919 3.410892 6.137730 4.595523 5.827750 4.594922 5.827112 2.152553 2.151996 7.514558 7.514384 1.086288 8.111537 6.744032 4.781153 6.731235 2.431687 2.459224 8.263501 8.262900 0.000000 7.255922 5.307462 3.890439 6.137793 3.411154 6.137830 3.411087 5.827393 4.595192 5.827444 4.595294 7.514632 7.514494 2.152381 2.152370 8.111575 1.086326 4.761054 6.731549 4.781508 8.283739 8.263214 2.459439 2.459830 9.197863 0.000000 0.6396158 0.4463186 0.2628818 -9.91714 -9.91619 -9.91573 -9.91303 -9.90862 -9.90821 -9.90803 -9.90783 -9.90740 -9.90724 -9.90659 -9.90654 -9.19076 -7.01606 -7.00274 -7.00211 -0.84367 -0.81468 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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 0.74381 1.22405 0.97449 1.00950 1.08931 0.91814 1.79544 1.79112 1.80226 0.22744 0.22778 0.22757 0.83531 0.78093 0.91498 0.77832 0.69349 0.95999 1.17422 0.81359 0.75112 0.45018 0.93279 0.93241 0.79089 -0.07070 -0.01925 0.21202 1.17422 0.81359 0.75016 0.45550 0.93333 0.93394 0.79105 -0.04220 -0.00058 0.21101 1.17423 0.81373 0.75630 0.35176 0.94719 0.91795 0.80092 -0.21656 -0.45057 0.19650 1.17425 0.81374 0.75921 0.37025 0.94228 0.93314 0.78224 -0.10142 -0.42760 0.20102 1.17426 0.81376 0.75947 0.37271 0.94467 0.93203 0.78081 -0.09223 -0.37579 0.19964 1.17426 0.81376 0.75957 0.37075 0.93946 0.93815 0.77904 -0.23411 -0.25001 0.20004 1.17433 0.81372 0.73577 0.76691 0.88798 0.87316 0.83914 0.24548 -0.02836 0.26581 1.17431 0.81390 0.74709 0.55258 0.91364 0.95026 0.77655 0.19684 0.19342 0.23249 1.17433 0.81394 0.74962 0.56701 0.93190 0.94293 0.75908 0.15523 0.16297 0.24786 1.17434 0.81394 0.74990 0.56938 0.94286 0.93282 0.75751 0.21642 0.10144 0.24754 1.17432 0.81397 0.75063 0.55288 0.93375 0.94530 0.75905 0.10060 0.18576 0.24497 1.17434 0.81396 0.75219 0.55036 0.92642 0.94772 0.75925 0.08911 0.21085 0.24683 1.17433 0.81396 0.75135 0.55236 0.92393 0.94820 0.76456 0.08587 0.21952 0.24922 1.17433 0.81397 0.75162 0.55028 0.93212 0.94037 0.76229 0.10938 0.18410 0.24873 1.17436 0.81409 0.75405 0.52659 0.94860 0.92885 0.75304 0.14067 -0.03738 0.24062 1.17436 0.81409 0.75370 0.52406 0.94834 0.92827 0.75429 0.14283 -0.03445 0.24118 0.51538 0.22301 0.51928 0.23690 0.51941 0.23725 0.51663 0.21834 0.51964 0.23337 0.51980 0.22960 0.51967 0.23385 0.52041 0.24377 0.52043 0.24429 1.0466 1.4723 0.0001 1.8063 -90.7955 -94.6435 -110.1219 -4.9730 0.0003 0.0003 7.7248 3.8768 -11.6016 -4.9730 0.0003 0.0003 53.0876 87.9984 -0.0062 30.9570 33.4008 -0.0035 12.9739 18.4664 0.0013 -0.0002 -2570.7049 -2189.3518 -122.3083 -174.8838 0.0195 -201.2888 0.0247 0.0123 0.0209 -808.8743 -555.1462 -441.0458 0.0050 0.0001 -41.2096 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 0 227.62419999999992 AuxInfo=1/0/N:17,16,15,13,14,12,11,10,9,7,6,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:26ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s3;s2;s3;s1s4;s5s8;s6;s7s10;s4;s6;s5;s7;s12s13;s14s15;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.154488 0.000000 4.666390 1.437314 0.000000 2.825620 1.447498 2.508976 0.000000 4.123578 2.493923 1.442137 2.901113 0.000000 5.321894 1.444487 2.492651 2.496820 3.812261 0.000000 6.109415 2.498870 1.443180 3.827698 2.494196 2.883289 0.000000 1.827775 2.467715 2.838683 1.450034 2.449657 3.796479 4.281790 0.000000 2.760383 2.859804 2.487095 2.487746 1.446098 4.304286 3.807951 1.378175 0.000000 6.616000 2.489809 2.855124 3.813157 4.297189 1.448603 2.464023 4.956982 5.162260 0.000000 6.936369 2.864597 2.487011 4.311918 3.807692 2.468487 1.447717 5.145124 4.973936 1.382190 0.000000 3.145241 2.475517 3.795774 1.419779 4.320630 2.853274 4.974286 2.531858 3.796016 4.301714 5.145962 0.000000 5.464619 2.473661 3.785389 2.852310 4.967578 1.420527 4.303775 4.300955 5.150388 2.507386 3.769444 2.451754 0.000000 5.259519 3.786739 2.472712 4.322239 1.421196 4.965350 2.854406 3.754366 2.503892 5.138285 4.301885 5.741615 6.231842 0.000000 6.900808 3.788272 2.470661 4.979631 2.849621 4.304580 1.421431 5.118891 4.295570 3.769399 2.510802 6.239002 5.724989 2.451233 0.000000 4.553103 2.846788 4.284060 2.457637 5.165428 2.457999 5.159016 3.810390 4.945159 3.793958 4.926486 1.410794 1.409727 6.549163 6.543292 0.000000 6.543283 4.282989 2.845682 5.174043 2.458505 5.157419 2.461421 4.908134 3.791308 4.925418 3.798251 6.554558 6.542107 1.411040 1.411093 7.129737 0.000000 2.875697 3.954396 3.476469 3.476967 2.198714 5.398879 4.688155 2.151475 1.094594 6.228916 5.948688 4.681672 6.218601 2.738422 4.933035 5.920406 4.143403 0.000000 7.509180 3.473833 3.951427 4.683642 5.393536 2.190758 3.461997 5.928392 6.227992 1.096438 2.156379 4.925331 2.725746 6.210869 4.663926 4.129816 5.907419 7.303321 0.000000 8.013693 3.960829 3.473031 5.408208 4.682446 3.465609 2.192774 6.210661 5.944535 2.156744 1.096324 6.217245 4.661458 4.931371 2.735501 5.906073 4.140684 6.868247 2.495102 0.000000 2.675994 3.464536 4.677888 2.173468 4.959235 3.947112 5.947726 2.770516 4.143963 5.395551 6.214653 1.093841 3.442636 6.364061 7.147387 2.178765 7.320112 4.847003 6.002544 7.293390 0.000000 6.525605 3.465069 4.665944 3.948519 5.939729 2.176849 4.937325 5.397094 6.219657 2.732988 4.109786 3.444197 1.096218 7.137832 6.342033 2.178478 7.303341 7.295784 2.491648 4.818244 4.347104 0.000000 5.322332 4.668870 3.464439 4.958926 2.178718 5.939682 3.950353 4.102321 2.731319 6.208690 5.397833 6.363596 7.141196 1.095954 3.443639 7.315240 2.179043 2.508057 7.288619 6.010890 6.844680 8.093962 0.000000 7.983428 4.671897 3.462490 5.953631 3.945823 4.942203 2.177404 6.189576 5.391777 4.114490 2.738551 7.146794 6.345120 3.443470 1.096209 7.306876 2.178677 6.012784 4.826626 2.504982 8.101530 6.819103 4.347476 0.000000 5.134759 3.942113 5.379386 3.445287 6.234333 3.447765 6.227118 4.697780 5.918082 4.677214 5.897485 2.170399 2.172801 7.628216 7.621668 1.095327 8.225061 6.842759 4.827824 6.826421 2.502659 2.505947 8.367993 8.358391 0.000000 7.431647 5.378382 3.941075 6.242534 3.447760 6.226024 3.450555 5.880250 4.673590 5.897273 4.681529 7.633509 7.620727 2.172695 2.173770 8.225129 1.095394 4.841512 6.829229 4.839401 8.372781 8.355103 2.504480 2.505275 9.320453 0.000000 0.6202214 0.4264909 0.2527139 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= 191 191 191 191 191 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 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= 7750 NPrTT= 39723 LenC2= 7113 LenP2D= 24237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.67D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1074.02709476619 -1074.09533535938 -0.068240593186 -1074.19085073563 -0.095515376253 -1073.79123323752 0.399617498114 -1074.22996231398 -0.438729076465 -1074.27215309096 -0.042190776976 -1074.27388324172 -0.001730150762 -1074.27400312323 -0.000119881508 -1074.27403281229 -0.000029689062 -1074.27403473326 -0.000001920972 -1074.27387259892 0.000162134340 -1074.27387286238 -0.000000263455 -1074.27387252534 0.000000337043 -1074.27387294690 -0.000000421567 -1074.27387296105 -0.000000014144 -1074.27387296151 -0.000000000464 -1074.27387296161 -0.000000000101 -1074.27387296162 -0.000000000007 -1074.27387296 18 1.071000009394e+03 -4.885859521379e+03 1.557430217794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.11748698e-01 5.79227802e-01 3.36261484e-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 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.030345171 -0.025221931 -0.000001451 0.011854122 -0.005612493 -0.000012374 -0.007943880 0.003851945 0.000000549 -0.024874431 0.005428466 0.000006431 0.011588134 0.001164026 -0.000015985 -0.016392747 0.000507579 -0.000003292 0.013133551 -0.006919209 0.000011897 0.054571952 -0.013482580 0.000005531 -0.029474827 -0.015012364 0.000010524 0.037698765 0.016658451 0.000020102 -0.023624464 0.033488430 -0.000018971 -0.015781270 0.000890495 0.000006349 -0.010015360 0.009265218 0.000009200 0.009641713 -0.009935104 0.000002086 0.013055556 0.003075357 -0.000001017 -0.005458459 0.003702410 -0.000015502 0.007828408 -0.002126360 0.000000562 0.000432850 -0.003612668 -0.000002686 -0.003834459 0.004297866 -0.000004211 0.005408898 0.001958722 0.000003208 0.000463998 -0.007936195 -0.000003086 0.001410011 0.006135216 -0.000004017 -0.001217091 -0.006065944 -0.000000689 0.001927410 0.005909798 0.000000386 -0.005849389 0.001292669 0.000006526 0.005796181 -0.001701799 -0.000000068 0.054571952 0.012383271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1074.29081355111 -1074.29087232285 -0.000058771740 -1074.29085405081 0.000018272043 -1074.29088076624 -0.000026715436 -1074.29088173979 -0.000000973541 -1074.29088188942 -0.000000149636 -1074.29088191368 -0.000000024254 -1074.29088191550 -0.000000001824 -1074.29088191573 -0.000000000231 -1074.29088191577 -0.000000000040 -1074.29088191577 0.000000000003 -1074.29088192 11 1.069793566526e+03 -4.841139655308e+03 1.535777635404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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-0.01731 -0.14237 -0.00824 0.00819 0.05362 -0.01742 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74383 1.22402 0.97472 1.00992 1.08879 0.92554 1.79348 1.79170 1.80238 0.22798 0.22817 0.22785 0.80555 0.78270 0.91305 0.78467 0.74770 0.97813 1.17431 0.81365 0.74717 0.51077 0.91748 0.91590 0.78117 -0.05539 -0.04427 0.22052 1.17429 0.81366 0.74653 0.50826 0.91925 0.91850 0.78327 -0.03456 -0.03123 0.21714 1.17432 0.81380 0.75265 0.42485 0.93336 0.89219 0.79108 -0.19712 -0.44036 0.20858 1.17434 0.81380 0.75483 0.43734 0.92492 0.91268 0.77500 -0.09570 -0.41832 0.21046 1.17434 0.81381 0.75515 0.44095 0.92839 0.91165 0.77009 -0.09288 -0.37590 0.20746 1.17434 0.81382 0.75534 0.43657 0.92460 0.91656 0.76907 -0.23222 -0.25118 0.20770 1.17448 0.81374 0.73654 0.77205 0.86680 0.83366 0.83174 0.18583 -0.03422 0.26180 1.17433 0.81395 0.74809 0.55190 0.90789 0.94439 0.77620 0.20275 0.17965 0.23455 1.17437 0.81397 0.75019 0.56768 0.92552 0.93122 0.75751 0.15407 0.15493 0.24954 1.17437 0.81397 0.75016 0.57060 0.94228 0.91545 0.75702 0.20369 0.10315 0.24957 1.17436 0.81400 0.75106 0.56424 0.92283 0.93860 0.75401 0.10117 0.18432 0.24438 1.17437 0.81400 0.75154 0.56759 0.91555 0.94139 0.75590 0.09185 0.20474 0.25063 1.17437 0.81400 0.75084 0.56857 0.91221 0.94191 0.76062 0.08653 0.21308 0.25240 1.17437 0.81400 0.75103 0.56634 0.92232 0.93224 0.75842 0.10598 0.18332 0.25261 1.17440 0.81412 0.75393 0.53634 0.94236 0.91705 0.75072 0.13559 -0.03473 0.24374 1.17440 0.81413 0.75360 0.53440 0.94120 0.91686 0.75145 0.13870 -0.02936 0.24421 0.51107 0.22846 0.51525 0.24631 0.51525 0.24624 0.51199 0.22307 0.51551 0.24036 0.51571 0.23663 0.51553 0.24149 0.51567 0.25407 0.51584 0.25439 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 C C C C C C C C C C C C C C C C H H H H H H H H H -0.050183 0.018703 -0.015107 0.646645 0.510657 0.466925 0.485401 -0.442422 -0.533705 -0.479010 -0.480262 -0.448977 -0.467559 -0.474522 -0.460630 -0.233539 -0.239582 0.260477 0.238433 0.238512 0.264946 0.244126 0.247655 0.242981 0.230262 0.229775 0.00000 5.32355683e-01 6.93108622e-01 1.49663489e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3531 1.7617 0.0000 2.2214 -90.6803 -94.9282 -111.1951 -6.1227 0.0001 0.0001 8.2543 4.0063 -12.2606 -6.1227 0.0001 0.0001 58.8713 94.9347 0.0003 35.9614 37.0455 0.0007 14.1509 19.3741 0.0006 0.0003 -2666.2243 -2282.2083 -124.5698 -196.0037 -0.0054 -234.3801 -0.0073 -0.0084 -0.0092 -843.5549 -579.3449 -460.0581 -0.0021 -0.0027 -46.9048 0 -1074.2908819 5.738E-9 3.311E-4 6.1368453,2.9785809,-9.1154262,-4.5520503,0.0000605,0.0000736 C01 [X(C16H9Cl1)] 0.5323557 0.6931086 0.000015 @ -0.000486510 -0.000709447 -0.000000558 -0.000092585 0.000313606 0.000000156 0.000197526 -0.000197741 0.000000334 -0.000004925 -0.000605015 -0.000000153 0.000138426 0.000468464 -0.000000621 0.000439713 -0.000330739 -0.000000713 -0.000466437 -0.000076187 0.000000262 0.000235354 0.002103160 0.000001800 0.000095499 -0.000761072 -0.000000282 -0.000615525 0.000105690 0.000000024 0.000542558 -0.000260458 0.000000192 0.000373389 -0.000344045 -0.000000738 0.000193870 0.000050003 0.000000384 -0.000344103 -0.000053502 -0.000000532 -0.000162426 0.000193403 0.000000131 -0.000171566 0.000083287 -0.000000005 0.000226873 -0.000033538 0.000000335 0.000002309 0.000142903 0.000000002 0.000062717 -0.000073328 0.000000117 -0.000072019 -0.000031158 -0.000000298 -0.000080371 0.000119134 0.000000238 -0.000094954 -0.000075180 0.000000090 0.000075720 0.000064832 0.000000143 0.000015360 -0.000098386 -0.000000221 0.000078824 -0.000008479 -0.000000085 -0.000086718 0.000013794 -0.000000001 227.62419999999992 AuxInfo=1/0/N:17,16,15,13,14,12,11,10,9,7,6,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:26ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s3;s2;s3;s1s4;s5s8;s6;s7s10;s4;s6;s5;s7;s12s13;s14s15;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000156262 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C16H9Cl)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 227.62419999999992 0 1 AuxInfo=1/0/N:17,16,15,13,14,12,11,10,9,7,6,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:26ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s3;s2;s3;s1s4;s5s8;s6;s7s10;s4;s6;s5;s7;s12s13;s14s15;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6658.inp" -scrdir="/scratch/" chk=000156262-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000156262 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002126 0.000326 0.004323 0.000781 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -7.417537e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1161.2775982152 196 456 196 61 61 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 0 227.62419999999992 AuxInfo=1/0/N:17,16,15,13,14,12,11,10,9,7,6,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:26ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s3;s2;s3;s1s4;s5s8;s6;s7s10;s4;s6;s5;s7;s12s13;s14s15;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.154487 0.000000 4.666390 1.437314 0.000000 2.825621 1.447497 2.508976 0.000000 4.123578 2.493923 1.442137 2.901113 0.000000 5.321894 1.444487 2.492650 2.496820 3.812261 0.000000 6.109415 2.498870 1.443180 3.827698 2.494195 2.883289 0.000000 1.827775 2.467714 2.838683 1.450035 2.449657 3.796479 4.281789 0.000000 2.760383 2.859804 2.487095 2.487746 1.446098 4.304286 3.807950 1.378175 0.000000 6.616000 2.489809 2.855124 3.813157 4.297189 1.448602 2.464023 4.956982 5.162260 0.000000 6.936369 2.864598 2.487011 4.311917 3.807692 2.468487 1.447717 5.145124 4.973936 1.382191 0.000000 3.145241 2.475516 3.795774 1.419779 4.320630 2.853274 4.974286 2.531858 3.796016 4.301714 5.145962 0.000000 5.464619 2.473661 3.785389 2.852309 4.967578 1.420527 4.303776 4.300955 5.150388 2.507386 3.769444 2.451754 0.000000 5.259518 3.786739 2.472712 4.322238 1.421196 4.965349 2.854405 3.754365 2.503892 5.138285 4.301885 5.741614 6.231841 0.000000 6.900807 3.788272 2.470661 4.979630 2.849621 4.304579 1.421430 5.118891 4.295570 3.769399 2.510801 6.239001 5.724988 2.451233 0.000000 4.553103 2.846788 4.284059 2.457637 5.165428 2.457999 5.159017 3.810391 4.945159 3.793958 4.926486 1.410794 1.409727 6.549162 6.543291 0.000000 6.543284 4.282990 2.845683 5.174042 2.458505 5.157419 2.461421 4.908134 3.791308 4.925419 3.798251 6.554559 6.542107 1.411040 1.411094 7.129737 0.000000 2.875697 3.954396 3.476469 3.476968 2.198714 5.398879 4.688154 2.151475 1.094594 6.228916 5.948688 4.681672 6.218601 2.738421 4.933035 5.920406 4.143403 0.000000 7.509179 3.473833 3.951427 4.683641 5.393537 2.190758 3.461998 5.928392 6.227993 1.096438 2.156379 4.925331 2.725746 6.210869 4.663926 4.129816 5.907420 7.303321 0.000000 8.013692 3.960829 3.473031 5.408207 4.682446 3.465609 2.192774 6.210661 5.944535 2.156744 1.096324 6.217244 4.661458 4.931371 2.735501 5.906073 4.140684 6.868247 2.495102 0.000000 2.675994 3.464535 4.677887 2.173468 4.959235 3.947112 5.947725 2.770516 4.143962 5.395550 6.214653 1.093841 3.442635 6.364060 7.147386 2.178764 7.320112 4.847003 6.002543 7.293389 0.000000 6.525604 3.465069 4.665944 3.948519 5.939730 2.176850 4.937326 5.397095 6.219657 2.732988 4.109786 3.444197 1.096219 7.137832 6.342033 2.178479 7.303342 7.295784 2.491648 4.818244 4.347103 0.000000 5.322331 4.668870 3.464439 4.958925 2.178717 5.939681 3.950353 4.102320 2.731319 6.208690 5.397833 6.363596 7.141195 1.095953 3.443639 7.315239 2.179042 2.508057 7.288619 6.010889 6.844680 8.093962 0.000000 7.983428 4.671898 3.462491 5.953631 3.945823 4.942203 2.177404 6.189576 5.391778 4.114491 2.738551 7.146794 6.345121 3.443471 1.096209 7.306876 2.178677 6.012784 4.826626 2.504982 8.101530 6.819104 4.347477 0.000000 5.134759 3.942113 5.379386 3.445287 6.234334 3.447766 6.227118 4.697781 5.918082 4.677213 5.897485 2.170399 2.172801 7.628215 7.621668 1.095327 8.225062 6.842759 4.827823 6.826421 2.502659 2.505947 8.367993 8.358391 0.000000 7.431647 5.378382 3.941076 6.242534 3.447760 6.226024 3.450555 5.880250 4.673590 5.897274 4.681529 7.633509 7.620727 2.172696 2.173771 8.225130 1.095394 4.841512 6.829230 4.839401 8.372781 8.355104 2.504480 2.505275 9.320454 0.000000 C16H9Cl 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 0 227.62419999999992 AuxInfo=1/0/N:17,16,15,13,14,12,11,10,9,7,6,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:26ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s3;s2;s3;s1s4;s5s8;s6;s7s10;s4;s6;s5;s7;s12s13;s14s15;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6202214 0.4264910 0.2527140 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= 7750 NPrTT= 39723 LenC2= 7113 LenP2D= 24237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.67D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1074.07870384697 -1074.13686877661 -0.058164929637 -1074.22772577969 -0.090857003074 -1073.84708766053 0.380638119158 -1074.24691301507 -0.399825354540 -1074.28921865588 -0.042305640815 -1074.29063101055 -0.001412354669 -1074.29073143679 -0.000100426236 -1074.29075057391 -0.000019137121 -1074.29075246189 -0.000001887980 -1074.29076470844 -0.000012246548 -1074.29076478891 -0.000000080476 -1074.29076462727 0.000000161639 -1074.29076486804 -0.000000240770 -1074.29076487940 -0.000000011353 -1074.29076487964 -0.000000000241 -1074.29076487969 -0.000000000056 -1074.29076487970 -0.000000000002 -1074.29076488 18 1.069794272690e+03 -4.841140975850e+03 1.535778340065e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 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= 19306 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200942. 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= 19306 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= 1.02D-14 1.23D-09 XBig12= 1.17D+03 2.57D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.02D-14 1.23D-09 XBig12= 2.07D+02 1.98D+00. 78 vectors produced by pass 2 Test12= 1.02D-14 1.23D-09 XBig12= 2.22D+00 1.64D-01. 78 vectors produced by pass 3 Test12= 1.02D-14 1.23D-09 XBig12= 1.30D-03 4.63D-03. 70 vectors produced by pass 4 Test12= 1.02D-14 1.23D-09 XBig12= 3.04D-07 4.63D-05. 16 vectors produced by pass 5 Test12= 1.02D-14 1.23D-09 XBig12= 3.78D-11 5.27D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.23D-09 XBig12= 7.48D-15 9.16D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 400 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.151 -30.397 240.631 0.001 0.000 66.480 677.125 -137.254 587.254 0.004 0.001 100.770 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1676.900S 2017-08-31T14:32:27.000+02:00 -100.70561 -9.97149 -9.93437 -9.93001 -9.93000 -9.92702 -9.92644 -9.92619 -9.92242 -9.91623 -9.91622 -9.91584 -9.91577 -9.91558 -9.91534 -9.91488 -9.91434 -9.18468 -7.01029 -6.99677 -6.99645 -0.82815 -0.79574 -0.78151 -0.74917 -0.73042 -0.70445 -0.67966 -0.67000 -0.65120 -0.57909 -0.57644 -0.57274 -0.55361 -0.49941 -0.48391 -0.47055 -0.46074 -0.44691 -0.42881 -0.40471 -0.40081 -0.39689 -0.38272 -0.38127 -0.36783 -0.36411 -0.35643 -0.33584 -0.33460 -0.33164 -0.32914 -0.30140 -0.29402 -0.28705 -0.27158 -0.27085 -0.25566 -0.23171 -0.21987 -0.18917 -0.09432 -0.06428 -0.04925 -0.02638 -0.01687 0.00431 0.04884 0.08262 0.09593 0.10504 0.10638 0.11409 0.12228 0.12666 0.13902 0.14522 0.15840 0.15906 0.17951 0.18818 0.20521 0.20674 0.20741 0.21530 0.21960 0.23861 0.24888 0.24966 0.25481 0.25775 0.27497 0.27933 0.29299 0.31127 0.31139 0.31277 0.31554 0.32295 0.32457 0.33337 0.34108 0.34388 0.35372 0.35591 0.36067 0.36990 0.37035 0.37266 0.37654 0.38378 0.39219 0.40275 0.40965 0.41227 0.41331 0.42810 0.43458 0.43656 0.44601 0.45491 0.46488 0.47654 0.49591 0.51121 0.52635 0.53667 0.53935 0.55262 0.56284 0.59359 0.61306 0.61522 0.62099 0.63399 0.65072 0.65195 0.65879 0.67043 0.68460 0.69220 0.70108 0.70397 0.74641 0.75959 0.83427 0.83946 0.85102 0.87647 0.92944 0.93250 0.94617 0.95646 0.97361 0.98907 0.99152 0.99766 1.01843 1.03247 1.03734 1.10926 1.11854 1.12592 1.17774 1.18903 1.19802 1.20704 1.21553 1.25762 1.27040 1.29016 1.35822 1.41531 1.42461 1.46106 5.87760 5.91536 5.93705 8.85028 22.22272 22.47302 22.49736 22.50627 22.59077 22.60546 22.61014 22.62040 22.67988 22.68769 22.69566 22.74967 22.76720 22.77073 22.77373 22.81174 217.75772 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 C C C C C C C C C C C C C C C C H H H H H H H H H -0.050136 0.018549 -0.015248 0.646674 0.510718 0.466992 0.485615 -0.442485 -0.533596 -0.478925 -0.480381 -0.448977 -0.467538 -0.474510 -0.460704 -0.233532 -0.239584 0.260437 0.238409 0.238512 0.264958 0.244118 0.247646 0.242994 0.230242 0.229753 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 C C C C C C C C C C C C C C C C -0.050136 0.018549 -0.015248 0.646674 0.510718 0.466992 0.485615 -0.442485 -0.273159 -0.240517 -0.241869 -0.184018 -0.223420 -0.226863 -0.217710 -0.003290 -0.009832 0.00000 7.82213294e-01 3.89931560e-01 1.50369499e-05 2.73151388e+02 -3.03965163e+01 2.40631445e+02 1.29901600e-03 4.29985032e-04 6.64804706e+01 -11.5517 0.0018 0.0024 0.0030 8.7677 9.2152 77.7899 117.4984 161.4581 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 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