Gaussian 09 GINC-KIMIK2069 CBGUSER 000013079 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 243.04779999999988 0 1 AuxInfo=1/0/N:16,14,12,15,8,13,10,7,11,5,9,6,2,1,3,4/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/rA:26ClClNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s1s6;s6;s2s7;s8;s9;s10;s11s12;s13s14;s3;s4;s7;s8;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8391.inp" -scrdir="/scratch/" chk=000013079.chk nprocshared=4 mem=3GB #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 000013079 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 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 16 9 11 4 5 17 6 18 7 8 9 10 11 19 12 20 13 14 21 15 15 22 16 23 16 24 25 26 1.7274 1.721 1.3402 1.4105 1.0143 1.4043 1.0143 1.3948 1.3948 1.3993 1.3991 1.3948 1.0875 1.3948 1.0871 1.3949 1.3949 1.087 1.3948 1.3949 1.0862 1.3948 1.0871 1.3948 1.0861 1.0871 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 6 3 3 7 4 4 9 5 5 11 5 5 12 1 1 6 6 6 14 2 2 7 8 8 15 9 9 16 10 10 16 11 11 12 13 13 14 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 5 17 17 6 18 18 7 8 8 9 10 10 11 19 19 12 20 20 6 13 13 14 21 21 7 15 15 15 22 22 16 23 23 16 24 24 12 25 25 14 26 26 125.0552 117.4646 117.1633 125.2035 117.4421 117.0386 120.0384 119.9648 119.9968 121.631 118.9871 119.3819 120.0055 120.9257 119.0687 120.0015 120.7241 119.2744 121.2071 118.4935 120.2994 120.3151 121.7542 117.9306 120.0227 119.9823 119.995 119.9965 120.0012 120.0023 120.0095 120.9249 119.0656 119.9995 120.0295 119.971 120.0047 120.81 119.1852 119.9946 120.0187 119.9867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 17 17 4 4 17 17 3 3 18 18 3 3 8 8 3 3 7 7 4 4 10 10 4 4 9 9 5 5 19 19 5 5 20 20 1 1 6 6 6 6 21 21 2 2 7 7 8 8 22 22 9 9 23 23 10 10 24 24 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 6 18 6 18 7 8 7 8 9 10 9 10 11 19 11 19 12 20 12 20 1 13 1 13 14 21 14 21 2 15 2 15 15 22 15 22 16 23 16 23 16 24 16 24 12 25 12 25 11 25 11 25 14 26 14 26 13 26 13 26 -123.4595 63.2057 63.2091 -110.1257 3.1125 -176.8523 176.4621 -3.5027 -176.5032 3.4814 -3.1442 176.8404 -179.9642 0.158 0.0006 -179.8772 179.966 -0.0492 0.0012 179.986 0.0108 179.9826 -179.9737 -0.0019 -179.9851 0.1643 -0.0002 -179.8507 -179.9373 -0.0017 -0.0572 179.8783 -0.0017 179.9878 -179.9867 0.0028 179.9728 -0.0189 0.0002 -179.9915 0.0039 -179.9668 179.8601 -0.1106 179.9367 -0.0455 0.0012 -179.9811 0.0006 179.9831 -179.989 -0.0064 0.0035 179.989 179.9954 -0.0191 -0.0056 -179.9911 179.9651 -0.0204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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= 38590 LenC2= 6740 LenP2D= 21763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.60D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00708 0.01373 0.01621 0.01889 0.01957 0.02030 0.02109 0.02126 0.02135 0.02146 0.02150 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02159 0.02162 0.02228 0.02343 0.15293 0.15853 0.15997 0.15999 0.16000 0.16000 0.16004 0.16007 0.16020 0.16095 0.19485 0.21968 0.22007 0.22016 0.22434 0.22622 0.23486 0.24135 0.24994 0.25000 0.25049 0.25536 0.28185 0.33111 0.35109 0.35154 0.35163 0.35169 0.35223 0.35262 0.35278 0.35440 0.42142 0.42273 0.42301 0.42575 0.43908 0.44778 0.45250 0.45288 0.46150 0.46200 0.46369 0.46485 0.46495 0.46543 0.47078 0.52107 0.56534 RFO step: Lambda=-6.55479478D-08. 1 2 3 0.00145751 0.00000297 0.00000000 0.00000546 0.00000536 0.00000536 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 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 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 3.47740 3.45460 2.61681 2.66335 1.93226 2.65671 1.93349 2.68512 2.69095 2.68531 2.68822 2.65443 2.06426 2.66136 2.07245 2.65026 2.66364 2.06734 2.66033 2.67554 2.07003 2.67426 2.06767 2.67265 2.06984 2.06469 2.06748 2.14651 2.05444 2.08214 2.13478 2.07041 2.07646 2.11348 2.07871 2.09100 2.10264 2.13254 2.04799 2.06505 2.10173 2.11640 2.09240 2.09416 2.09662 2.06377 2.07877 2.14064 2.10387 2.06856 2.11069 2.05978 2.07100 2.15240 2.11671 2.08595 2.08053 2.08046 2.09011 2.11262 2.11093 2.07967 2.09258 2.04882 2.11307 2.12130 2.08248 2.09110 2.10960 -1.63953 1.56210 1.51624 -1.56531 0.03936 -3.09928 -3.11663 0.02792 -3.05791 0.08017 0.02343 -3.12167 -3.13755 0.00861 0.00107 -3.13595 3.13905 0.00038 0.00037 -3.13830 -0.00649 3.13729 3.13844 -0.00096 -3.13634 0.01771 0.00184 -3.12729 -3.14039 -0.00122 -0.00340 3.13577 -0.00177 -3.14067 3.13690 -0.00200 -3.14086 0.00187 -0.00148 3.14125 -0.00031 -3.13669 3.12851 -0.00786 3.13904 -0.00337 -0.00011 3.14066 0.00163 -3.13915 3.14054 -0.00024 0.00302 3.14144 -3.13972 -0.00130 -0.00217 -3.14055 3.13417 -0.00422 0.00002 0.00001 -0.00007 0.00004 0.00001 0.00004 0.00000 0.00001 -0.00005 -0.00004 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00003 0.00003 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00021 0.00033 0.00002 0.00002 0.00000 -0.00007 -0.00002 0.00004 -0.00012 -0.00019 0.00005 -0.00004 -0.00002 0.00002 0.00000 -0.00003 0.00001 -0.00001 -0.00008 0.00002 -0.00003 0.00001 -0.00005 -0.00001 -0.00002 -0.00001 0.00000 0.00008 -0.00013 -0.00002 0.00019 -0.00019 0.00002 -0.00007 0.00008 -0.00001 0.00013 -0.00005 -0.00008 -0.00009 0.00018 -0.00010 0.00009 -0.00001 -0.00008 -0.00005 -0.00014 0.00019 -0.00001 0.00032 -0.00030 -0.00006 -0.00007 0.00013 -0.00007 0.00001 0.00006 -0.00012 0.00019 -0.00007 0.00001 -0.00001 0.00000 -0.00005 0.00012 -0.00007 0.00001 0.00001 -0.00003 0.00166 0.00055 -0.00165 -0.00275 -0.00009 0.00010 0.00328 0.00346 0.00021 0.00009 0.00133 0.00121 0.00007 -0.00024 -0.00011 -0.00043 0.00005 0.00024 0.00023 0.00042 -0.00007 0.00001 0.00004 0.00012 -0.00001 -0.00013 -0.00012 -0.00024 0.00004 -0.00007 0.00036 0.00025 -0.00016 -0.00004 -0.00036 -0.00023 0.00001 0.00009 -0.00007 0.00000 0.00008 0.00009 0.00021 0.00021 0.00002 0.00002 0.00013 0.00014 -0.00001 -0.00002 -0.00014 -0.00014 0.00002 -0.00004 -0.00005 -0.00012 -0.00003 0.00003 -0.00003 0.00003 -0.00005 -0.00014 -0.00013 0.00008 0.00002 0.00014 -0.00001 0.00000 -0.00001 0.00005 0.00001 0.00001 0.00001 0.00003 0.00000 0.00003 0.00000 0.00000 0.00006 -0.00001 0.00002 -0.00001 0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 0.00013 -0.00011 0.00003 -0.00005 -0.00005 0.00002 -0.00005 0.00004 -0.00002 0.00000 0.00002 0.00003 -0.00006 0.00004 -0.00005 0.00007 -0.00002 0.00005 0.00001 -0.00006 0.00001 -0.00007 0.00006 0.00005 0.00002 -0.00006 0.00003 -0.00004 0.00001 0.00004 -0.00008 0.00004 -0.00001 0.00001 -0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00003 -0.00002 -0.00033 0.00096 -0.00182 -0.00053 -0.00003 -0.00005 0.00148 0.00146 0.00073 0.00077 -0.00056 -0.00052 0.00003 0.00008 0.00005 0.00010 -0.00002 0.00007 -0.00004 0.00005 -0.00007 0.00007 -0.00011 0.00003 0.00014 0.00011 0.00018 0.00015 -0.00013 -0.00006 -0.00017 -0.00010 0.00002 0.00008 -0.00006 0.00000 0.00005 0.00007 -0.00010 -0.00007 -0.00034 -0.00007 -0.00030 -0.00004 0.00011 0.00003 0.00004 -0.00004 -0.00002 0.00006 -0.00008 0.00000 -0.00005 0.00002 -0.00008 -0.00001 0.00027 0.00019 0.00000 -0.00007 0.00016 0.00019 -0.00012 0.00009 0.00002 0.00006 -0.00003 0.00004 -0.00014 -0.00014 0.00005 -0.00003 -0.00002 0.00005 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00011 0.00003 -0.00010 0.00024 -0.00023 -0.00002 -0.00005 0.00003 0.00002 0.00011 -0.00005 -0.00006 -0.00006 0.00012 -0.00006 0.00004 0.00006 -0.00010 0.00000 -0.00013 0.00013 0.00000 0.00025 -0.00024 -0.00002 -0.00005 0.00006 -0.00004 -0.00003 0.00007 -0.00008 0.00011 -0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00008 -0.00006 0.00000 0.00004 -0.00004 0.00134 0.00151 -0.00346 -0.00329 -0.00011 0.00005 0.00476 0.00492 0.00095 0.00086 0.00077 0.00068 0.00011 -0.00016 -0.00006 -0.00033 0.00003 0.00031 0.00019 0.00047 -0.00015 0.00008 -0.00007 0.00015 0.00014 -0.00002 0.00006 -0.00010 -0.00009 -0.00013 0.00019 0.00014 -0.00015 0.00004 -0.00042 -0.00024 0.00006 0.00016 -0.00017 -0.00007 -0.00025 0.00001 -0.00009 0.00017 0.00013 0.00005 0.00017 0.00010 -0.00003 0.00005 -0.00022 -0.00014 -0.00003 -0.00002 -0.00013 -0.00012 0.00024 0.00023 -0.00003 -0.00004 3.47756 3.45479 2.61669 2.66345 1.93228 2.65678 1.93346 2.68516 2.69081 2.68517 2.68827 2.65440 2.06425 2.66141 2.07245 2.65026 2.66365 2.06733 2.66031 2.67555 2.07001 2.67425 2.06764 2.67268 2.06983 2.06468 2.06748 2.14663 2.05447 2.08205 2.13502 2.07019 2.07644 2.11343 2.07874 2.09102 2.10275 2.13250 2.04793 2.06499 2.10185 2.11634 2.09244 2.09422 2.09652 2.06377 2.07864 2.14077 2.10386 2.06880 2.11045 2.05977 2.07096 2.15246 2.11667 2.08592 2.08060 2.08038 2.09022 2.11259 2.11093 2.07967 2.09257 2.04880 2.11315 2.12124 2.08249 2.09114 2.10955 -1.63820 1.56361 1.51278 -1.56860 0.03925 -3.09923 -3.11187 0.03284 -3.05697 0.08103 0.02420 -3.12099 -3.13744 0.00845 0.00102 -3.13628 3.13908 0.00069 0.00057 -3.13783 -0.00664 3.13737 3.13837 -0.00080 -3.13621 0.01769 0.00190 -3.12738 -3.14047 -0.00135 -0.00321 3.13591 -0.00192 -3.14063 3.13648 -0.00224 -3.14080 0.00203 -0.00165 3.14118 -0.00056 -3.13667 3.12842 -0.00769 3.13917 -0.00332 0.00006 3.14076 0.00160 -3.13910 3.14032 -0.00038 0.00299 3.14142 -3.13986 -0.00143 -0.00193 -3.14032 3.13414 -0.00426 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000013 0.004459 0.001457 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.014253e-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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 16 9 11 4 5 17 6 18 7 8 9 10 11 19 12 20 13 14 21 15 15 22 16 23 16 24 25 26 1.8402 1.8281 1.3848 1.4094 1.0225 1.4059 1.0232 1.4209 1.424 1.421 1.4225 1.4047 1.0924 1.4083 1.0967 1.4025 1.4095 1.094 1.4078 1.4158 1.0954 1.4152 1.0942 1.4143 1.0953 1.0926 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 3 3 6 3 3 7 4 4 9 5 5 11 5 5 12 1 1 6 6 6 14 2 2 7 8 8 15 9 9 16 10 10 16 11 11 12 13 13 14 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 5 17 17 6 18 18 7 8 8 9 10 10 11 19 19 12 20 20 6 13 13 14 21 21 7 15 15 15 22 22 16 23 23 16 24 24 12 25 25 14 26 26 122.9861 117.711 119.298 122.314 118.626 118.9724 121.0934 119.1012 119.8052 120.4726 122.1858 117.3413 118.3187 120.4201 121.2607 119.8856 119.9867 120.1274 118.2453 119.105 122.6495 120.5428 118.5196 120.9337 118.0168 118.6597 123.3234 121.2783 119.5161 119.2053 119.2013 119.7546 121.044 120.9472 119.1561 119.896 117.3887 121.0699 121.5414 119.3176 119.8112 120.8709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 17 17 4 4 17 17 3 3 18 18 3 3 8 8 3 3 7 7 4 4 10 10 4 4 9 9 5 5 19 19 5 5 20 20 1 1 6 6 6 6 21 21 2 2 7 7 8 8 22 22 9 9 23 23 10 10 24 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 6 18 6 18 7 8 7 8 9 10 9 10 11 19 11 19 12 20 12 20 1 13 1 13 14 21 14 21 2 15 2 15 15 22 15 22 16 23 16 23 16 24 16 24 12 25 12 25 11 25 11 25 14 26 14 26 13 26 13 -93.9384 89.502 86.8741 -89.6855 2.2554 -177.5755 -178.5695 1.5996 -175.2056 4.5933 1.3426 -178.8585 -179.7682 0.4934 0.0615 -179.6769 179.8546 0.0216 0.0215 -179.8115 -0.3721 179.7536 179.8195 -0.0547 -179.6993 1.0149 0.1056 -179.1803 -179.931 -0.07 -0.1949 179.6661 -0.1014 -179.9471 179.7313 -0.1144 -179.9581 0.107 -0.0849 179.9802 -0.0178 -179.7189 179.2507 -0.4504 179.8537 -0.193 -0.0065 179.9468 0.0932 -179.8598 179.9394 -0.0136 0.1732 179.9913 -179.8928 -0.0746 -0.1243 -179.9404 179.5746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 243.04779999999988 AuxInfo=1/0/N:16,14,12,15,8,13,10,7,11,5,9,6,2,1,3,4/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/rA:26ClClNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s1s6;s6;s2s7;s8;s9;s10;s11s12;s13s14;s3;s4;s7;s8;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.855936 0.000000 4.371694 5.131014 0.000000 3.043902 5.379315 1.340246 0.000000 5.278722 4.000265 1.410454 2.440727 0.000000 2.728899 6.306101 2.436885 1.404319 3.587745 0.000000 5.143298 2.703641 2.429922 2.881258 1.394821 3.967571 0.000000 6.617942 4.510738 2.429045 3.686213 1.394849 4.766741 2.415886 0.000000 1.727417 6.967069 3.700854 2.447720 4.787515 1.399309 4.919718 6.051745 0.000000 4.019547 6.912295 2.858740 2.415360 3.947243 1.399114 4.540508 4.871821 2.415923 0.000000 6.401030 1.721032 3.705481 4.275141 2.415972 5.334855 1.394826 2.789706 6.260138 5.814229 0.000000 7.636567 3.999920 3.704864 4.854196 2.415934 5.953211 2.789628 1.394810 7.183965 6.076454 2.415978 0.000000 2.688637 8.072664 4.859255 3.717982 5.963844 2.423506 6.117497 7.169430 1.394909 2.789550 7.423762 8.311991 0.000000 4.516819 8.025446 4.253137 3.696832 5.313054 2.423514 5.816940 6.205855 2.789775 1.394894 7.051849 7.375905 2.415834 0.000000 7.543482 2.703061 4.200089 5.089885 2.789636 6.189460 2.415808 2.415904 7.272639 6.477497 1.394780 1.394885 8.422822 7.746690 0.000000 3.992210 8.550017 5.080311 4.202569 6.182433 2.798500 6.499326 7.235077 2.416098 2.415952 7.770644 8.395699 1.394827 1.394814 8.631635 0.000000 4.931092 6.021361 1.014345 2.019687 2.079561 2.836852 3.325907 2.589143 4.130809 2.968510 4.491995 3.977378 5.173971 4.303412 4.749353 5.243916 0.000000 2.572219 5.252050 2.019429 1.014316 2.838892 2.072682 2.989225 4.120775 2.615806 3.315290 4.328120 5.174745 4.002371 4.490887 5.258631 4.762588 2.712171 0.000000 4.283415 2.836114 2.675331 2.580485 2.165033 3.519830 1.087519 3.407608 4.225268 4.312844 2.145282 3.877044 5.425190 5.493697 3.395014 5.966351 3.679524 2.505602 0.000000 7.020342 5.597737 2.670230 4.009437 2.162566 4.982757 3.405861 1.087070 6.324632 4.913793 3.876714 2.147113 7.372835 6.205173 3.396119 7.321983 2.394375 4.540840 4.314621 0.000000 4.904618 6.752674 2.562959 2.669089 3.500552 2.177081 4.308860 4.174359 3.414411 1.086955 5.481793 5.376662 3.875993 2.132503 5.934678 3.386573 2.490921 3.674563 4.344183 4.100493 0.000000 8.656448 4.857224 4.580551 5.806514 3.400263 6.878997 3.875821 2.154157 8.154142 6.890720 3.400291 1.086193 9.253547 8.162176 2.154237 9.257163 4.677835 6.159190 4.963227 2.469506 6.094639 0.000000 2.838715 8.737107 5.824990 4.608175 6.905120 3.414053 6.951152 8.155317 2.164727 3.876515 8.233068 9.272229 1.087067 3.394602 9.306458 2.144877 6.169018 4.723062 6.164174 8.393095 4.962766 10.239416 0.000000 5.602884 8.648434 4.900272 4.568010 5.874385 3.407137 6.465213 6.592628 3.875889 2.154468 7.618628 7.727007 3.399908 1.086113 8.185130 2.153775 4.827061 5.437651 6.260259 6.491322 2.447648 8.419497 4.288679 0.000000 8.517291 2.866284 5.287077 6.158575 3.876635 7.244243 3.406367 3.395498 8.298326 7.514549 2.163413 2.146227 9.435596 8.754272 1.087078 9.639469 5.817771 6.289178 4.297836 4.284023 6.955186 2.468130 10.300878 9.158465 0.000000 4.842883 9.500390 6.143258 5.288613 7.230386 3.884572 7.532811 8.249874 3.400406 3.400080 8.774328 9.397112 2.154260 2.153907 9.631662 1.086071 6.266227 5.834143 6.987305 8.306569 4.277620 10.237377 2.466299 2.480211 10.622147 0.000000 0.7259386 0.2012294 0.1771633 -9.95879 -9.95873 -9.95799 -9.91393 -9.91246 -9.90765 -9.90692 -9.90680 -9.90660 -9.90249 -9.90163 -9.19906 -9.18579 -7.02416 -7.01109 -7.01084 -7.01071 -6.99771 -6.99706 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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|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71796 -100.70461 -14.05554 -14.05514 -9.96292 -9.95879 -9.95873 -9.95799 -9.91393 -9.91246 -9.90765 -9.90692 -9.90680 -9.90660 -9.90249 -9.90163 -9.19906 -9.18579 -7.02416 -7.01109 -7.01084 -7.01071 -6.99771 -6.99706 -0.96044 -0.84492 -0.82834 -0.79748 -0.77401 -0.75089 -0.69133 -0.68199 -0.67371 -0.65320 -0.58537 -0.57328 -0.55586 -0.55069 -0.51329 -0.50237 -0.48729 -0.45083 -0.44371 -0.42336 -0.41594 -0.40739 -0.40693 -0.39302 -0.38983 -0.37416 -0.36530 -0.33400 -0.33261 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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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74381 1.22405 0.97435 1.00984 1.08567 0.92820 1.80280 1.78852 1.79770 0.22700 0.22805 0.22769 0.92723 0.74712 0.85984 0.94407 0.64878 0.85098 0.74381 1.22405 0.97431 1.00991 1.08734 0.92309 1.80238 1.78774 1.79894 0.22699 0.22801 0.22771 0.92285 0.73832 0.87420 0.93006 0.62782 0.88605 1.15894 0.83136 0.80553 0.72984 0.93957 0.99288 1.21423 0.15958 0.18139 0.41923 1.15893 0.83137 0.80546 0.72133 0.96342 1.01571 1.17160 0.18036 0.19592 0.37465 1.17439 0.81406 0.77384 0.25596 0.83688 0.93796 0.81336 -0.07441 -0.18045 0.11346 1.17435 0.81399 0.76969 0.24075 0.83977 0.92414 0.83413 -0.08832 -0.17515 0.07702 1.17423 0.81409 0.74352 0.50647 0.91672 0.91484 0.83849 0.08610 0.16532 0.20345 1.17426 0.81416 0.74490 0.51904 0.91246 0.90854 0.84344 0.12107 0.16103 0.25319 1.17425 0.81398 0.73814 0.66763 0.95127 0.80861 0.87366 0.15730 0.00313 0.19314 1.17428 0.81414 0.74862 0.50475 0.92651 0.89428 0.83611 0.14446 0.14648 0.18200 1.17437 0.81396 0.75373 0.60817 0.95328 0.81950 0.82632 0.01535 -0.02795 0.19134 1.17439 0.81414 0.75847 0.49656 0.92232 0.91217 0.78648 0.04277 0.08716 0.18195 1.17436 0.81408 0.75522 0.49561 0.89927 0.91348 0.81701 0.06290 0.13134 0.13901 1.17439 0.81412 0.75663 0.50929 0.89855 0.90864 0.81510 -0.00036 0.14400 0.20075 1.17431 0.81413 0.74883 0.50121 0.92858 0.89029 0.82861 0.15265 0.00671 0.21351 1.17434 0.81419 0.75257 0.50330 0.92196 0.88458 0.83144 0.15053 0.02123 0.19811 0.50039 0.20334 0.49560 0.20102 0.51318 0.21301 0.51876 0.25074 0.51650 0.23007 0.51927 0.24749 0.51587 0.23292 0.52000 0.24735 0.51593 0.23158 0.51926 0.24469 0.8043 -2.9471 1.2223 3.2903 -103.0158 -102.3760 -108.4296 5.1937 -5.2340 -0.1361 1.5913 2.2311 -3.8225 5.1937 -5.2340 -0.1361 36.7649 -111.9019 6.3827 7.7655 -56.2384 -23.4751 13.5065 -35.0184 5.2899 6.3261 -5577.9037 -1379.4970 -579.3715 203.4091 -240.5789 62.9374 -5.1567 -146.2270 4.3430 -1230.4673 -1139.5371 -315.7408 21.0102 -87.9195 -1.4244 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 0 243.04779999999988 AuxInfo=1/0/N:16,14,12,15,8,13,10,7,11,5,9,6,2,1,3,4/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/rA:26ClClNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s1s6;s6;s2s7;s8;s9;s10;s11s12;s13s14;s3;s4;s7;s8;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.095358 0.000000 4.401637 5.242371 0.000000 3.032586 5.463140 1.384755 0.000000 5.339330 4.103047 1.409385 2.455403 0.000000 2.807211 5.895273 2.444457 1.405873 3.381286 0.000000 5.263853 2.779824 2.464497 2.898000 1.420902 3.600709 0.000000 6.693232 4.623114 2.442598 3.733768 1.423989 4.646315 2.461326 0.000000 1.840162 6.650458 3.734205 2.453969 4.670168 1.421007 4.673653 5.996998 0.000000 4.122582 6.055790 2.905602 2.476023 3.598078 1.422545 3.884587 4.637721 2.428941 0.000000 6.566541 1.828096 3.727624 4.300313 2.426034 4.949459 1.404664 2.795037 5.993793 5.061955 0.000000 7.747549 4.099525 3.730626 4.905106 2.451459 5.751879 2.832006 1.408331 7.064650 5.660541 2.412528 0.000000 2.804227 7.445243 4.919352 3.752286 5.787434 2.477190 5.714810 7.071483 1.402455 2.832201 6.947275 8.087695 0.000000 4.632077 6.913069 4.313676 3.757260 4.952917 2.459341 5.081055 5.952586 2.791918 1.409535 6.153429 6.886058 2.441918 0.000000 7.719653 2.791487 4.262211 5.163021 2.853066 5.906422 2.475408 2.461403 7.090826 5.867915 1.407787 1.415836 8.059636 6.999603 0.000000 4.124458 7.568526 5.156081 4.265360 5.908143 2.859777 5.891235 7.055521 2.430253 2.457108 7.020847 8.012664 1.415155 1.414307 8.022589 0.000000 4.921263 6.153158 1.022508 2.068794 2.107678 2.989165 3.381324 2.626246 4.250932 3.297076 4.531868 4.027836 5.380479 4.653105 4.833610 5.548489 0.000000 2.529269 5.702030 2.078934 1.023157 3.027742 2.101629 3.315801 4.286970 2.642856 3.387776 4.675661 5.407328 4.041825 4.559364 5.595777 4.831456 2.672368 0.000000 4.424941 2.910807 2.714830 2.584866 2.187241 3.085113 1.092362 3.454561 3.915931 3.584561 2.181476 3.924341 4.932823 4.666085 3.462224 5.255552 3.730940 2.879591 0.000000 7.054863 5.719803 2.672450 4.055990 2.188956 4.975638 3.455209 1.096692 6.348113 4.920314 3.891720 2.176369 7.417733 6.229697 3.452030 7.369590 2.414887 4.615594 4.362806 0.000000 4.976407 5.791059 2.570178 2.703491 3.037698 2.169458 3.533813 3.836975 3.419196 1.093992 4.586033 4.831436 3.926105 2.183792 5.176618 3.451641 2.856944 3.719096 3.548940 4.068823 0.000000 8.764154 4.963214 4.608850 5.865773 3.442281 6.719919 3.927415 2.168733 8.065683 6.549272 3.408283 1.095411 9.075840 7.750421 2.172103 8.939054 4.728847 6.370508 5.019752 2.498468 5.642416 0.000000 2.915744 8.175662 5.870468 4.618431 6.752876 3.458677 6.604187 8.073228 2.164993 3.926186 7.821367 9.080615 1.094164 3.442490 8.994772 2.190178 6.333199 4.727886 5.739639 8.431383 5.020021 10.088230 0.000000 5.727349 7.302391 4.963908 4.638248 5.456881 3.444956 5.616699 6.275880 3.887201 2.165832 6.540034 7.111789 3.436097 1.095313 7.253921 2.178121 5.221527 5.515779 5.336864 6.510929 2.505601 7.889042 4.353303 0.000000 8.700870 2.925766 5.354781 6.231692 3.945583 6.937591 3.460644 3.456602 8.087814 6.851311 2.182479 2.194715 9.012302 7.913723 1.092587 8.937230 5.911587 6.637594 4.358087 4.361013 6.150643 2.522004 9.930542 8.102125 0.000000 4.981167 8.380235 6.229196 5.359372 6.944193 3.953838 6.881492 8.056617 3.422150 3.450580 7.944285 8.969600 2.176940 2.187497 8.943133 1.094065 6.594084 5.907891 6.234678 8.364470 4.360127 9.876868 2.523347 2.521637 9.816384 0.000000 0.6479384 0.2079419 0.1997952 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= 188 188 188 188 188 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 38590 LenC2= 6797 LenP2D= 21920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.12D-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= 191 191 191 191 191 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1491.59766727565 -1491.64500539331 -0.047338117657 -1491.85987343277 -0.214868039465 -1491.86073516250 -0.000861729731 -1491.91736392528 -0.056628762772 -1491.91801920776 -0.000655282488 -1491.91818677357 -0.000167565807 -1491.91821954835 -0.000032774780 -1491.91822336944 -0.000003821091 -1491.91819041533 0.000032954116 -1491.91819090844 -0.000000493117 -1491.91819081391 0.000000094529 -1491.91819104538 -0.000000231471 -1491.91819104794 -0.000000002552 -1491.91819104796 -0.000000000023 -1491.91819104801 -0.000000000048 -1491.91819104802 -0.000000000010 -1491.91819105 17 1.487473234553e+03 -5.893415249179e+03 1.725380287935e+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= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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. 3.16445140e-01 -1.15947714e+00 4.80873835e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.010163444 0.038905467 0.024966455 -0.010383750 0.039572343 -0.018823203 -0.026142258 -0.032003813 -0.001855234 0.024323885 0.037088857 0.002366967 0.025723279 0.002550113 0.000467210 -0.029630580 -0.007298408 0.002735646 0.003666081 0.020627917 -0.006127991 -0.006122055 -0.018004110 0.006683218 0.015423319 -0.021177222 -0.016979843 0.004224531 -0.016024955 -0.008895069 0.009261616 -0.032986785 0.015909313 0.002073032 -0.004294186 0.002472463 0.005846938 0.003854284 -0.000036860 -0.000755611 -0.006260408 -0.002821549 -0.020789440 0.002594923 -0.006766512 0.012714523 -0.003072410 -0.007275598 0.000358364 -0.006753749 0.006921582 0.000667035 0.006788540 0.008002514 0.004779832 0.001652076 -0.000620762 0.002977946 -0.005553695 0.003053110 -0.007229094 0.000496342 0.001909076 -0.004084867 -0.003879034 0.000334195 0.001726095 0.005529577 0.002054294 0.000335829 -0.005322442 -0.003141297 -0.004320883 0.002836202 -0.002221206 0.005519682 0.000134577 -0.002310920 0.039572343 0.013654536 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1491.93872986674 -1491.93893109060 -0.000201223851 -1491.93892990403 0.000001186564 -1491.93893286479 -0.000002960754 -1491.93878481027 0.000148054513 -1491.93878547676 -0.000000666490 -1491.93878526644 0.000000210322 -1491.93878564352 -0.000000377076 -1491.93878566469 -0.000000021173 -1491.93878566482 -0.000000000128 -1491.93878566501 -0.000000000198 -1491.93878566504 -0.000000000024 -1491.93878567 12 1.486416805179e+03 -5.884979524611e+03 1.721905833990e+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= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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. (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 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 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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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 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0.12625 1.17443 0.81416 0.75840 0.50960 0.90680 0.87640 0.81681 0.07892 0.11564 0.11658 1.17439 0.81410 0.75584 0.51568 0.89212 0.87780 0.84388 0.11356 0.14967 0.07879 1.17442 0.81415 0.75635 0.52126 0.87750 0.86856 0.85661 0.01118 0.16028 0.17013 1.17434 0.81416 0.74907 0.52413 0.90996 0.86401 0.85432 0.14127 0.06088 0.19057 1.17438 0.81422 0.75209 0.52311 0.90200 0.85244 0.85990 0.13482 0.07682 0.16520 0.49385 0.20156 0.48658 0.19826 0.50858 0.20561 0.51429 0.26036 0.51250 0.22563 0.51519 0.25668 0.51154 0.23694 0.51523 0.25646 0.51138 0.23195 0.51467 0.25109 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 Cl N N C C C C C C C C C C C C H H H H H H H H H H -0.079159 -0.073130 -0.443161 -0.425901 0.504049 0.572177 -0.338215 -0.449494 -0.326156 -0.345256 -0.055681 -0.167743 -0.215845 -0.210435 -0.282708 -0.254971 0.304586 0.315159 0.285808 0.225348 0.261875 0.228122 0.251513 0.228309 0.256670 0.234237 0.00000 2.12814498e-01 -1.28434396e+00 6.36843193e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5409 -3.2645 1.6187 3.6837 -103.3805 -105.2603 -105.4547 6.3836 -7.8403 -0.5438 1.3180 -0.5618 -0.7562 6.3836 -7.8403 -0.5438 -4.1737 -89.2518 16.2642 -6.6982 -47.5671 -29.3288 7.2684 -38.0074 9.9045 2.9491 -4926.8812 -1182.4924 -1051.5831 59.2653 -381.1874 -91.5957 4.6499 -318.0810 25.4509 -1091.4448 -1078.7019 -348.1243 15.7502 -139.8827 -51.2793 0 -1491.9387857 8.055E-9 3.473E-5 0.9798926,-0.4176536,-0.562239,4.7460866,-5.829056,-0.4042748 C01 [X(C12H10Cl2N2)] 0.2128145 -1.284344 0.6368432 @ 0.000008757 0.000021418 0.000001711 -0.000004031 0.000000792 -0.000009648 0.000105397 0.000093014 0.000094601 -0.000137663 -0.000021962 -0.000041953 -0.000086948 -0.000044034 -0.000014320 0.000096368 0.000036085 0.000016194 0.000017683 -0.000005420 -0.000027426 0.000064776 0.000039800 0.000021557 -0.000044745 -0.000066766 -0.000017904 -0.000027258 0.000010458 -0.000004850 0.000012066 -0.000003470 0.000010658 -0.000032812 -0.000001639 -0.000014072 0.000016375 0.000017430 -0.000007091 -0.000006223 -0.000031681 0.000005270 0.000006159 0.000003089 0.000003751 0.000007464 0.000015888 0.000004832 0.000004333 -0.000036176 -0.000039219 0.000012693 -0.000001371 0.000003702 -0.000006992 0.000004060 0.000001913 -0.000013113 0.000007489 0.000013106 0.000010594 -0.000009170 -0.000003742 0.000004467 0.000002247 0.000013284 0.000001022 -0.000008417 -0.000009621 -0.000000862 -0.000003936 0.000002934 -0.000002148 -0.000008674 0.000003383 -0.000005357 -0.000009055 -0.000007051 243.04779999999988 AuxInfo=1/0/N:16,14,12,15,8,13,10,7,11,5,9,6,2,1,3,4/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/rA:26ClClNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s1s6;s6;s2s7;s8;s9;s10;s11s12;s13s14;s3;s4;s7;s8;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000013079 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H10Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.04779999999988 0 1 AuxInfo=1/0/N:16,14,12,15,8,13,10,7,11,5,9,6,2,1,3,4/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/rA:26ClClNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s1s6;s6;s2s7;s8;s9;s10;s11s12;s13s14;s3;s4;s7;s8;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8993.inp" -scrdir="/scratch/" chk=000013079-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 000013079 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 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000191 0.000056 0.025988 0.011113 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.591800e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1184.7181018564 196 448 196 65 65 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 0 243.04779999999988 AuxInfo=1/0/N:16,14,12,15,8,13,10,7,11,5,9,6,2,1,3,4/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/rA:26ClClNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s1s6;s6;s2s7;s8;s9;s10;s11s12;s13s14;s3;s4;s7;s8;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.095357 0.000000 4.401637 5.242370 0.000000 3.032586 5.463140 1.384755 0.000000 5.339330 4.103048 1.409384 2.455403 0.000000 2.807211 5.895273 2.444457 1.405872 3.381285 0.000000 5.263853 2.779824 2.464497 2.898000 1.420902 3.600708 0.000000 6.693232 4.623114 2.442597 3.733768 1.423989 4.646314 2.461326 0.000000 1.840163 6.650457 3.734205 2.453969 4.670168 1.421007 4.673653 5.996998 0.000000 4.122582 6.055790 2.905601 2.476023 3.598078 1.422545 3.884586 4.637721 2.428941 0.000000 6.566541 1.828096 3.727625 4.300314 2.426035 4.949459 1.404664 2.795037 5.993793 5.061956 0.000000 7.747549 4.099525 3.730625 4.905105 2.451459 5.751878 2.832006 1.408331 7.064650 5.660541 2.412528 0.000000 2.804227 7.445242 4.919352 3.752286 5.787433 2.477191 5.714809 7.071483 1.402454 2.832201 6.947275 8.087694 0.000000 4.632077 6.913070 4.313677 3.757261 4.952917 2.459343 5.081055 5.952586 2.791918 1.409536 6.153430 6.886058 2.441918 0.000000 7.719653 2.791487 4.262211 5.163021 2.853066 5.906422 2.475408 2.461403 7.090826 5.867915 1.407787 1.415836 8.059636 6.999604 0.000000 4.124458 7.568526 5.156080 4.265360 5.908142 2.859777 5.891234 7.055520 2.430252 2.457108 7.020847 8.012664 1.415155 1.414307 8.022589 0.000000 4.921263 6.153157 1.022508 2.068794 2.107677 2.989164 3.381324 2.626246 4.250932 3.297076 4.531868 4.027836 5.380479 4.653106 4.833610 5.548488 0.000000 2.529269 5.702030 2.078934 1.023157 3.027742 2.101628 3.315801 4.286970 2.642856 3.387776 4.675661 5.407328 4.041824 4.559364 5.595777 4.831455 2.672368 0.000000 4.424941 2.910807 2.714830 2.584867 2.187242 3.085113 1.092362 3.454561 3.915931 3.584562 2.181477 3.924341 4.932822 4.666086 3.462224 5.255552 3.730940 2.879591 0.000000 7.054863 5.719803 2.672450 4.055990 2.188956 4.975637 3.455209 1.096693 6.348113 4.920314 3.891720 2.176369 7.417732 6.229697 3.452031 7.369590 2.414887 4.615594 4.362806 0.000000 4.976407 5.791059 2.570178 2.703490 3.037697 2.169457 3.533813 3.836975 3.419196 1.093992 4.586033 4.831436 3.926105 2.183792 5.176618 3.451640 2.856943 3.719096 3.548940 4.068822 0.000000 8.764154 4.963214 4.608850 5.865774 3.442281 6.719919 3.927415 2.168733 8.065684 6.549273 3.408282 1.095411 9.075840 7.750422 2.172103 8.939054 4.728848 6.370509 5.019752 2.498469 5.642417 0.000000 2.915744 8.175662 5.870468 4.618430 6.752875 3.458677 6.604187 8.073227 2.164992 3.926185 7.821367 9.080615 1.094164 3.442490 8.994772 2.190177 6.333198 4.727884 5.739639 8.431382 5.020021 10.088230 0.000000 5.727349 7.302391 4.963908 4.638248 5.456881 3.444956 5.616699 6.275880 3.887201 2.165832 6.540034 7.111790 3.436097 1.095312 7.253922 2.178121 5.221527 5.515779 5.336864 6.510929 2.505601 7.889043 4.353303 0.000000 8.700869 2.925766 5.354781 6.231692 3.945583 6.937590 3.460643 3.456602 8.087814 6.851310 2.182478 2.194715 9.012301 7.913723 1.092587 8.937230 5.911586 6.637594 4.358086 4.361013 6.150643 2.522004 9.930541 8.102125 0.000000 4.981167 8.380235 6.229197 5.359372 6.944193 3.953839 6.881492 8.056617 3.422150 3.450580 7.944286 8.969601 2.176941 2.187497 8.943134 1.094065 6.594083 5.907891 6.234678 8.364470 4.360127 9.876869 2.523347 2.521636 9.816384 0.000000 C12H10Cl2N2 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 0 243.04779999999988 AuxInfo=1/0/N:16,14,12,15,8,13,10,7,11,5,9,6,2,1,3,4/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/rA:26ClClNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s1s6;s6;s2s7;s8;s9;s10;s11s12;s13s14;s3;s4;s7;s8;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6479383 0.2079419 0.1997952 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= 38590 LenC2= 6797 LenP2D= 21920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.12D-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= 191 191 191 191 191 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1491.65733066456 -1491.68345741795 -0.026126753396 -1491.87596595729 -0.192508539339 -1491.87371944350 0.002246513795 -1491.93774298322 -0.064023539725 -1491.93853457860 -0.000791595376 -1491.93871725042 -0.000182671822 -1491.93875762973 -0.000040379314 -1491.93876310850 -0.000005478767 -1491.93884040483 -0.000077296335 -1491.93884056134 -0.000000156509 -1491.93884057588 -0.000000014534 -1491.93884072703 -0.000000151157 -1491.93884073217 -0.000000005136 -1491.93884073232 -0.000000000147 -1491.93884073234 -0.000000000021 -1491.93884073234 -0.000000000006 -1491.93884073 17 1.486416486294e+03 -5.884978969872e+03 1.721905540989e+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= 402653184 MDV= 216146192 LenX= 216146192 LenY= 216107335 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200991. 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= 1.05D-14 1.23D-09 XBig12= 3.82D+02 1.00D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.05D-14 1.23D-09 XBig12= 6.87D+01 1.08D+00. 78 vectors produced by pass 2 Test12= 1.05D-14 1.23D-09 XBig12= 4.81D-01 9.62D-02. 78 vectors produced by pass 3 Test12= 1.05D-14 1.23D-09 XBig12= 5.60D-04 1.89D-03. 65 vectors produced by pass 4 Test12= 1.05D-14 1.23D-09 XBig12= 1.05D-07 3.05D-05. 10 vectors produced by pass 5 Test12= 1.05D-14 1.23D-09 XBig12= 6.50D-12 1.97D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.23D-09 XBig12= 1.34D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 390 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.295 -18.934 147.352 -3.913 -1.105 133.165 347.654 -45.735 291.615 2.021 -1.469 261.929 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1322.700S 2017-04-21T03:27:11.000+02:00 -100.71351 -100.69722 -14.06134 -14.06028 -9.97004 -9.96795 -9.96663 -9.96648 -9.92246 -9.92015 -9.91584 -9.91488 -9.91455 -9.91446 -9.91144 -9.91119 -9.19244 -9.17626 -7.01786 -7.00469 -7.00430 -7.00198 -6.98835 -6.98797 -0.94642 -0.82918 -0.80601 -0.77986 -0.76322 -0.74471 -0.68998 -0.67971 -0.67268 -0.65267 -0.58138 -0.56375 -0.56071 -0.54973 -0.50753 -0.49867 -0.48834 -0.45072 -0.44426 -0.41932 -0.40996 -0.40413 -0.40096 -0.38810 -0.38586 -0.36539 -0.35890 -0.33856 -0.33638 -0.32368 -0.32035 -0.30803 -0.29699 -0.28553 -0.28327 -0.26782 -0.26374 -0.22892 -0.22331 -0.19553 -0.18931 -0.04966 -0.04499 -0.03508 -0.03221 -0.02690 -0.01153 0.04526 0.07199 0.09245 0.09431 0.10128 0.11617 0.12192 0.12777 0.13254 0.13883 0.14397 0.14927 0.14971 0.18996 0.20133 0.20323 0.20833 0.22127 0.23977 0.24430 0.25956 0.26440 0.26735 0.27753 0.29361 0.30262 0.31309 0.32229 0.33010 0.33728 0.34196 0.34828 0.35840 0.35966 0.36445 0.36970 0.37080 0.38354 0.38547 0.38767 0.39707 0.39973 0.40725 0.40959 0.41516 0.42225 0.42847 0.44631 0.45353 0.46890 0.48054 0.49246 0.51137 0.52503 0.52840 0.54434 0.57661 0.58454 0.58846 0.60874 0.61071 0.62071 0.63013 0.64010 0.65764 0.67592 0.68344 0.69031 0.69908 0.72739 0.72836 0.75784 0.77799 0.78984 0.81609 0.84847 0.86015 0.88245 0.89741 0.91570 0.91858 0.95254 0.96464 0.97452 0.98701 1.00868 1.02911 1.07467 1.10124 1.13060 1.13730 1.15184 1.17683 1.22959 1.24209 1.27385 1.32214 1.41325 1.44858 1.46159 1.54151 5.86857 5.88036 5.90381 5.91423 5.91612 5.91857 8.80952 8.83318 22.24692 22.26982 22.52007 22.52740 22.54736 22.56931 22.63454 22.63914 22.65809 22.67766 22.76049 22.76421 31.46557 31.53256 217.71040 217.73741 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 Cl N N C C C C C C C C C C C C H H H H H H H H H H -0.079107 -0.073191 -0.443183 -0.425935 0.503945 0.572375 -0.338278 -0.449361 -0.326342 -0.345282 -0.055563 -0.167782 -0.215760 -0.210507 -0.282722 -0.254959 0.304571 0.315158 0.285836 0.225346 0.261858 0.228141 0.251499 0.228328 0.256677 0.234236 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 Cl Cl N N C C C C C C C C C C C C -0.079107 -0.073191 -0.138611 -0.110777 0.503945 0.572375 -0.052442 -0.224014 -0.326342 -0.083424 -0.055563 0.060359 0.035739 0.017822 -0.026045 -0.020723 0.00000 -2.41066240e-01 -1.42553017e+00 -1.04749442e-01 2.05294574e+02 -1.89337648e+01 1.47352147e+02 -3.91272296e+00 -1.10481555e+00 1.33165432e+02 -4.3539 -2.4961 -0.0022 -0.0010 0.0014 7.0284 19.9439 22.1384 30.8085 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8272 22.1056 30.7976 121.3716 155.8457 170.8890 178.1814 194.7236 248.0102 279.7189 318.0652 325.6896 371.2797 384.6061 389.1869 434.5077 438.9079 508.4134 526.6345 542.3987 574.7099 594.3794 643.7902 666.6133 679.0923 684.3222 707.5446 750.5400 768.8482 818.3993 848.6108 864.7573 870.9838 876.0326 929.9249 959.0155 973.4793 974.2372 1004.7880 1034.7103 1065.3146 1084.9248 1118.2272 1165.0781 1173.5954 1176.9263 1240.9775 1272.7542 1284.8928 1340.2524 1373.4852 1383.4392 1422.7606 1432.1327 1451.8925 1467.8284 1484.7876 1505.2893 1576.4063 1583.6298 1617.3684 1620.5568 3123.3791 3139.1528 3150.1265 3154.5702 3165.0397 3178.0269 3179.4713 3183.0645 3501.4478 3510.8951 7.8733 9.0415 6.0035 5.2083 7.4319 7.1338 5.9258 5.2526 5.4853 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