Gaussian 09 GINC-KIMIK2080 CBGUSER 000007070 EM64L-G09RevD.01 14-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:9,10,15,16,7,8,5,6,13,14,11,12,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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:;;;;s5;s5;s6;s5;s6;s3;s4;s1s7s11;s2s8s12;s9s11;s10s12;s7;s8;s9;s10;s15;s16;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6670.inp" -scrdir="/scratch/" chk=000007070.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 000007070 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 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 15 16 13 14 11 23 24 12 25 26 6 7 9 8 10 13 17 14 18 15 19 16 20 13 15 14 16 21 22 1.7275 1.7277 1.4131 1.0114 1.0112 1.4132 1.0113 1.0114 1.4468 1.3948 1.3948 1.3949 1.3949 1.3948 1.0873 1.3948 1.0875 1.3949 1.0866 1.3947 1.0866 1.3949 1.395 1.3949 1.3949 1.0873 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 23 12 12 25 6 6 7 5 5 8 5 5 13 6 6 14 5 5 15 6 6 16 3 3 13 4 4 14 1 1 7 2 2 8 9 9 11 10 10 12 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 23 24 24 25 26 26 7 9 9 8 10 10 13 17 17 14 18 18 15 19 19 16 20 20 13 15 15 14 16 16 7 11 11 8 12 12 11 21 21 12 22 22 119.7189 120.203 120.0726 120.2009 119.7279 120.0663 120.047 119.948 120.0049 120.0451 119.952 120.0029 120.0011 121.6634 118.3047 119.9962 121.6682 118.3045 119.994 122.6286 117.3504 119.9981 122.6121 117.3628 121.3381 118.6675 119.9942 121.3285 118.6735 119.9978 118.5316 121.4652 120.0032 118.53 121.4693 120.0005 120.0026 119.2369 120.7594 120.0045 119.2394 120.755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 24 24 25 25 26 26 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 17 17 6 6 18 18 5 5 19 19 6 6 20 20 3 3 15 15 3 3 13 13 4 4 16 16 4 4 14 14 3 3 3 3 4 4 4 4 5 5 5 5 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 11 11 11 11 12 12 12 12 12 12 12 12 11 11 11 11 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 13 15 13 15 14 16 14 16 8 10 8 10 13 17 13 17 15 19 15 19 14 18 14 18 16 20 16 20 1 11 1 11 2 12 2 12 11 21 11 21 12 22 12 22 1 7 1 7 9 21 9 21 2 8 2 8 10 22 10 22 -0.4951 179.6658 -179.6484 0.5125 -179.6763 0.4813 -0.4722 179.6854 30.1987 -149.9005 -149.897 30.0039 179.9053 1.9613 0.0011 -177.943 -179.9053 2.0347 -0.0009 -178.0609 179.8995 1.9668 -0.0012 -177.9339 -179.9056 2.0354 -0.0047 -178.0637 -179.8985 -0.0002 -1.886 178.0123 -179.8979 0.0058 -1.8963 178.0074 -0.0002 -179.6263 178.1604 -1.4657 0.0061 -179.62 178.1652 -1.4609 0.0574 -179.8378 179.8944 -0.0009 179.8423 -0.5373 0.0011 179.6215 0.0561 -179.8448 179.8964 -0.0044 179.843 -0.5366 -0.0016 179.6188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6722 LenP2D= 21916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.37D-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 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01475 0.01512 0.01518 0.01518 0.01519 0.01919 0.01920 0.01961 0.01961 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02159 0.02160 0.02160 0.02172 0.14034 0.15990 0.15991 0.15994 0.15999 0.15999 0.16000 0.16000 0.16028 0.16113 0.16509 0.22365 0.22438 0.23478 0.24462 0.24613 0.24994 0.24998 0.25000 0.25000 0.25022 0.25319 0.27618 0.32764 0.35115 0.35131 0.35141 0.35170 0.35213 0.35434 0.39712 0.42080 0.42179 0.42841 0.42918 0.43514 0.44205 0.45731 0.45741 0.45756 0.45783 0.46072 0.46472 0.46480 0.46481 0.46484 0.46491 0.46801 0.51464 RFO step: Lambda=-1.10547972D-05. 1 2 3 0.00197362 0.00000215 0.00000000 0.00000196 0.00000082 0.00000082 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 3.47165 3.47165 2.62306 1.92207 1.91831 2.62305 1.91830 1.92208 2.81058 2.68904 2.69159 2.68903 2.69158 2.64490 2.06860 2.64489 2.06859 2.65418 2.07036 2.65419 2.07036 2.69211 2.69695 2.69211 2.69696 2.07275 2.07275 2.09446 2.10696 2.08177 2.10696 2.09445 2.08177 2.11628 2.12329 2.04361 2.11628 2.12328 2.04362 2.10392 2.10150 2.07721 2.10392 2.10150 2.07722 2.12745 2.08304 2.07216 2.12745 2.08306 2.07215 2.12744 2.13244 2.02331 2.12745 2.13243 2.02330 2.07801 2.05635 2.14874 2.07801 2.05635 2.14875 2.11933 2.09400 2.06977 2.11933 2.09399 2.06977 -0.00405 3.13583 3.13793 -0.00537 3.13779 -0.00554 -0.00399 3.13587 0.53128 -2.61340 -2.61340 0.52511 -3.14134 0.03614 0.00320 -3.10249 -3.13824 0.03888 0.00039 -3.10567 -3.14134 0.03614 0.00321 -3.10250 -3.13825 0.03888 0.00038 -3.10567 -3.13307 -0.00556 -0.02688 3.10064 -3.13306 -0.00555 -0.02685 3.10065 -0.00187 -3.12863 3.10440 -0.02235 -0.00187 -3.12862 3.10440 -0.02235 -0.01160 -3.13927 3.13161 0.00393 -3.14020 -0.01324 -0.00022 3.12673 -0.01163 -3.13930 3.13160 0.00393 -3.14017 -0.01322 -0.00022 3.12673 0.00059 0.00059 0.00041 -0.00003 -0.00009 0.00041 -0.00009 -0.00003 -0.00089 0.00002 -0.00053 0.00002 -0.00053 -0.00015 -0.00019 -0.00015 -0.00019 0.00010 -0.00012 0.00009 -0.00012 -0.00090 -0.00035 -0.00090 -0.00035 -0.00013 -0.00013 -0.00011 0.00000 0.00011 0.00000 -0.00011 0.00011 -0.00015 0.00002 0.00013 -0.00015 0.00002 0.00013 -0.00034 0.00022 0.00012 -0.00034 0.00022 0.00012 -0.00005 0.00028 -0.00023 -0.00005 0.00028 -0.00023 0.00018 -0.00027 0.00009 0.00018 -0.00027 0.00009 -0.00042 0.00013 0.00029 -0.00042 0.00013 0.00029 -0.00011 -0.00012 0.00023 -0.00011 -0.00012 0.00023 0.00002 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00001 -0.00005 -0.00003 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00271 0.00271 -0.00061 0.00003 -0.00003 -0.00061 -0.00003 0.00003 -0.00083 0.00020 -0.00012 0.00020 -0.00012 -0.00092 -0.00028 -0.00092 -0.00028 -0.00042 -0.00014 -0.00042 -0.00014 -0.00026 0.00006 -0.00026 0.00006 -0.00001 -0.00001 -0.00026 0.00048 -0.00022 0.00048 -0.00026 -0.00022 0.00008 0.00007 -0.00015 0.00008 0.00007 -0.00015 -0.00077 0.00027 0.00048 -0.00077 0.00027 0.00048 0.00030 -0.00041 0.00009 0.00030 -0.00040 0.00009 0.00050 0.00061 -0.00111 0.00050 0.00061 -0.00111 -0.00042 -0.00109 0.00151 -0.00042 -0.00109 0.00151 0.00021 0.00012 -0.00033 0.00021 0.00012 -0.00033 0.00037 0.00036 -0.00060 -0.00061 -0.00058 -0.00059 0.00036 0.00035 -0.00022 -0.00028 -0.00028 -0.00034 -0.00015 0.00016 -0.00009 0.00022 0.00001 0.00028 -0.00005 0.00023 -0.00015 0.00016 -0.00009 0.00021 0.00001 0.00028 -0.00005 0.00023 0.00020 0.00013 -0.00010 -0.00018 0.00020 0.00013 -0.00010 -0.00017 0.00015 0.00020 -0.00013 -0.00008 0.00015 0.00020 -0.00013 -0.00009 -0.00011 -0.00004 -0.00010 -0.00003 -0.00010 -0.00014 -0.00011 -0.00015 -0.00010 -0.00004 -0.00009 -0.00003 -0.00010 -0.00014 -0.00011 -0.00015 0.00084 0.00084 0.00125 -0.00005 -0.00017 0.00126 -0.00016 -0.00006 -0.00161 0.00014 -0.00089 0.00014 -0.00089 0.00032 -0.00032 0.00032 -0.00031 0.00060 -0.00020 0.00060 -0.00020 -0.00173 -0.00066 -0.00172 -0.00067 -0.00032 -0.00033 -0.00052 -0.00031 0.00083 -0.00032 -0.00051 0.00083 -0.00074 0.00008 0.00066 -0.00074 0.00008 0.00066 -0.00096 0.00078 0.00019 -0.00096 0.00078 0.00019 -0.00017 0.00181 -0.00163 -0.00016 0.00179 -0.00162 0.00053 -0.00128 0.00075 0.00053 -0.00128 0.00075 -0.00144 0.00112 0.00033 -0.00145 0.00113 0.00033 -0.00061 -0.00091 0.00152 -0.00061 -0.00091 0.00152 0.00101 0.00040 -0.00111 -0.00173 -0.00107 -0.00168 0.00099 0.00039 -0.00257 -0.00176 -0.00175 -0.00094 0.00021 -0.00018 -0.00057 -0.00097 0.00003 -0.00037 0.00081 0.00042 0.00021 -0.00018 -0.00057 -0.00096 0.00003 -0.00037 0.00082 0.00041 -0.00074 0.00009 -0.00034 0.00049 -0.00075 0.00009 -0.00036 0.00048 -0.00057 -0.00064 -0.00011 -0.00018 -0.00058 -0.00064 -0.00011 -0.00017 0.00040 -0.00040 0.00098 0.00018 0.00064 0.00069 0.00006 0.00011 0.00042 -0.00039 0.00099 0.00018 0.00063 0.00068 0.00006 0.00011 0.00356 0.00355 0.00065 -0.00003 -0.00020 0.00065 -0.00020 -0.00003 -0.00243 0.00034 -0.00101 0.00034 -0.00101 -0.00060 -0.00060 -0.00060 -0.00059 0.00018 -0.00034 0.00017 -0.00034 -0.00198 -0.00060 -0.00198 -0.00061 -0.00034 -0.00034 -0.00078 0.00017 0.00061 0.00016 -0.00077 0.00060 -0.00066 0.00015 0.00051 -0.00066 0.00015 0.00051 -0.00173 0.00106 0.00067 -0.00173 0.00106 0.00067 0.00014 0.00140 -0.00153 0.00014 0.00139 -0.00153 0.00104 -0.00068 -0.00036 0.00103 -0.00068 -0.00036 -0.00187 0.00003 0.00185 -0.00187 0.00004 0.00184 -0.00040 -0.00079 0.00119 -0.00040 -0.00079 0.00119 0.00139 0.00076 -0.00171 -0.00234 -0.00165 -0.00227 0.00135 0.00074 -0.00279 -0.00204 -0.00203 -0.00128 0.00006 -0.00003 -0.00066 -0.00075 0.00004 -0.00009 0.00076 0.00064 0.00006 -0.00002 -0.00067 -0.00074 0.00004 -0.00009 0.00077 0.00064 -0.00054 0.00022 -0.00044 0.00031 -0.00055 0.00022 -0.00046 0.00030 -0.00042 -0.00044 -0.00024 -0.00026 -0.00042 -0.00044 -0.00024 -0.00026 0.00030 -0.00044 0.00089 0.00015 0.00054 0.00055 -0.00005 -0.00004 0.00031 -0.00043 0.00089 0.00015 0.00053 0.00053 -0.00005 -0.00005 3.47520 3.47521 2.62370 1.92205 1.91811 2.62370 1.91811 1.92205 2.80815 2.68938 2.69057 2.68937 2.69057 2.64430 2.06800 2.64430 2.06800 2.65436 2.07002 2.65436 2.07002 2.69013 2.69635 2.69012 2.69635 2.07241 2.07241 2.09368 2.10713 2.08237 2.10713 2.09368 2.08237 2.11562 2.12344 2.04412 2.11562 2.12344 2.04413 2.10219 2.10256 2.07789 2.10219 2.10256 2.07789 2.12759 2.08444 2.07063 2.12759 2.08445 2.07062 2.12848 2.13176 2.02295 2.12848 2.13176 2.02294 2.07614 2.05639 2.15058 2.07614 2.05638 2.15059 2.11893 2.09321 2.07096 2.11893 2.09321 2.07096 -0.00267 3.13658 3.13622 -0.00772 3.13614 -0.00780 -0.00263 3.13661 0.52849 -2.61543 -2.61543 0.52383 -3.14128 0.03612 0.00254 -3.10325 -3.13820 0.03880 0.00115 -3.10503 -3.14128 0.03612 0.00254 -3.10325 -3.13821 0.03880 0.00115 -3.10503 -3.13361 -0.00534 -0.02732 3.10095 -3.13361 -0.00534 -0.02731 3.10096 -0.00229 -3.12907 3.10416 -0.02261 -0.00229 -3.12906 3.10416 -0.02261 -0.01130 -3.13971 3.13250 0.00408 -3.13965 -0.01269 -0.00027 3.12669 -0.01132 -3.13973 3.13249 0.00408 -3.13964 -0.01269 -0.00027 3.12669 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000898 0.000219 0.007136 0.001975 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.069278e-05 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 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 15 16 13 14 11 23 24 12 25 26 6 7 9 8 10 13 17 14 18 15 19 16 20 13 15 14 16 21 22 1.8371 1.8371 1.3881 1.0171 1.0151 1.3881 1.0151 1.0171 1.4873 1.423 1.4243 1.423 1.4243 1.3996 1.0947 1.3996 1.0947 1.4045 1.0956 1.4045 1.0956 1.4246 1.4272 1.4246 1.4272 1.0969 1.0969 -DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0009|-DE/DX = -0.0004|-DE/DX = -0.0009|-DE/DX = -0.0004|-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 11 11 23 12 12 25 6 6 7 5 5 8 5 5 13 6 6 14 5 5 15 6 6 16 3 3 13 4 4 14 1 1 7 2 2 8 9 9 11 10 10 12 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 23 24 24 25 26 26 7 9 9 8 10 10 13 17 17 14 18 18 15 19 19 16 20 20 13 15 15 14 16 16 7 11 11 8 12 12 11 21 21 12 22 22 120.0037 120.7199 119.2764 120.7201 120.0033 119.2766 121.2538 121.6555 117.0905 121.2539 121.6552 117.0907 120.5457 120.4073 119.0156 120.5456 120.4073 119.0158 121.894 119.3493 118.7262 121.8937 119.3503 118.7254 121.8933 122.1796 115.927 121.8938 122.1795 115.9266 119.0613 117.8205 123.1136 119.0613 117.82 123.114 121.4286 119.9773 118.5888 121.4286 119.977 118.5891 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 23 23 24 24 25 25 26 26 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 17 17 6 6 18 18 5 5 19 19 6 6 20 20 3 3 15 15 3 3 13 13 4 4 16 16 4 4 14 3 3 3 3 4 4 4 4 5 5 5 5 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 11 11 11 11 12 12 12 12 12 12 12 11 11 11 11 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 13 15 13 15 14 16 14 16 8 10 8 10 13 17 13 17 15 19 15 19 14 18 14 18 16 20 16 20 1 11 1 11 2 12 2 12 11 21 11 21 12 22 12 22 1 7 1 7 9 21 9 21 2 8 2 8 10 22 10 -0.2322 179.6696 179.7903 -0.3079 179.7823 -0.3171 -0.2283 179.6722 30.4403 -149.7366 -149.7368 30.0864 -179.9857 2.0709 0.1836 -177.7598 -179.8078 2.2279 0.0222 -177.9421 -179.9853 2.0705 0.1838 -177.7604 -179.8083 2.2279 0.0219 -177.9419 -179.5117 -0.3183 -1.5399 177.6534 -179.5111 -0.3182 -1.5386 177.6543 -0.1072 -179.2571 177.8693 -1.2806 -0.1071 -179.2569 177.869 -1.2808 -0.6644 -179.8671 179.4281 0.2253 -179.9201 -0.7587 -0.0128 179.1485 -0.6663 -179.8686 179.4273 0.225 -179.9187 -0.7575 -0.0126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:9,10,15,16,7,8,5,6,13,14,11,12,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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:;;;;s5;s5;s6;s5;s6;s3;s4;s1s7s11;s2s8s12;s9s11;s10s12;s7;s8;s9;s10;s15;s16;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.424721 0.000000 3.043213 9.002338 0.000000 9.002213 3.043259 9.851664 0.000000 3.992568 5.146240 4.202584 5.649372 0.000000 5.146093 3.992723 5.649375 4.202580 1.446834 0.000000 2.689198 5.371252 3.718185 6.468323 1.394833 2.461676 0.000000 5.371087 2.689293 6.468341 3.718205 2.461724 1.394917 2.912398 0.000000 4.516973 6.340344 3.696896 6.452986 1.394848 2.460461 2.415994 3.676730 0.000000 6.340284 4.517057 6.453085 3.696801 2.460532 1.394872 3.676741 2.416063 2.907703 0.000000 2.728657 7.658417 1.413067 8.439088 2.789774 4.236608 2.415989 5.081527 2.416160 5.077985 0.000000 7.658230 2.728862 8.438988 1.413164 4.236504 2.789671 5.081432 2.415984 5.077769 2.415938 7.026275 0.000000 1.727525 6.703243 2.447982 7.841545 2.415938 3.739952 1.394837 4.285153 2.789800 4.835685 1.394862 6.444423 0.000000 6.703124 1.727659 7.841545 2.447982 3.739957 2.415948 4.285164 1.394834 4.835597 2.789749 6.444504 1.394897 5.668706 0.000000 4.019333 7.502265 2.415356 7.828972 2.415952 3.739194 2.789710 4.837280 1.394937 4.280258 1.394967 6.441603 2.415992 6.095518 0.000000 7.502042 4.019471 7.828874 2.415444 3.739088 2.415850 4.837141 2.789720 4.280062 1.394737 6.441621 1.394884 6.095425 2.415994 5.663562 0.000000 2.792641 4.765932 4.582095 6.234205 2.172588 2.710096 1.087340 2.662379 3.412073 4.006171 3.389432 4.923528 2.136858 3.941657 3.876349 4.949403 0.000000 4.765801 2.792720 6.234273 4.582187 2.710269 2.172807 2.662513 1.087452 4.006275 3.412277 4.923660 3.389540 3.941703 2.136944 4.949610 3.876468 2.168913 0.000000 5.602629 6.564977 4.540324 6.224025 2.181889 2.724384 3.417426 4.020385 1.086573 2.673539 3.382042 4.935064 3.875226 4.962801 2.125843 3.951402 4.337871 4.554508 0.000000 6.564693 5.602706 6.223885 4.540358 2.724200 2.181731 4.020147 3.417389 2.673294 1.086558 4.935048 3.381904 4.962652 3.875170 3.951352 2.125790 4.554192 4.337940 2.189569 0.000000 4.891321 8.429880 2.646637 8.538877 3.396089 4.605722 3.876906 5.774654 2.146994 4.930619 2.163218 7.188624 3.406389 6.969795 1.087278 6.288229 4.963612 5.952781 2.425370 4.418763 0.000000 8.429602 4.891335 8.538757 2.646620 4.605573 3.395931 5.774452 3.876833 4.930408 2.146773 7.188624 2.163025 6.969661 3.406279 6.288214 1.087194 5.952499 4.963648 4.418793 2.425372 6.783929 0.000000 2.616253 9.320345 1.011377 10.410164 4.797143 6.227202 4.044116 6.900589 4.514823 7.144904 2.106329 9.000052 2.658410 8.290328 3.330912 8.494664 4.733497 6.534248 5.433525 7.003074 3.654522 9.260345 0.000000 4.052667 9.728279 1.011216 10.377083 4.779750 6.205680 4.524106 7.138607 4.003865 6.860651 2.111159 8.973536 3.357569 8.483301 2.614529 8.250691 5.462280 6.994147 4.664457 6.498496 2.409898 8.874946 1.752258 0.000000 9.728321 4.052827 10.377174 1.011332 6.205770 4.779842 7.138719 4.524253 6.860596 4.003844 8.973739 2.111321 8.483436 3.357691 8.250842 2.614704 6.994245 5.462507 6.498622 4.664586 8.875078 2.409963 10.992688 10.836958 0.000000 9.320364 2.616329 10.410251 1.011406 6.227288 4.797228 6.900705 4.044209 7.144862 4.514804 9.000230 2.106534 8.290440 2.658501 8.494821 3.331051 6.534353 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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 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 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 1.22406 0.97432 1.00981 1.08489 0.92643 1.79881 1.78849 1.80177 0.22725 0.22803 0.22764 0.87738 0.74693 0.90868 0.85470 0.64948 0.94934 0.74381 1.22406 0.97432 1.00981 1.08489 0.92644 1.79881 1.78849 1.80177 0.22725 0.22803 0.22764 0.87736 0.74690 0.90868 0.85473 0.64953 0.94937 1.15902 0.83143 0.80895 0.75723 0.93912 1.00296 1.21227 0.20180 0.24026 0.55447 1.15902 0.83143 0.80894 0.75732 0.93906 1.00289 1.21228 0.20183 0.24030 0.55453 1.17423 0.81383 0.75432 0.38511 0.92498 0.91843 0.81608 -0.12376 -0.26282 0.16609 1.17423 0.81383 0.75431 0.38521 0.92497 0.91840 0.81607 -0.12371 -0.26289 0.16613 1.17431 0.81392 0.74724 0.53913 0.91137 0.93672 0.79717 0.05671 0.20461 0.22039 1.17431 0.81392 0.74723 0.53920 0.91135 0.93667 0.79715 0.05677 0.20460 0.22040 1.17433 0.81398 0.75009 0.54480 0.92963 0.92735 0.78256 0.10544 0.17018 0.22568 1.17433 0.81398 0.75009 0.54469 0.92970 0.92736 0.78257 0.10539 0.17019 0.22565 1.17437 0.81398 0.76700 0.27085 0.83146 0.93791 0.81710 -0.05863 -0.33045 0.13095 1.17437 0.81398 0.76700 0.27090 0.83143 0.93791 0.81710 -0.05865 -0.33051 0.13092 1.17424 0.81391 0.73265 0.70872 0.92711 0.81683 0.88830 0.17046 -0.05597 0.25451 1.17424 0.81391 0.73264 0.70881 0.92707 0.81680 0.88827 0.17051 -0.05599 0.25451 1.17427 0.81407 0.74443 0.53336 0.93257 0.90645 0.81788 0.14972 0.10732 0.25530 1.17427 0.81407 0.74444 0.53320 0.93265 0.90651 0.81792 0.14968 0.10734 0.25525 0.51709 0.22403 0.51704 0.22413 0.52091 0.23823 0.52092 0.23821 0.51897 0.25468 0.51901 0.25459 0.49304 0.19724 0.49741 0.19627 0.49736 0.19633 0.49303 0.19725 -0.0006 -3.0083 0.0013 3.0083 -75.2349 -100.1262 -112.9211 -0.0039 -5.0899 -0.0008 20.8591 -4.0321 -16.8270 -0.0039 -5.0899 -0.0008 -0.0094 -111.8911 0.0011 0.0001 -86.3602 0.0434 -0.0061 -27.8669 0.0023 12.5778 -4751.3981 -1369.8871 -218.5570 -0.1119 -195.9690 -0.0309 -0.0041 -65.7005 -0.0012 -1189.2338 -1163.8074 -276.6404 -0.0201 -55.4987 -0.0070 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:9,10,15,16,7,8,5,6,13,14,11,12,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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:;;;;s5;s5;s6;s5;s6;s3;s4;s1s7s11;s2s8s12;s9s11;s10s12;s7;s8;s9;s10;s15;s16;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.732643 0.000000 3.048244 9.257095 0.000000 9.257087 3.048242 10.065835 0.000000 4.136132 5.328414 4.289275 5.776569 0.000000 5.328412 4.136132 5.776567 4.289277 1.487296 0.000000 2.798550 5.592204 3.750711 6.626814 1.422977 2.536337 0.000000 5.592200 2.798553 6.626816 3.750713 2.536336 1.422974 3.031903 0.000000 4.620707 6.560391 3.746402 6.636408 1.424326 2.542493 2.428899 3.786382 0.000000 6.560386 4.620710 6.636395 3.746410 2.542488 1.424325 3.786379 2.428898 3.047977 0.000000 2.801315 7.948018 1.388062 8.677830 2.901261 4.388555 2.483338 5.270592 2.469806 5.275807 0.000000 7.948016 2.801310 8.677832 1.388060 4.388559 2.901265 5.270595 2.483341 5.275819 2.469816 7.289813 0.000000 1.837117 6.930957 2.458806 8.004175 2.451160 3.818286 1.399619 4.409209 2.783641 4.953722 1.424604 6.636712 0.000000 6.930950 1.837120 8.004174 2.458809 3.818283 2.451156 4.409206 1.399618 4.953725 2.783640 6.636708 1.424601 5.797115 0.000000 4.111291 7.740164 2.464461 8.022170 2.472924 3.837809 2.815411 4.969130 1.404532 4.431396 1.427164 6.651950 2.417474 6.231049 0.000000 7.740161 4.111290 8.022163 2.464463 3.837809 2.472925 4.969130 2.815411 4.431404 1.404538 6.651944 1.427169 6.231051 2.417471 5.824921 0.000000 2.896684 4.980760 4.612842 6.378618 2.190878 2.768394 1.094655 2.771055 3.433056 4.094768 3.458400 5.100014 2.154875 4.062300 3.909216 5.067367 0.000000 4.980754 2.896688 6.378624 4.612843 2.768391 2.190871 2.771052 1.094652 4.094769 3.433051 5.100014 3.458399 4.062302 2.154873 5.067368 3.909213 2.274418 0.000000 5.715805 6.742374 4.618826 6.375682 2.181442 2.759777 3.426884 4.083245 1.095585 2.772109 3.449850 5.088856 3.878690 5.036187 2.156890 4.065480 4.350501 4.601802 0.000000 6.742384 5.715808 6.375679 4.618825 2.759787 2.181452 4.083256 3.426889 2.772123 1.095585 5.088856 3.449854 5.036199 3.878689 4.065485 2.156886 4.601814 4.350504 2.264436 0.000000 4.976971 8.675289 2.699629 8.747178 3.461294 4.713017 3.912193 5.913146 2.171474 5.094269 2.176700 7.407954 3.415687 7.112953 1.096852 6.462122 5.006065 6.076612 2.479261 4.553551 0.000000 8.675285 4.976975 8.747166 2.699636 4.713015 3.461294 5.913145 3.912194 5.094274 2.171478 7.407944 2.176709 7.112953 3.415688 6.462118 1.096854 6.076610 5.006063 4.553544 2.479250 6.973886 0.000000 2.576135 9.555734 1.017118 10.604022 4.872726 6.340643 4.064500 7.044441 4.558428 7.313505 2.091226 9.222583 2.669670 8.438250 3.379517 8.672934 4.748217 6.665593 5.504935 7.141576 3.711700 9.453785 0.000000 4.057255 10.009604 1.015126 10.627259 4.891663 6.361201 4.575246 7.322442 4.083429 7.077957 2.096856 9.243618 3.377499 8.672818 2.687698 8.478038 5.510104 7.159844 4.782083 6.688419 2.492451 9.120482 1.753524 0.000000 10.009611 4.057249 10.627256 1.015123 6.361202 4.891665 7.322449 4.575246 7.077960 4.083438 9.243614 2.096854 8.672826 3.377498 8.478034 2.687701 7.159855 5.510101 6.688403 4.782081 9.120480 2.492461 11.221742 11.126437 0.000000 9.555726 2.576128 10.604020 1.017118 6.340641 4.872724 7.044438 4.064499 7.313511 4.558433 9.222578 2.091220 8.438249 2.669670 8.672934 3.379518 6.665589 4.748214 7.141569 5.504933 9.453790 3.711708 11.077365 11.221737 1.753523 0.000000 0.8865865 0.1833068 0.1552969 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 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= 6660 LenP2D= 21562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.58D-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= 189 189 189 189 189 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1491.64071920631 -1491.68563364664 -0.044914440334 -1491.89056841256 -0.204934765914 -1491.89643979953 -0.005871386968 -1491.97007886526 -0.073639065738 -1491.97098577148 -0.000906906217 -1491.97124146491 -0.000255693430 -1491.97128775825 -0.000046293339 -1491.97129290790 -0.000005149652 -1491.97125421285 0.000038695050 -1491.97125428236 -0.000000069508 -1491.97125431392 -0.000000031562 -1491.97125442527 -0.000000111345 -1491.97125442758 -0.000000002308 -1491.97125442760 -0.000000000025 -1491.97125442761 -0.000000000014 -1491.97125442760 0.000000000018 -1491.97125443 17 1.487532977394e+03 -5.906694823136e+03 1.732584581214e+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. -2.23598882e-04 -1.18357576e+00 5.18551881e-04 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 -0.026055620 0.036505994 -0.009258910 0.026022094 0.036434038 0.009242859 0.014371018 0.004394587 -0.001478532 -0.014362551 0.004293271 0.001454104 0.008115639 0.000836458 -0.000210803 -0.008065912 0.000903940 0.000227310 -0.010765573 0.008171489 -0.001836580 0.010705220 0.008172923 0.001853175 -0.016383890 -0.012325536 0.003655464 0.016169618 -0.012291551 -0.003644131 -0.051611800 -0.005598348 0.002850227 0.051723648 -0.005464469 -0.002821011 0.030234659 -0.017873639 0.004610288 -0.030204531 -0.017840320 -0.004611246 0.013988462 -0.012506650 0.002484541 -0.013865183 -0.012525878 -0.002490042 0.003480684 0.002637534 -0.001358842 -0.003450838 0.002570909 0.001331567 0.006329591 -0.001970145 0.000826222 -0.006316590 -0.001987884 -0.000833298 -0.005328667 -0.003210958 0.001361943 0.005354370 -0.003261969 -0.001375035 -0.003891257 0.002838154 -0.000553830 -0.001854127 -0.001905090 0.000514423 0.001801840 -0.001820606 -0.000489870 0.003859695 0.002823746 0.000550007 0.051723648 0.013828063 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1491.99211836150 -1491.99229564256 -0.000177281057 -1491.99225508850 0.000040554055 -1491.99231595896 -0.000060870461 -1491.99231739896 -0.000001439997 -1491.99231774218 -0.000000343225 -1491.99231776501 -0.000000022829 -1491.99231776700 -0.000000001985 -1491.99231776750 -0.000000000497 -1491.99231776760 -0.000000000102 -1491.99231776756 0.000000000041 -1491.99231777 11 1.486465868573e+03 -5.851781377673e+03 1.705751554901e+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. 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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 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 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 1.22403 0.97457 1.01033 1.08423 0.93471 1.79760 1.78827 1.80175 0.22774 0.22859 0.22800 0.85691 0.73708 0.90415 0.87180 0.70227 0.96980 0.74383 1.22403 0.97457 1.01033 1.08423 0.93471 1.79760 1.78827 1.80175 0.22774 0.22859 0.22800 0.85691 0.73708 0.90415 0.87180 0.70227 0.96980 1.15901 0.83142 0.81076 0.75052 0.94621 1.00669 1.20663 0.18961 0.24262 0.53922 1.15901 0.83142 0.81076 0.75052 0.94621 1.00668 1.20664 0.18961 0.24261 0.53923 1.17432 0.81392 0.74948 0.44515 0.90058 0.90084 0.81188 -0.12517 -0.23005 0.17723 1.17432 0.81392 0.74948 0.44515 0.90058 0.90084 0.81188 -0.12517 -0.23006 0.17724 1.17434 0.81397 0.74817 0.55138 0.90373 0.93043 0.79162 0.05732 0.19764 0.22471 1.17434 0.81397 0.74817 0.55138 0.90373 0.93044 0.79162 0.05732 0.19764 0.22471 1.17437 0.81402 0.75021 0.55523 0.91986 0.91789 0.77675 0.09311 0.16531 0.22931 1.17437 0.81402 0.75021 0.55523 0.91985 0.91790 0.77675 0.09312 0.16530 0.22931 1.17439 0.81405 0.76601 0.29381 0.83852 0.92422 0.80721 -0.04830 -0.29810 0.14174 1.17439 0.81405 0.76601 0.29381 0.83852 0.92422 0.80721 -0.04830 -0.29809 0.14174 1.17442 0.81392 0.73224 0.73899 0.90427 0.76733 0.87926 0.13110 -0.05421 0.25388 1.17442 0.81392 0.73224 0.73899 0.90427 0.76733 0.87926 0.13109 -0.05422 0.25388 1.17431 0.81413 0.74378 0.53695 0.91986 0.89397 0.81944 0.13460 0.10632 0.26257 1.17431 0.81413 0.74378 0.53695 0.91985 0.89397 0.81944 0.13460 0.10632 0.26257 0.51251 0.23063 0.51251 0.23063 0.51674 0.25061 0.51674 0.25061 0.51453 0.26596 0.51453 0.26596 0.48780 0.19363 0.49498 0.19604 0.49498 0.19604 0.48780 0.19363 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 -0.085649 -0.085652 -0.682702 -0.682699 0.381829 0.381832 -0.393312 -0.393313 -0.396064 -0.396068 0.586447 0.586439 -0.341193 -0.341185 -0.405928 -0.405927 0.256857 0.256859 0.232650 0.232650 0.219511 0.219510 0.318574 0.308980 0.308980 0.318574 0.00000 -5.15243186e-06 -1.41713390e+00 1.05218322e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -3.6020 0.0003 3.6020 -70.8852 -102.2658 -113.9261 -0.0007 -5.9783 -0.0004 24.8072 -6.5734 -18.2338 -0.0007 -5.9783 -0.0004 -0.0008 -116.4620 -0.0057 0.0009 -100.9486 0.0077 -0.0018 -28.8372 -0.0016 11.5608 -4870.1608 -1428.9366 -225.9830 -0.0135 -224.9840 0.0058 0.0023 -72.1520 0.0028 -1283.4613 -1240.8600 -286.9171 -0.0081 -60.2519 0.0050 0 -1491.9923178 3.939E-9 4.793E-4 18.4435112,-4.8871571,-13.5563541,-0.0004924,-4.4447081,-0.000275 C01 [X(C12H10Cl2N2)] -0.0000052 -1.4171339 0.0001052 @ -0.000157808 0.000570678 -0.000135730 0.000157083 0.000570534 0.000135341 -0.000615696 -0.000260808 0.000171289 0.000615127 -0.000257960 -0.000167981 0.000217601 -0.000539150 0.000105245 -0.000220839 -0.000541934 -0.000105718 0.000218921 0.000750580 -0.000175904 -0.000217679 0.000750296 0.000174811 0.000790635 0.000432999 -0.000128688 -0.000782595 0.000432378 0.000128162 0.001207219 0.000820269 -0.000303243 -0.001211304 0.000814009 0.000300566 -0.000073305 -0.001783582 0.000442068 0.000075631 -0.001780832 -0.000441007 -0.000715108 0.000068498 0.000037492 0.000712656 0.000070155 -0.000036449 -0.000126645 -0.000136237 0.000061134 0.000125898 -0.000134550 -0.000059939 -0.000277210 -0.000012193 0.000017691 0.000275898 -0.000011371 -0.000017222 0.000210537 0.000025084 -0.000035581 -0.000210637 0.000026382 0.000035675 0.000113597 0.000022104 -0.000028277 0.000095862 0.000042219 -0.000046189 -0.000094812 0.000040598 0.000044621 -0.000113029 0.000021835 0.000027834 243.04779999999988 AuxInfo=1/0/N:9,10,15,16,7,8,5,6,13,14,11,12,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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:;;;;s5;s5;s6;s5;s6;s3;s4;s1s7s11;s2s8s12;s9s11;s10s12;s7;s8;s9;s10;s15;s16;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000007070 EM64L-G09RevD.01 14-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:9,10,15,16,7,8,5,6,13,14,11,12,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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:;;;;s5;s5;s6;s5;s6;s3;s4;s1s7s11;s2s8s12;s9s11;s10s12;s7;s8;s9;s10;s15;s16;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15753.inp" -scrdir="/scratch/" chk=000007070-Freq.chk nprocshared=8 mem=21GB #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 000007070 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| 0.001776 0.000479 0.015619 0.005216 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.415083e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1167.5716809628 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:9,10,15,16,7,8,5,6,13,14,11,12,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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:;;;;s5;s5;s6;s5;s6;s3;s4;s1s7s11;s2s8s12;s9s11;s10s12;s7;s8;s9;s10;s15;s16;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.732643 0.000000 3.048244 9.257095 0.000000 9.257086 3.048242 10.065834 0.000000 4.136131 5.328414 4.289274 5.776569 0.000000 5.328411 4.136132 5.776566 4.289277 1.487296 0.000000 2.798550 5.592203 3.750711 6.626813 1.422977 2.536336 0.000000 5.592200 2.798553 6.626815 3.750714 2.536336 1.422974 3.031903 0.000000 4.620707 6.560391 3.746402 6.636407 1.424326 2.542493 2.428899 3.786381 0.000000 6.560386 4.620710 6.636395 3.746409 2.542489 1.424326 3.786379 2.428899 3.047977 0.000000 2.801315 7.948018 1.388062 8.677829 2.901261 4.388554 2.483339 5.270592 2.469806 5.275807 0.000000 7.948015 2.801310 8.677831 1.388060 4.388559 2.901265 5.270594 2.483341 5.275819 2.469816 7.289812 0.000000 1.837117 6.930956 2.458806 8.004174 2.451160 3.818285 1.399619 4.409208 2.783641 4.953722 1.424603 6.636712 0.000000 6.930950 1.837120 8.004174 2.458808 3.818283 2.451156 4.409206 1.399619 4.953725 2.783640 6.636708 1.424601 5.797115 0.000000 4.111290 7.740164 2.464460 8.022170 2.472924 3.837809 2.815412 4.969130 1.404533 4.431397 1.427164 6.651951 2.417473 6.231050 0.000000 7.740161 4.111289 8.022163 2.464462 3.837810 2.472926 4.969130 2.815412 4.431404 1.404538 6.651945 1.427168 6.231051 2.417470 5.824922 0.000000 2.896684 4.980761 4.612841 6.378618 2.190877 2.768393 1.094654 2.771055 3.433055 4.094768 3.458400 5.100014 2.154875 4.062301 3.909216 5.067367 0.000000 4.980754 2.896688 6.378623 4.612842 2.768390 2.190871 2.771051 1.094651 4.094768 3.433051 5.100013 3.458399 4.062301 2.154874 5.067367 3.909213 2.274418 0.000000 5.715804 6.742373 4.618826 6.375682 2.181441 2.759776 3.426884 4.083244 1.095585 2.772109 3.449850 5.088855 3.878689 5.036186 2.156890 4.065480 4.350500 4.601801 0.000000 6.742384 5.715807 6.375679 4.618824 2.759787 2.181452 4.083257 3.426889 2.772124 1.095585 5.088856 3.449854 5.036198 3.878688 4.065486 2.156886 4.601814 4.350504 2.264436 0.000000 4.976971 8.675290 2.699628 8.747178 3.461294 4.713017 3.912193 5.913147 2.171475 5.094270 2.176700 7.407955 3.415687 7.112954 1.096852 6.462123 5.006064 6.076611 2.479262 4.553552 0.000000 8.675285 4.976974 8.747165 2.699636 4.713016 3.461295 5.913145 3.912195 5.094274 2.171478 7.407944 2.176708 7.112952 3.415688 6.462119 1.096854 6.076611 5.006063 4.553544 2.479249 6.973887 0.000000 2.576135 9.555735 1.017119 10.604022 4.872726 6.340643 4.064501 7.044441 4.558429 7.313506 2.091227 9.222583 2.669671 8.438251 3.379518 8.672935 4.748218 6.665593 5.504936 7.141577 3.711700 9.453786 0.000000 4.057254 10.009604 1.015125 10.627258 4.891663 6.361200 4.575246 7.322442 4.083429 7.077958 2.096856 9.243617 3.377499 8.672818 2.687698 8.478038 5.510103 7.159843 4.782083 6.688419 2.492450 9.120482 1.753524 0.000000 10.009611 4.057249 10.627256 1.015123 6.361203 4.891665 7.322449 4.575247 7.077960 4.083438 9.243615 2.096855 8.672825 3.377498 8.478035 2.687701 7.159855 5.510101 6.688403 4.782081 9.120481 2.492461 11.221743 11.126437 0.000000 9.555726 2.576128 10.604019 1.017118 6.340642 4.872724 7.044438 4.064499 7.313511 4.558433 9.222578 2.091221 8.438249 2.669669 8.672935 3.379517 6.665589 4.748214 7.141568 5.504933 9.453790 3.711708 11.077366 11.221737 1.753523 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:9,10,15,16,7,8,5,6,13,14,11,12,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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:;;;;s5;s5;s6;s5;s6;s3;s4;s1s7s11;s2s8s12;s9s11;s10s12;s7;s8;s9;s10;s15;s16;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8865867 0.1833068 0.1552969 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= 6660 LenP2D= 21562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.58D-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= 189 189 189 189 189 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1491.70207777347 -1491.73176308036 -0.029685306892 -1491.90576777610 -0.174004695737 -1491.28502354799 0.620744228112 -1491.91791907946 -0.632895531473 -1491.99193583817 -0.074016758708 -1491.99227476784 -0.000338929675 -1491.99229370768 -0.000018939841 -1491.99230658967 -0.000012881986 -1491.99231544847 -0.000008858799 -1491.99231541221 0.000000036252 -1491.99231547836 -0.000000066141 -1491.99231564102 -0.000000162659 -1491.99231566771 -0.000000026691 -1491.99231566821 -0.000000000504 -1491.99231566819 0.000000000017 -1491.99231566825 -0.000000000055 -1491.99231567 17 1.486465892050e+03 -5.851781532119e+03 1.705751643438e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329973. IVT= 136914 IEndB= 136914 NGot= 2818572288 MDV= 2632064904 LenX= 2632064904 LenY= 2632026047 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= 2818571828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200963. 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= 9.14D+02 2.36D+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= 1.31D+02 3.50D+00. 78 vectors produced by pass 2 Test12= 1.05D-14 1.23D-09 XBig12= 6.32D-01 1.10D-01. 78 vectors produced by pass 3 Test12= 1.05D-14 1.23D-09 XBig12= 6.49D-04 2.74D-03. 63 vectors produced by pass 4 Test12= 1.05D-14 1.23D-09 XBig12= 1.58D-07 3.84D-05. 12 vectors produced by pass 5 Test12= 1.05D-14 1.23D-09 XBig12= 2.61D-11 7.31D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.23D-09 XBig12= 6.99D-15 9.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 390 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.217 0.000 170.811 -8.706 0.000 71.356 581.432 0.001 357.027 -21.244 0.000 111.426 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1032.900S 2017-04-14T09:30:58.000+02:00 -100.70322 -100.70322 -14.01388 -14.01388 -9.96252 -9.96251 -9.95713 -9.95712 -9.91243 -9.91229 -9.91085 -9.91084 -9.90821 -9.90821 -9.90606 -9.90605 -9.18220 -9.18219 -7.00760 -7.00760 -6.99444 -6.99443 -6.99409 -6.99408 -0.85392 -0.85359 -0.79229 -0.78565 -0.76565 -0.74722 -0.69267 -0.66894 -0.66571 -0.64319 -0.57671 -0.56245 -0.55341 -0.52181 -0.48714 -0.48611 -0.47991 -0.47134 -0.44499 -0.41206 -0.39971 -0.39751 -0.38927 -0.38258 -0.37635 -0.36545 -0.35986 -0.35643 -0.32367 -0.32135 -0.30465 -0.29634 -0.28863 -0.28862 -0.27360 -0.27179 -0.26210 -0.22132 -0.21895 -0.19360 -0.16141 -0.04707 -0.04196 -0.03507 -0.01593 -0.01512 0.00863 0.06081 0.06241 0.09043 0.10076 0.10872 0.11121 0.12304 0.12343 0.13999 0.14607 0.16304 0.17302 0.17448 0.20572 0.20831 0.21124 0.22073 0.22230 0.23863 0.25340 0.26928 0.28512 0.28720 0.29476 0.30425 0.32309 0.32924 0.32929 0.33105 0.33984 0.33986 0.36387 0.36466 0.36808 0.37597 0.37767 0.38084 0.38148 0.40179 0.40284 0.41823 0.42144 0.42527 0.43433 0.43792 0.44925 0.46281 0.46903 0.47134 0.48445 0.50095 0.50804 0.50928 0.52517 0.54423 0.54913 0.55753 0.56885 0.61414 0.62866 0.62996 0.64264 0.65141 0.67316 0.69091 0.69513 0.69802 0.70447 0.71140 0.72575 0.79260 0.80156 0.81429 0.82314 0.83328 0.84954 0.88234 0.88923 0.93191 0.94033 0.94989 0.96327 0.99075 0.99794 1.03201 1.04133 1.06056 1.08794 1.13468 1.15413 1.16274 1.17845 1.19190 1.20336 1.21016 1.32204 1.32826 1.39784 1.42377 1.44686 1.45662 5.87797 5.87855 5.91209 5.91672 5.92484 5.92616 8.81588 8.84345 22.24340 22.41748 22.53508 22.56880 22.58031 22.62385 22.63512 22.70825 22.71008 22.71408 22.77255 22.80445 31.48702 31.48968 217.71698 217.74903 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 -0.085655 -0.085658 -0.682686 -0.682683 0.381834 0.381836 -0.393292 -0.393293 -0.396067 -0.396071 0.586426 0.586418 -0.341205 -0.341198 -0.405908 -0.405907 0.256844 0.256846 0.232647 0.232647 0.219507 0.219506 0.318575 0.308980 0.308981 0.318575 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 -0.085655 -0.085658 -0.055131 -0.055127 0.381834 0.381836 -0.136448 -0.136447 -0.163420 -0.163424 0.586426 0.586418 -0.341205 -0.341198 -0.186401 -0.186401 0.00000 1.65411695e-06 -1.41713467e+00 9.45577323e-05 3.11216711e+02 1.47400735e-04 1.70810835e+02 -8.70565163e+00 -1.33407915e-04 7.13557783e+01 -4.4525 -0.0008 -0.0005 0.0011 3.7299 5.7386 35.4127 56.3612 69.5413 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 35.4061 56.3510 69.5413 136.6499 151.3469 190.8009 206.3602 225.7845 268.5435 275.7093 298.4353 351.5909 369.2783 372.6250 390.0852 419.4344 427.1792 427.6840 452.0469 453.2782 462.8128 490.4020 547.2639 567.6862 607.6752 660.7626 680.1913 716.1187 722.5060 729.2425 808.4362 815.0803 829.1624 860.6498 871.9976 885.2131 936.2140 940.0349 1000.7571 1016.0476 1036.0345 1039.8998 1050.1496 1160.4397 1167.2610 1261.7418 1267.5731 1295.9889 1325.8213 1338.1204 1350.2027 1370.1690 1426.9513 1427.7160 1498.4263 1533.8250 1542.8630 1558.3455 1616.3725 1618.0493 1643.1891 1645.9090 3120.0477 3121.6328 3146.1845 3150.1002 3153.9010 3157.6258 3554.3007 3555.1367 3701.5914 3701.6177 7.8171 5.2155 8.8219 4.9535 5.0944 5.7271 10.9250 5.7435 4.8710 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