Gaussian 09 GINC-KIMIK2026 CBGUSER 000066538 EM64L-G09RevD.01 30-May-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:15,16,9,10,13,14,11,12,5,6,7,8,1,2,3,4/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;s1s5;s2s6;s5;s6;s3;s4;s7s11;s8s12;s9s11;s10s12;s9;s10;s13;s14;s15;s16;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22198.inp" -scrdir="/scratch/" chk=000066538.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066538 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 8 9 9 10 10 11 11 12 12 13 14 15 16 7 8 11 23 24 12 25 26 6 7 9 8 10 13 14 15 17 16 18 13 15 14 16 19 20 21 22 1.7298 1.7297 1.4104 1.0113 1.0113 1.4103 1.0113 1.0114 1.4509 1.3948 1.3949 1.3948 1.3949 1.3948 1.3949 1.3948 1.0877 1.3948 1.0877 1.3949 1.3949 1.3949 1.395 1.088 1.0882 1.0869 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 5 2 2 6 5 5 15 6 6 16 3 3 13 4 4 14 7 7 11 8 8 12 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 5 13 13 6 14 14 15 17 17 16 18 18 13 15 15 14 16 16 11 19 19 12 20 20 11 21 21 12 22 22 120.033 120.045 119.9219 120.0314 120.0445 119.9241 121.8424 118.1537 120.0038 121.8372 118.154 120.0088 121.9633 118.0369 119.9998 121.9702 118.038 119.9918 119.9964 121.0922 118.9114 119.9966 121.0922 118.9112 120.0271 119.9761 119.9968 120.0318 119.9713 119.997 120.0 120.2544 119.7457 120.0043 120.2583 119.7374 120.0032 119.3086 120.6881 120.0014 119.3025 120.6961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 5 5 2 2 6 6 5 5 17 17 6 6 18 18 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 1 13 1 13 15 17 15 17 2 14 2 14 16 18 16 18 11 19 11 19 12 20 12 20 11 21 11 21 12 22 12 22 7 19 7 19 9 21 9 21 8 20 8 20 10 22 10 22 -179.9723 0.0263 -0.0327 179.9659 -179.9868 0.0151 -0.0089 179.993 -89.9714 90.0082 90.0099 -90.0104 -0.0302 179.9844 179.9888 0.0034 -179.9985 -0.0077 -0.0168 179.974 -0.0357 179.9894 179.9851 0.0101 -179.9935 -0.0049 -0.0134 179.9751 -179.9759 0.0097 0.0101 179.9957 -179.9759 0.0245 0.0 -179.9996 0.0167 179.9947 -179.9742 0.0037 0.0067 179.9945 -179.9821 0.0057 179.9884 0.0028 -0.0101 -179.9958 179.9981 0.0205 -0.0033 -179.9809 179.9952 -0.0053 -0.0067 179.9928 -179.9985 0.0139 0.0034 -179.9842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6863 LenP2D= 22347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.52D-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) 0.01408 0.01538 0.01554 0.01555 0.01557 0.01906 0.01907 0.01972 0.01973 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02160 0.14227 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16013 0.16105 0.16693 0.22370 0.22544 0.23485 0.23771 0.24616 0.24998 0.25000 0.25000 0.25008 0.25045 0.25093 0.27427 0.32534 0.35033 0.35058 0.35075 0.35111 0.35168 0.35200 0.38554 0.42112 0.42204 0.42812 0.42915 0.43945 0.44282 0.45739 0.45748 0.45755 0.45761 0.46086 0.46476 0.46479 0.46485 0.46494 0.46512 0.46700 0.50897 RFO step: Lambda=-8.38835261D-06. 1 2 3 0.00202731 0.00000303 0.00000000 0.00000207 0.00000113 0.00000113 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 3.45522 3.45521 2.63538 1.91891 1.91892 2.63538 1.91891 1.91892 2.82981 2.67644 2.68566 2.67644 2.68566 2.65408 2.65408 2.65762 2.07084 2.65762 2.07084 2.69197 2.69463 2.69197 2.69462 2.06944 2.06943 2.07210 2.07210 2.10706 2.11211 2.06371 2.10706 2.11211 2.06371 2.15326 2.11032 2.01955 2.15326 2.11031 2.01955 2.08390 2.04276 2.15653 2.08390 2.04276 2.15652 2.13988 2.05805 2.08522 2.13988 2.05805 2.08522 2.10367 2.11283 2.06668 2.10367 2.11283 2.06668 2.08581 2.09323 2.10414 2.08581 2.09322 2.10415 2.09791 2.09375 2.09151 2.09791 2.09376 2.09150 3.12876 -0.01328 0.01419 -3.12785 3.12868 -0.01336 0.01429 -3.12776 -1.56905 1.58525 1.58525 -1.54363 0.00937 -3.13379 3.13886 -0.00429 3.13332 -0.01731 0.00351 3.13606 0.00934 -3.13379 3.13884 -0.00429 3.13332 -0.01733 0.00350 3.13604 3.14045 0.00195 0.00039 -3.13811 3.14048 0.00194 0.00039 -3.13815 0.00113 3.13670 -3.13129 0.00427 0.00113 3.13669 -3.13127 0.00429 -3.13762 0.00087 0.00441 -3.14029 3.13688 0.00131 -0.00515 -3.14072 -3.13763 0.00089 0.00440 -3.14026 3.13689 0.00132 -0.00515 -3.14072 0.00031 0.00031 0.00027 -0.00005 -0.00001 0.00027 -0.00005 -0.00001 -0.00131 -0.00058 0.00007 -0.00059 0.00007 -0.00012 -0.00012 -0.00013 -0.00013 -0.00013 -0.00013 -0.00036 -0.00051 -0.00036 -0.00051 -0.00015 -0.00015 -0.00006 -0.00006 -0.00003 -0.00004 0.00008 -0.00003 -0.00004 0.00008 0.00018 -0.00019 0.00001 0.00018 -0.00019 0.00001 0.00005 -0.00025 0.00020 0.00005 -0.00025 0.00020 -0.00025 0.00032 -0.00007 -0.00025 0.00032 -0.00007 -0.00001 -0.00015 0.00016 -0.00001 -0.00015 0.00016 -0.00022 0.00018 0.00004 -0.00022 0.00018 0.00004 0.00010 -0.00009 -0.00001 0.00010 -0.00009 -0.00001 -0.00002 -0.00003 0.00003 0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00005 0.00002 0.00002 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00004 0.00000 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00293 0.00293 -0.00034 0.00003 -0.00001 -0.00035 0.00003 0.00000 -0.00143 -0.00051 0.00013 -0.00051 0.00013 -0.00068 -0.00068 -0.00043 0.00001 -0.00043 0.00001 0.00021 -0.00001 0.00021 -0.00001 -0.00025 -0.00025 -0.00010 -0.00010 0.00040 0.00024 -0.00067 0.00040 0.00024 -0.00067 0.00053 0.00046 -0.00099 0.00053 0.00046 -0.00099 -0.00059 -0.00079 0.00138 -0.00059 -0.00079 0.00139 0.00015 -0.00026 0.00010 0.00015 -0.00026 0.00010 0.00028 0.00007 -0.00035 0.00028 0.00007 -0.00035 -0.00059 0.00024 0.00035 -0.00060 0.00025 0.00035 0.00040 0.00000 -0.00040 0.00040 0.00000 -0.00040 -0.00066 -0.00083 0.00091 0.00074 -0.00066 -0.00082 0.00089 0.00072 0.00040 0.00061 0.00061 0.00083 -0.00017 0.00004 -0.00036 -0.00016 -0.00007 -0.00026 0.00012 -0.00007 -0.00017 0.00004 -0.00037 -0.00016 -0.00007 -0.00026 0.00012 -0.00007 0.00028 0.00020 0.00008 0.00000 0.00028 0.00020 0.00008 0.00000 0.00000 0.00000 0.00019 0.00019 -0.00001 -0.00001 0.00019 0.00019 -0.00012 -0.00004 0.00005 0.00013 0.00008 0.00008 -0.00009 -0.00008 -0.00011 -0.00003 0.00005 0.00013 0.00008 0.00008 -0.00008 -0.00008 -0.00042 -0.00041 0.00080 -0.00012 0.00001 0.00080 -0.00012 0.00001 -0.00239 -0.00086 0.00025 -0.00086 0.00025 0.00025 0.00025 0.00008 -0.00035 0.00009 -0.00035 -0.00085 -0.00100 -0.00085 -0.00100 -0.00024 -0.00023 -0.00005 -0.00005 -0.00050 -0.00042 0.00086 -0.00050 -0.00042 0.00086 0.00047 -0.00103 0.00058 0.00047 -0.00103 0.00058 0.00045 -0.00060 0.00015 0.00045 -0.00060 0.00015 -0.00102 0.00181 -0.00079 -0.00102 0.00181 -0.00079 -0.00021 -0.00061 0.00082 -0.00021 -0.00061 0.00082 -0.00076 0.00085 -0.00009 -0.00076 0.00086 -0.00010 0.00024 -0.00045 0.00022 0.00024 -0.00046 0.00022 -0.00123 -0.00129 0.00134 0.00127 -0.00119 -0.00127 0.00132 0.00125 0.00325 0.00154 0.00154 -0.00016 -0.00120 -0.00149 0.00041 0.00012 0.00128 0.00188 -0.00030 0.00031 -0.00118 -0.00150 0.00043 0.00011 0.00128 0.00190 -0.00030 0.00032 -0.00003 -0.00033 0.00025 -0.00004 -0.00006 -0.00032 0.00026 -0.00001 0.00010 0.00048 -0.00052 -0.00014 0.00011 0.00050 -0.00053 -0.00014 -0.00051 -0.00022 -0.00045 -0.00015 0.00035 -0.00003 0.00028 -0.00010 -0.00052 -0.00025 -0.00044 -0.00017 0.00034 -0.00004 0.00026 -0.00012 0.00251 0.00252 0.00045 -0.00009 0.00000 0.00045 -0.00009 0.00000 -0.00381 -0.00136 0.00038 -0.00136 0.00038 -0.00043 -0.00043 -0.00034 -0.00034 -0.00034 -0.00034 -0.00065 -0.00101 -0.00065 -0.00101 -0.00048 -0.00048 -0.00015 -0.00015 -0.00010 -0.00019 0.00019 -0.00010 -0.00019 0.00019 0.00100 -0.00057 -0.00041 0.00100 -0.00057 -0.00041 -0.00014 -0.00139 0.00153 -0.00014 -0.00139 0.00153 -0.00087 0.00156 -0.00068 -0.00087 0.00156 -0.00069 0.00007 -0.00054 0.00047 0.00007 -0.00054 0.00047 -0.00136 0.00110 0.00026 -0.00136 0.00110 0.00026 0.00064 -0.00045 -0.00018 0.00064 -0.00046 -0.00018 -0.00189 -0.00213 0.00225 0.00201 -0.00185 -0.00209 0.00221 0.00197 0.00364 0.00215 0.00216 0.00067 -0.00136 -0.00145 0.00005 -0.00004 0.00121 0.00162 -0.00018 0.00024 -0.00135 -0.00146 0.00006 -0.00005 0.00121 0.00164 -0.00018 0.00025 0.00024 -0.00012 0.00033 -0.00004 0.00023 -0.00012 0.00033 -0.00001 0.00010 0.00048 -0.00033 0.00005 0.00011 0.00049 -0.00034 0.00004 -0.00063 -0.00026 -0.00040 -0.00003 0.00042 0.00005 0.00019 -0.00018 -0.00063 -0.00028 -0.00039 -0.00004 0.00042 0.00004 0.00018 -0.00020 3.45773 3.45773 2.63583 1.91882 1.91892 2.63583 1.91882 1.91892 2.82599 2.67508 2.68604 2.67508 2.68604 2.65365 2.65365 2.65728 2.07051 2.65728 2.07051 2.69132 2.69361 2.69132 2.69361 2.06895 2.06895 2.07195 2.07195 2.10696 2.11192 2.06390 2.10696 2.11192 2.06390 2.15425 2.10975 2.01913 2.15426 2.10975 2.01913 2.08375 2.04137 2.15806 2.08375 2.04137 2.15806 2.13901 2.05960 2.08454 2.13901 2.05961 2.08454 2.10374 2.11229 2.06715 2.10374 2.11229 2.06715 2.08446 2.09433 2.10440 2.08446 2.09432 2.10440 2.09855 2.09330 2.09133 2.09855 2.09330 2.09133 3.12687 -0.01540 0.01644 -3.12583 3.12684 -0.01545 0.01650 -3.12579 -1.56540 1.58741 1.58741 -1.54296 0.00801 -3.13524 3.13891 -0.00434 3.13453 -0.01569 0.00333 3.13630 0.00799 -3.13525 3.13890 -0.00434 3.13453 -0.01569 0.00333 3.13629 3.14070 0.00182 0.00072 -3.13815 3.14071 0.00182 0.00073 -3.13816 0.00123 3.13717 -3.13162 0.00432 0.00124 3.13718 -3.13161 0.00433 -3.13825 0.00061 0.00401 -3.14032 3.13730 0.00135 -0.00496 -3.14091 -3.13826 0.00061 0.00401 -3.14030 3.13731 0.00136 -0.00497 -3.14092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001308 0.000191 0.006415 0.002027 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.230634e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 14 15 16 7 8 11 23 24 12 25 26 6 7 9 8 10 13 14 15 17 16 18 13 15 14 16 19 20 21 22 1.8284 1.8284 1.3946 1.0154 1.0154 1.3946 1.0154 1.0154 1.4975 1.4163 1.4212 1.4163 1.4212 1.4045 1.4045 1.4064 1.0958 1.4064 1.0958 1.4245 1.4259 1.4245 1.4259 1.0951 1.0951 1.0965 1.0965 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0013|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 1 1 5 2 2 6 5 5 15 6 6 16 3 3 13 4 4 14 7 7 11 8 8 12 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 5 13 13 6 14 14 15 17 17 16 18 18 13 15 15 14 16 16 11 19 19 12 20 20 11 21 21 12 22 22 120.7256 121.0148 118.2421 120.7254 121.0148 118.2421 123.3726 120.9123 115.7115 123.3727 120.9121 115.7115 119.3985 117.0416 123.5598 119.3985 117.0418 123.5597 122.606 117.9175 119.4746 122.606 117.9175 119.4745 120.5317 121.0562 118.4121 120.5315 121.0562 118.4123 119.5082 119.9331 120.5584 119.5082 119.9328 120.5588 120.2014 119.9631 119.8346 120.2014 119.9635 119.8342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 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 1 1 5 5 2 2 6 6 5 5 17 17 6 6 18 18 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 1 13 1 13 15 17 15 17 2 14 2 14 16 18 16 18 11 19 11 19 12 20 12 20 11 21 11 21 12 22 12 22 7 19 7 19 9 21 9 21 8 20 8 20 10 22 10 179.265 -0.7606 0.8132 -179.2123 179.2604 -0.7658 0.8187 -179.2075 -89.8997 90.8283 90.8284 -88.4436 0.5369 -179.5527 179.8435 -0.2461 179.5261 -0.9916 0.201 179.6833 0.5354 -179.5528 179.8422 -0.246 179.526 -0.9927 0.2008 179.6821 179.9346 0.1117 0.0222 -179.8007 179.9363 0.111 0.0225 -179.8027 0.0648 179.7194 -179.4097 0.2449 0.0649 179.7192 -179.4086 0.2457 -179.7722 0.0496 0.2527 -179.9255 179.7299 0.0748 -0.2952 -179.9502 -179.7731 0.051 0.2524 -179.9235 179.7306 0.0759 -0.295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:15,16,9,10,13,14,11,12,5,6,7,8,1,2,3,4/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;s1s5;s2s6;s5;s6;s3;s4;s7s11;s8s12;s9s11;s10s12;s9;s10;s13;s14;s15;s16;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.114912 0.000000 5.109657 6.253275 0.000000 6.253186 5.109588 9.848387 0.000000 2.737228 3.084977 4.200064 5.650263 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2.415871 4.582348 2.789805 4.522626 1.394775 6.419838 1.394952 5.886985 2.416014 5.840542 0.000000 4.903414 3.807963 4.570862 6.146172 2.167011 2.663969 3.409001 3.365708 1.087739 3.329819 3.394264 4.851786 3.877343 4.421477 2.143717 4.394138 0.000000 3.808040 4.903414 6.146263 4.570763 2.663976 2.167012 3.365757 3.409047 3.329805 1.087737 4.851797 3.394298 4.421539 3.877334 4.394076 2.143714 3.480212 0.000000 2.817852 5.367155 2.654950 8.608229 3.403596 4.641929 2.158305 5.441530 3.877727 5.382293 2.153024 7.247063 1.087990 6.715403 3.400304 6.667445 4.965293 5.205144 0.000000 5.367300 2.818032 8.608534 2.654848 4.642130 3.403789 5.441814 2.158575 5.382490 3.877884 7.247265 2.153018 6.715581 1.088155 6.667674 3.400409 5.205313 4.965447 7.460149 0.000000 5.605815 5.321357 2.669800 8.503527 3.396194 4.587893 3.876570 5.374736 2.147338 5.316657 2.162119 7.152833 3.405630 6.629109 1.086936 6.582015 2.452723 5.154011 4.303652 7.370649 0.000000 5.321303 5.605845 8.503551 2.669848 4.587852 3.396176 5.374729 3.876704 5.316630 2.147289 7.152775 2.162269 6.629064 3.405690 6.581937 1.086956 5.154029 2.452627 7.370360 4.303804 7.282589 0.000000 6.023982 6.762937 1.011340 10.375774 4.786761 6.211622 4.518017 7.038864 4.022147 6.970937 2.107107 8.973781 3.343086 8.397514 2.634628 8.340571 4.712543 6.673053 3.662314 9.129822 2.443314 9.022419 0.000000 5.168867 6.775344 1.011271 10.407088 4.787337 6.225428 4.023238 7.056910 4.517990 6.988651 2.107174 9.001024 2.635802 8.422090 3.342619 8.364905 5.456927 6.686782 2.427265 9.155980 3.676912 9.048082 1.750943 0.000000 6.762662 6.023844 10.375682 1.011296 6.211432 4.786574 7.038712 4.517977 6.970797 4.021948 8.973594 2.106967 8.397299 3.342944 8.340409 2.634429 6.672970 4.712345 9.129364 3.662170 9.022363 2.443257 10.898389 10.930769 0.000000 6.775207 5.168852 10.407197 1.011383 6.225435 4.787345 7.056949 4.023342 6.988716 4.518013 9.001033 2.107172 8.422045 2.635795 8.364967 3.342654 6.686892 5.456954 9.155703 2.427107 9.048252 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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 0.74381 1.22405 0.97447 1.00955 1.08775 0.92326 1.80019 1.79429 1.79441 0.22708 0.22780 0.22779 0.89577 0.81800 0.81950 0.87504 0.78158 0.78265 0.74381 1.22405 0.97447 1.00954 1.08775 0.92324 1.80019 1.79428 1.79442 0.22708 0.22780 0.22779 0.89579 0.81784 0.81968 0.87502 0.78123 0.78291 1.15902 0.83143 0.80883 0.75841 0.94069 1.10775 1.10751 0.20082 0.39900 0.39858 1.15902 0.83143 0.80883 0.75841 0.94071 1.10754 1.10770 0.20080 0.39872 0.39885 1.17420 0.81381 0.74692 0.36894 0.91975 0.87068 0.87078 -0.14158 -0.02145 -0.02194 1.17420 0.81381 0.74692 0.36894 0.91974 0.87076 0.87071 -0.14158 -0.02185 -0.02159 1.17436 0.81377 0.74233 0.70510 0.93233 0.83387 0.83177 0.08976 0.12091 0.11397 1.17436 0.81377 0.74232 0.70510 0.93231 0.83388 0.83180 0.08984 0.12068 0.11422 1.17437 0.81396 0.75472 0.52328 0.92989 0.84665 0.84875 0.06158 0.19324 0.19859 1.17437 0.81396 0.75472 0.52328 0.92989 0.84679 0.84861 0.06159 0.19317 0.19867 1.17441 0.81407 0.77023 0.29010 0.82978 0.87317 0.87354 -0.07924 -0.05175 -0.04944 1.17441 0.81407 0.77023 0.29002 0.82982 0.87332 0.87341 -0.07926 -0.05218 -0.04905 1.17423 0.81406 0.74145 0.51222 0.91039 0.87905 0.87894 0.14202 0.18875 0.19060 1.17423 0.81406 0.74143 0.51231 0.91034 0.87910 0.87885 0.14201 0.18862 0.19069 1.17427 0.81411 0.74404 0.52633 0.92646 0.86700 0.86741 0.14954 0.18988 0.19018 1.17427 0.81411 0.74404 0.52637 0.92645 0.86707 0.86731 0.14953 0.18976 0.19031 0.51832 0.22966 0.51832 0.22967 0.51578 0.24046 0.51571 0.24063 0.51945 0.25512 0.51945 0.25514 0.49756 0.19861 0.49784 0.19908 0.49758 0.19859 0.49779 0.19912 0.0002 0.0015 2.1719 2.1719 -60.7284 -107.4868 -106.5667 1.9467 -0.0057 0.0013 30.8656 -15.8929 -14.9727 1.9467 -0.0057 0.0013 0.0081 0.0329 70.3573 0.0263 0.0381 30.5123 -0.0258 0.0007 31.2962 31.5720 -2691.9149 -931.2027 -847.7259 75.0136 -0.1901 61.8406 0.0516 -0.0565 -0.0101 -845.0744 -830.6220 -271.8812 0.0072 0.0169 46.1393 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:15,16,9,10,13,14,11,12,5,6,7,8,1,2,3,4/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;s1s5;s2s6;s5;s6;s3;s4;s7s11;s8s12;s9s11;s10s12;s9;s10;s13;s14;s15;s16;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.182438 0.000000 5.209093 6.386795 0.000000 6.386796 5.209086 10.064918 0.000000 2.809175 3.156237 4.284264 5.781565 0.000000 3.156237 2.809169 5.781566 4.284263 1.497469 0.000000 1.828425 3.763609 3.721929 6.670633 1.416312 2.565477 0.000000 3.763596 1.828417 6.670634 3.721928 2.565480 1.416313 3.482815 0.000000 4.104151 3.770898 3.734616 6.620190 1.421190 2.539449 2.402546 3.459394 0.000000 3.770906 4.104144 6.620191 3.734615 2.539447 1.421190 3.459387 2.402547 3.411819 0.000000 4.105526 5.171548 1.394583 8.670465 2.889690 4.386989 2.443921 5.304078 2.455337 5.255610 0.000000 5.171541 4.105519 8.670464 1.394585 4.386986 2.889688 5.304072 2.443919 5.255610 2.455334 7.275976 0.000000 2.765992 4.736309 2.447980 8.056459 2.485513 3.867781 1.404481 4.766344 2.811450 4.730123 1.424527 6.680262 0.000000 4.736293 2.765985 8.056459 2.447979 3.867781 2.485512 4.766341 1.404480 4.730128 2.811449 6.680266 1.424527 6.103370 0.000000 4.622834 4.739165 2.455583 8.013007 2.480248 3.845860 2.794963 4.745965 1.406351 4.691301 1.425935 6.639525 2.448587 6.072782 0.000000 4.739170 4.622827 8.013008 2.455583 3.845859 2.480248 4.745959 2.794965 4.691301 1.406351 6.639526 1.425933 6.072778 2.448587 6.027137 0.000000 4.970427 3.905846 4.618762 6.315468 2.163099 2.722076 3.396059 3.469458 1.095842 3.428138 3.445427 5.026858 3.907274 4.564413 2.166862 4.528419 0.000000 3.905852 4.970421 6.315471 4.618761 2.722074 2.163100 3.469445 3.396061 3.428143 1.095843 5.026858 3.445424 4.564401 3.907274 4.528422 2.166861 3.538648 0.000000 2.863974 5.456030 2.702128 8.778683 3.465217 4.734661 2.169503 5.568568 3.906318 5.537838 2.194259 7.433750 1.095098 6.861894 3.449922 6.835197 5.002116 5.339680 0.000000 5.456020 2.863963 8.778675 2.702131 4.734656 3.465211 5.568567 2.169495 5.537830 3.906314 7.433748 2.194260 6.861895 1.095095 6.835190 3.449920 5.339675 5.002112 7.582404 0.000000 5.719338 5.467192 2.701876 8.719042 3.465206 4.711912 3.891396 5.546706 2.172672 5.488765 2.188913 7.379513 3.446254 6.823614 1.096506 6.773777 2.493194 5.294198 4.365204 7.549272 0.000000 5.467203 5.719331 8.719049 2.701869 4.711914 3.465209 5.546703 3.891397 5.488769 2.172676 7.379517 2.188906 6.823612 3.446251 6.773782 1.096506 5.294197 2.493200 7.549285 4.365199 7.479987 0.000000 6.134165 6.910307 1.015445 10.611398 4.883147 6.358636 4.542800 7.230925 4.068421 7.179819 2.103108 9.223480 3.371004 8.608179 2.671891 8.563634 4.781265 6.859075 3.714388 9.317279 2.486638 9.255628 0.000000 5.277510 6.907127 1.015449 10.632175 4.884180 6.366463 4.059317 7.238460 4.557237 7.196202 2.106025 9.241998 2.665503 8.621218 3.378771 8.584445 5.511708 6.874668 2.488264 9.328756 3.714219 9.279546 1.743022 0.000000 6.910284 6.134158 10.611398 1.015446 6.358633 4.883145 7.230911 4.542798 7.179826 4.068420 9.223480 2.103108 8.608167 3.371003 8.563641 2.671889 6.859089 4.781262 9.317272 3.714391 9.255635 2.486628 11.154543 11.176300 0.000000 6.907092 5.277502 10.632173 1.015447 6.366460 4.884177 7.238445 4.059313 7.196212 4.557234 9.241999 2.106025 8.621207 2.665502 8.584453 3.378769 6.874689 5.511704 9.328742 2.488268 9.279556 3.714209 11.176309 11.193687 1.743021 0.000000 0.7748461 0.2445222 0.2384290 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 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= 6815 LenP2D= 22039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.21D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1491.63986903857 -1491.72068004845 -0.080811009878 -1491.93276722951 -0.212087181063 -1491.92814520947 0.004622020038 -1491.95968125432 -0.031536044847 -1491.96245481714 -0.002773562817 -1491.96257202718 -0.000117210046 -1491.96260082976 -0.000028802580 -1491.96260380369 -0.000002973930 -1491.96261556514 -0.000011761448 -1491.96261569380 -0.000000128656 -1491.96261569265 0.000000001149 -1491.96261582610 -0.000000133450 -1491.96261582776 -0.000000001665 -1491.96261582799 -0.000000000232 -1491.96261582801 -0.000000000016 -1491.96261582802 -0.000000000007 -1491.96261583 17 1.487464745895e+03 -6.028584528489e+03 1.794003453820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.94659998e-05 5.77383983e-04 8.54478973e-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 0.019742286 0.025044986 -0.025151316 -0.019763481 -0.025089952 -0.025158753 0.012469033 0.001279860 -0.000863053 -0.012369179 -0.001369238 -0.000949988 0.006080360 -0.002688907 -0.001293160 -0.006097735 0.002677147 -0.001317101 -0.025607490 -0.018142697 0.018140333 0.025723078 0.018190872 0.018179735 -0.014419841 -0.004189694 0.004817679 0.014432179 0.004194233 0.004806082 -0.035453445 -0.001763949 0.001102529 0.035385509 0.001832604 0.001155794 -0.001158275 0.011648096 -0.011279005 0.001135485 -0.011739653 -0.011375905 0.005352534 -0.013039154 0.013608764 -0.005361059 0.013024950 0.013596003 0.005498064 -0.001325859 0.000926061 -0.005499594 0.001328593 0.000924187 -0.002121310 0.003471232 -0.003494324 0.002049943 -0.003419738 -0.003426396 -0.004564337 -0.003602212 0.003532661 0.004571256 0.003593274 0.003514415 -0.003064926 -0.001272982 0.001101876 -0.003756218 0.000950733 -0.001142596 0.003090964 0.001296716 0.001123038 0.003706200 -0.000889260 -0.001077559 0.035453445 0.011838788 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1491.98051023859 -1491.98064025548 -0.000130016894 -1491.98060943165 0.000030823837 -1491.98066138384 -0.000051952197 -1491.98066343330 -0.000002049455 -1491.98066365821 -0.000000224906 -1491.98066368547 -0.000000027266 -1491.98066368622 -0.000000000745 -1491.98066368648 -0.000000000267 -1491.98066368650 -0.000000000018 -1491.98066368652 -0.000000000016 -1491.98066369 11 1.486430211344e+03 -5.973150849362e+03 1.766979173887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 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 1.22402 0.97466 1.01011 1.08727 0.93015 1.79943 1.79411 1.79403 0.22753 0.22825 0.22826 0.88125 0.81030 0.80926 0.89514 0.81534 0.81231 0.74383 1.22402 0.97466 1.01011 1.08727 0.93015 1.79943 1.79409 1.79404 0.22753 0.22825 0.22826 0.88125 0.81013 0.80944 0.89514 0.81507 0.81258 1.15902 0.83143 0.80975 0.75579 0.94675 1.10762 1.10358 0.19226 0.40033 0.39463 1.15902 0.83143 0.80975 0.75579 0.94675 1.10742 1.10378 0.19226 0.40005 0.39491 1.17428 0.81391 0.74409 0.42268 0.89550 0.86112 0.86181 -0.13668 -0.00302 -0.00677 1.17428 0.81391 0.74409 0.42268 0.89550 0.86117 0.86176 -0.13668 -0.00341 -0.00638 1.17453 0.81377 0.74435 0.73371 0.91463 0.80400 0.80224 0.04073 0.12248 0.11018 1.17453 0.81377 0.74435 0.73371 0.91463 0.80397 0.80228 0.04074 0.12224 0.11042 1.17442 0.81399 0.75518 0.54165 0.92263 0.83761 0.84153 0.04879 0.19154 0.19938 1.17442 0.81399 0.75518 0.54165 0.92263 0.83776 0.84139 0.04879 0.19146 0.19946 1.17445 0.81412 0.76909 0.31772 0.82926 0.86104 0.86397 -0.07200 -0.03755 -0.04259 1.17445 0.81412 0.76909 0.31772 0.82926 0.86118 0.86383 -0.07200 -0.03791 -0.04223 1.17427 0.81411 0.74117 0.52867 0.89941 0.87395 0.87512 0.13679 0.19217 0.19352 1.17427 0.81411 0.74117 0.52867 0.89941 0.87402 0.87505 0.13679 0.19205 0.19364 1.17431 0.81417 0.74338 0.53275 0.91393 0.86107 0.86260 0.15272 0.19216 0.18848 1.17431 0.81417 0.74338 0.53275 0.91393 0.86114 0.86253 0.15272 0.19202 0.18861 0.51457 0.24324 0.51457 0.24324 0.51111 0.24425 0.51111 0.24425 0.51465 0.26627 0.51465 0.26627 0.49523 0.19676 0.49516 0.19582 0.49523 0.19676 0.49516 0.19582 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 -0.065258 -0.065254 -0.701159 -0.701159 0.373068 0.373069 -0.260623 -0.260627 -0.326729 -0.326729 0.522482 0.522480 -0.429183 -0.429182 -0.435548 -0.435549 0.242192 0.242192 0.244644 0.244646 0.219078 0.219078 0.308017 0.309019 0.308017 0.309019 0.00000 -1.09020633e-05 4.73702182e-04 1.00641102e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0012 2.5580 2.5580 -52.5153 -109.1882 -107.9482 3.0497 -0.0026 0.0006 37.3686 -19.3043 -18.0643 3.0497 -0.0026 0.0006 0.0003 0.0316 73.6626 0.0286 0.0173 30.0639 -0.0257 -0.0007 33.4164 32.4443 -2598.7140 -959.1245 -888.8238 98.0096 -0.0752 63.0575 0.0479 -0.0509 -0.0140 -889.1775 -874.8380 -283.5279 0.0068 0.0180 47.6295 0 -1491.9806637 3.532E-9 3.603E-4 27.7826447,-14.3522728,-13.4303719,2.2674036,-0.0019546,0.0004565 C01 [X(C12H10Cl2N2)] -0.0000109 0.0004737 1.006411 @ 0.000063814 0.000229729 -0.000216612 -0.000064886 -0.000231596 -0.000218461 -0.000402043 -0.000002557 0.000139033 0.000400419 0.000005363 0.000139660 0.000859819 0.000874769 -0.000497595 -0.000859367 -0.000874966 -0.000496210 0.000052601 -0.000849422 0.000829984 -0.000053354 0.000851793 0.000831786 0.000314956 -0.000263002 0.000229094 -0.000315400 0.000263857 0.000228235 0.000924055 -0.000055953 0.000052329 -0.000921657 0.000054468 0.000050428 -0.000215043 0.000156882 -0.000202756 0.000214031 -0.000156908 -0.000199815 -0.000278023 0.000324093 -0.000375160 0.000278220 -0.000323752 -0.000375061 -0.000231224 0.000029953 0.000014564 0.000231343 -0.000030207 0.000015032 0.000022209 -0.000108473 0.000118322 -0.000020396 0.000108097 0.000116280 0.000055308 0.000041006 -0.000022246 -0.000055989 -0.000040959 -0.000021453 0.000074000 0.000008268 -0.000032142 0.000059950 0.000009970 -0.000037205 -0.000074188 -0.000009233 -0.000032244 -0.000059154 -0.000011220 -0.000037790 243.04779999999988 AuxInfo=1/0/N:15,16,9,10,13,14,11,12,5,6,7,8,1,2,3,4/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;s1s5;s2s6;s5;s6;s3;s4;s7s11;s8s12;s9s11;s10s12;s9;s10;s13;s14;s15;s16;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000066538 EM64L-G09RevD.01 30-May-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:15,16,9,10,13,14,11,12,5,6,7,8,1,2,3,4/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;s1s5;s2s6;s5;s6;s3;s4;s7s11;s8s12;s9s11;s10s12;s9;s10;s13;s14;s15;s16;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22613.inp" -scrdir="/scratch/" chk=000066538-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066538 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| 0.000951 0.000359 0.027927 0.012188 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.333406e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1227.7607565441 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:15,16,9,10,13,14,11,12,5,6,7,8,1,2,3,4/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;s1s5;s2s6;s5;s6;s3;s4;s7s11;s8s12;s9s11;s10s12;s9;s10;s13;s14;s15;s16;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.182439 0.000000 5.209093 6.386795 0.000000 6.386796 5.209087 10.064919 0.000000 2.809175 3.156237 4.284264 5.781565 0.000000 3.156238 2.809169 5.781566 4.284263 1.497469 0.000000 1.828425 3.763610 3.721928 6.670634 1.416312 2.565477 0.000000 3.763597 1.828417 6.670634 3.721929 2.565480 1.416313 3.482816 0.000000 4.104151 3.770898 3.734616 6.620190 1.421190 2.539449 2.402546 3.459394 0.000000 3.770906 4.104145 6.620191 3.734615 2.539447 1.421190 3.459388 2.402548 3.411819 0.000000 4.105526 5.171548 1.394582 8.670466 2.889691 4.386990 2.443921 5.304078 2.455337 5.255611 0.000000 5.171541 4.105520 8.670464 1.394585 4.386986 2.889687 5.304072 2.443920 5.255610 2.455333 7.275976 0.000000 2.765992 4.736310 2.447979 8.056459 2.485513 3.867781 1.404480 4.766344 2.811449 4.730123 1.424527 6.680262 0.000000 4.736293 2.765986 8.056459 2.447979 3.867781 2.485512 4.766341 1.404479 4.730128 2.811449 6.680267 1.424527 6.103369 0.000000 4.622833 4.739165 2.455583 8.013007 2.480247 3.845860 2.794962 4.745965 1.406351 4.691301 1.425935 6.639525 2.448586 6.072781 0.000000 4.739170 4.622828 8.013008 2.455584 3.845859 2.480248 4.745960 2.794965 4.691301 1.406351 6.639526 1.425933 6.072778 2.448587 6.027137 0.000000 4.970426 3.905847 4.618762 6.315469 2.163099 2.722076 3.396059 3.469458 1.095842 3.428138 3.445427 5.026859 3.907274 4.564413 2.166862 4.528419 0.000000 3.905851 4.970421 6.315471 4.618762 2.722073 2.163100 3.469445 3.396061 3.428142 1.095843 5.026858 3.445424 4.564401 3.907273 4.528421 2.166861 3.538648 0.000000 2.863974 5.456030 2.702127 8.778683 3.465217 4.734661 2.169503 5.568568 3.906318 5.537838 2.194259 7.433750 1.095099 6.861894 3.449921 6.835197 5.002116 5.339680 0.000000 5.456020 2.863963 8.778675 2.702131 4.734656 3.465210 5.568567 2.169494 5.537830 3.906314 7.433748 2.194261 6.861895 1.095095 6.835189 3.449921 5.339676 5.002112 7.582404 0.000000 5.719338 5.467193 2.701876 8.719043 3.465206 4.711912 3.891396 5.546706 2.172672 5.488765 2.188913 7.379513 3.446254 6.823614 1.096507 6.773778 2.493194 5.294198 4.365204 7.549272 0.000000 5.467203 5.719332 8.719049 2.701869 4.711914 3.465209 5.546704 3.891398 5.488770 2.172676 7.379518 2.188907 6.823612 3.446252 6.773782 1.096506 5.294197 2.493200 7.549285 4.365200 7.479987 0.000000 6.134165 6.910307 1.015446 10.611399 4.883147 6.358637 4.542800 7.230926 4.068422 7.179819 2.103107 9.223480 3.371004 8.608179 2.671891 8.563635 4.781265 6.859075 3.714388 9.317279 2.486637 9.255629 0.000000 5.277509 6.907127 1.015448 10.632175 4.884180 6.366463 4.059316 7.238460 4.557237 7.196203 2.106025 9.241998 2.665504 8.621218 3.378771 8.584445 5.511708 6.874668 2.488263 9.328755 3.714219 9.279546 1.743022 0.000000 6.910285 6.134158 10.611398 1.015446 6.358633 4.883145 7.230912 4.542799 7.179826 4.068419 9.223480 2.103108 8.608167 3.371003 8.563641 2.671889 6.859089 4.781262 9.317272 3.714392 9.255635 2.486628 11.154544 11.176300 0.000000 6.907091 5.277502 10.632172 1.015446 6.366460 4.884176 7.238445 4.059313 7.196212 4.557233 9.241999 2.106025 8.621206 2.665501 8.584452 3.378768 6.874689 5.511704 9.328742 2.488268 9.279556 3.714209 11.176309 11.193687 1.743021 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:15,16,9,10,13,14,11,12,5,6,7,8,1,2,3,4/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;s1s5;s2s6;s5;s6;s3;s4;s7s11;s8s12;s9s11;s10s12;s9;s10;s13;s14;s15;s16;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7748459 0.2445222 0.2384290 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= 6815 LenP2D= 22039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.21D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1491.69923083205 -1491.76591308694 -0.066682254884 -1491.95379884559 -0.187885758655 -1491.94937512724 0.004423718357 -1491.97618403438 -0.026808907149 -1491.98047398513 -0.004289950747 -1491.98064367001 -0.000169684878 -1491.98066270006 -0.000019030047 -1491.98066645581 -0.000003755753 -1491.98062582886 0.000040626949 -1491.98062598549 -0.000000156635 -1491.98062593766 0.000000047836 -1491.98062605763 -0.000000119968 -1491.98062605865 -0.000000001018 -1491.98062605875 -0.000000000106 -1491.98062605879 -0.000000000040 -1491.98062605878 0.000000000009 -1491.98062606 17 1.486430413955e+03 -5.973151184928e+03 1.766979388370e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=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= 5.28D+02 1.27D+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= 8.48D+01 1.41D+00. 78 vectors produced by pass 2 Test12= 1.05D-14 1.23D-09 XBig12= 3.92D-01 7.91D-02. 78 vectors produced by pass 3 Test12= 1.05D-14 1.23D-09 XBig12= 4.25D-04 2.14D-03. 66 vectors produced by pass 4 Test12= 1.05D-14 1.23D-09 XBig12= 8.89D-08 3.86D-05. 13 vectors produced by pass 5 Test12= 1.05D-14 1.23D-09 XBig12= 1.16D-11 3.04D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.23D-09 XBig12= 1.94D-15 4.25D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 394 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.475 -16.318 124.615 0.000 0.000 125.024 443.967 -34.333 238.549 0.000 0.000 240.641 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1391.200S 2017-05-30T19:07:49.000+02:00 -100.68651 -100.68650 -14.01111 -14.01111 -9.95573 -9.95573 -9.95506 -9.95505 -9.91005 -9.90991 -9.90470 -9.90469 -9.90342 -9.90341 -9.89944 -9.89943 -9.16553 -9.16553 -6.99121 -6.99121 -6.97772 -6.97772 -6.97717 -6.97717 -0.84466 -0.84419 -0.79889 -0.78206 -0.74122 -0.73695 -0.69033 -0.66369 -0.65923 -0.63750 -0.56573 -0.55165 -0.54902 -0.52927 -0.47980 -0.47756 -0.46932 -0.46629 -0.44566 -0.40240 -0.40085 -0.39445 -0.38441 -0.37249 -0.37248 -0.36377 -0.34670 -0.34609 -0.31526 -0.31070 -0.31049 -0.29701 -0.29324 -0.25894 -0.25536 -0.25027 -0.24929 -0.21096 -0.21018 -0.17425 -0.17368 -0.03922 -0.02820 -0.01907 -0.01808 -0.00483 0.00510 0.05427 0.05634 0.10032 0.10042 0.10581 0.10649 0.12117 0.12550 0.14404 0.15646 0.16266 0.16344 0.17531 0.18331 0.19743 0.20970 0.22046 0.24175 0.24555 0.26501 0.27951 0.28612 0.28791 0.29633 0.30109 0.31492 0.32345 0.33000 0.33719 0.33734 0.34566 0.35944 0.37089 0.37333 0.37663 0.38520 0.39414 0.39647 0.40379 0.40851 0.41367 0.41539 0.42105 0.42333 0.44044 0.44214 0.45577 0.46498 0.47367 0.47453 0.50098 0.50126 0.52680 0.52798 0.52956 0.53667 0.58753 0.58763 0.60247 0.60378 0.64362 0.64697 0.66031 0.67013 0.68214 0.70683 0.70900 0.72894 0.73816 0.74889 0.75424 0.81123 0.82085 0.83988 0.84469 0.84927 0.89706 0.90683 0.90692 0.91109 0.94051 0.94766 0.96180 0.99240 1.00496 1.04086 1.05525 1.11012 1.11980 1.12971 1.13564 1.17687 1.19203 1.20015 1.21998 1.30242 1.30244 1.39719 1.43586 1.45339 1.46584 5.90571 5.90661 5.92599 5.93402 5.93892 5.96107 8.83868 8.86822 22.24788 22.42731 22.53279 22.57344 22.58508 22.59069 22.67070 22.69301 22.69477 22.69891 22.78886 22.79712 31.48844 31.49191 217.74792 217.77207 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 -0.065268 -0.065264 -0.701132 -0.701132 0.373093 0.373094 -0.260600 -0.260604 -0.326737 -0.326736 0.522424 0.522422 -0.429192 -0.429191 -0.435522 -0.435522 0.242187 0.242187 0.244644 0.244646 0.219066 0.219067 0.308017 0.309018 0.308017 0.309018 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 -0.065268 -0.065264 -0.084096 -0.084097 0.373093 0.373094 -0.260600 -0.260604 -0.084549 -0.084549 0.522424 0.522422 -0.184548 -0.184546 -0.216455 -0.216455 0.00000 2.02760310e-05 5.15124802e-05 -1.00646906e+00 2.49474860e+02 -1.63175893e+01 1.24615268e+02 9.16673762e-05 1.09088763e-04 1.25023778e+02 -23.2684 -7.7618 -4.3240 -0.0021 -0.0014 0.0023 2.3298 47.0195 48.2697 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 -23.2397 47.0166 48.2695 127.5819 137.2496 177.5379 186.1514 196.9190 237.9519 285.3072 336.0824 338.7259 360.8818 360.9895 367.1183 367.2456 399.6257 410.0744 432.1298 432.3078 487.0274 487.8166 524.3532 600.1213 601.4943 666.3551 675.4650 677.7611 723.8146 724.2828 812.6075 814.3948 848.0680 848.2533 867.3324 881.3175 943.1445 943.7439 975.5170 1019.2767 1030.0391 1032.1958 1075.8700 1144.7603 1145.2998 1233.5130 1240.2379 1288.3473 1314.4025 1331.3789 1356.8117 1358.1912 1422.8296 1423.8505 1487.4760 1529.1524 1554.7357 1555.0902 1630.1039 1632.3832 1644.0762 1645.5421 3123.7821 3124.0916 3146.0876 3146.1745 3150.5038 3150.9041 3568.6439 3568.9919 3708.7082 3708.7201 8.7989 6.4070 5.8233 6.5725 5.7225 6.3688 5.2904 5.3861 5.6047 6.0740 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