Gaussian 09 GINC-KIMIK2026 CBGUSER 000114841 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 261.91899999999987 0 1 AuxInfo=1/0/N:14,10,13,12,6,9,8,11,5,7,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s1s5;s2s6;s3s5;s6;s4s7;s8s11;s9;s10s13;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15210.inp" -scrdir="/scratch/" chk=000114841.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000114841 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 7 8 9 10 10 11 12 13 13 14 7 8 9 11 6 7 9 8 10 11 12 13 14 15 12 16 14 17 18 1.7087 1.7216 1.7206 1.7129 1.4322 1.4342 1.4315 1.435 1.4274 1.381 1.3709 1.3782 1.3735 1.0922 1.4184 1.0934 1.4171 1.0928 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 8 1 1 5 2 2 6 3 3 5 6 6 14 4 4 7 8 8 11 9 9 14 10 10 13 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 7 9 9 8 10 10 5 11 11 6 12 12 5 13 13 14 15 15 7 12 12 11 16 16 14 17 17 13 18 18 117.8193 116.6313 125.5494 118.7352 120.2813 120.9835 122.3673 116.6885 120.9442 119.3316 118.0372 122.6312 121.7387 115.964 122.2973 120.7387 119.7336 119.5276 120.2932 117.9736 121.7332 118.1369 122.1189 119.7443 120.0191 120.7934 119.1875 120.0322 120.9762 118.9916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 3 3 5 5 6 6 15 15 4 4 7 7 9 9 17 17 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 13 13 13 13 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 14 8 10 8 10 1 11 1 11 3 13 3 13 2 12 2 12 14 15 14 15 4 12 4 12 11 16 11 16 14 17 14 17 13 18 13 18 8 16 8 16 10 18 10 18 -0.0164 179.9718 179.9908 -0.021 -179.9852 0.0115 0.0069 -179.9964 -179.9588 0.0219 0.049 -179.9703 -179.9742 0.0131 0.0377 -179.975 0.0058 -179.9891 179.9937 -0.0012 0.023 179.9945 -179.9739 -0.0024 179.9836 -0.0226 -0.0039 179.99 179.9747 -0.0239 -0.0071 179.9944 0.0099 -179.9901 -179.9952 0.0048 179.9705 -0.0235 -0.0016 -179.9956 -0.0094 179.9906 179.9892 -0.0108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 108 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 18 18 18 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= 5886 NPrTT= 28268 LenC2= 5124 LenP2D= 16444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.29D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01658 0.01677 0.01686 0.01903 0.01909 0.01946 0.01983 0.02011 0.02046 0.02110 0.02121 0.02138 0.02171 0.02256 0.02270 0.15641 0.15996 0.16001 0.16010 0.17411 0.22184 0.23546 0.24365 0.24944 0.24957 0.25000 0.25314 0.26465 0.27819 0.33327 0.33631 0.34392 0.34480 0.34537 0.34687 0.34720 0.35361 0.37082 0.38880 0.39863 0.40433 0.42055 0.43792 0.48003 0.49122 0.49545 0.53240 0.75460 RFO step: Lambda=-4.71614176D-06. 1 2 0.00076767 0.00000049 0.00000038 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.42095 3.44327 3.45031 3.42124 2.78021 2.73896 2.73393 2.71210 2.70148 2.64735 2.61605 2.64065 2.62891 2.06493 2.68220 2.06366 2.68278 2.06641 2.06707 2.04920 2.00635 2.22764 2.06898 2.11433 2.09987 2.15309 2.02666 2.10344 2.09557 2.04201 2.14560 2.17395 1.96986 2.13937 2.11057 2.06603 2.10659 2.12778 2.02255 2.13286 2.06629 2.12254 2.09435 2.11072 2.07430 2.09817 2.08503 2.11031 2.08784 -0.00015 3.14141 3.14146 -0.00016 -3.14132 0.00016 0.00025 -3.14146 -3.14126 0.00019 0.00035 -3.14138 -3.14153 0.00005 0.00009 -3.14152 0.00002 -3.14157 3.14159 0.00000 -0.00010 3.14143 -3.14159 -0.00006 -3.14155 0.00001 0.00006 -3.14158 3.14138 -0.00015 -0.00008 3.14157 0.00009 -3.14154 -3.14150 0.00005 3.14148 -0.00008 -0.00006 3.14158 -0.00007 3.14157 3.14147 -0.00008 -0.00052 0.00024 0.00008 -0.00054 0.00062 -0.00006 -0.00033 0.00016 0.00017 0.00000 -0.00002 0.00006 -0.00014 -0.00009 0.00044 -0.00016 0.00022 -0.00013 0.00003 -0.00009 -0.00006 0.00015 -0.00018 -0.00019 0.00037 -0.00032 0.00017 0.00015 0.00005 -0.00035 0.00030 -0.00035 0.00008 0.00027 0.00009 0.00005 -0.00013 0.00010 -0.00016 0.00007 -0.00025 0.00007 0.00017 -0.00019 0.00019 0.00000 0.00009 -0.00010 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00035 0.00025 0.00006 -0.00014 -0.00077 -0.00095 -0.00055 -0.00018 -0.00050 -0.00026 -0.00042 -0.00020 0.00002 -0.00006 -0.00008 -0.00002 -0.00008 -0.00005 -0.00014 -0.00026 0.00041 -0.00039 -0.00006 0.00045 -0.00042 0.00011 0.00032 -0.00074 -0.00017 0.00092 -0.00047 -0.00032 0.00079 0.00002 -0.00014 0.00012 -0.00001 -0.00025 0.00026 -0.00095 0.00031 0.00064 -0.00058 0.00026 0.00033 0.00009 -0.00016 0.00007 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00150 0.00078 0.00034 -0.00155 0.00188 0.00048 -0.00013 0.00071 0.00050 0.00008 0.00009 0.00036 -0.00023 -0.00029 0.00107 -0.00045 0.00047 -0.00036 0.00012 -0.00055 -0.00030 0.00084 -0.00042 -0.00062 0.00105 -0.00048 -0.00007 0.00055 0.00056 -0.00144 0.00088 -0.00075 0.00000 0.00076 0.00045 0.00040 -0.00085 0.00017 -0.00040 0.00023 -0.00069 0.00010 0.00059 -0.00056 0.00087 -0.00031 0.00027 -0.00045 0.00018 0.00001 0.00004 -0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00005 -0.00002 -0.00007 -0.00004 -0.00002 0.00000 -0.00005 -0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00003 -0.00004 0.00000 0.00002 0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00004 0.00004 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00146 0.00113 0.00059 -0.00149 0.00174 -0.00029 -0.00108 0.00016 0.00032 -0.00042 -0.00016 -0.00007 -0.00043 -0.00027 0.00101 -0.00053 0.00046 -0.00043 0.00007 -0.00069 -0.00056 0.00125 -0.00081 -0.00068 0.00149 -0.00090 0.00004 0.00086 -0.00018 -0.00161 0.00179 -0.00122 -0.00033 0.00155 0.00047 0.00026 -0.00073 0.00016 -0.00064 0.00048 -0.00164 0.00041 0.00122 -0.00114 0.00113 0.00001 0.00036 -0.00061 0.00025 0.00002 0.00004 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00001 -0.00006 -0.00003 -0.00008 -0.00005 -0.00003 -0.00001 -0.00005 -0.00004 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00004 0.00004 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 3.41949 3.44439 3.45090 3.41975 2.78195 2.73867 2.73286 2.71226 2.70179 2.64693 2.61588 2.64058 2.62848 2.06466 2.68321 2.06312 2.68324 2.06598 2.06714 2.04851 2.00579 2.22889 2.06817 2.11365 2.10137 2.15219 2.02670 2.10430 2.09539 2.04040 2.14739 2.17273 1.96953 2.14092 2.11104 2.06629 2.10586 2.12794 2.02190 2.13335 2.06466 2.12295 2.09558 2.10957 2.07543 2.09818 2.08540 2.10970 2.08809 -0.00014 3.14146 3.14146 -0.00013 -3.14135 0.00015 0.00024 -3.14144 -3.14132 0.00016 0.00028 -3.14143 -3.14156 0.00003 0.00003 -3.14156 0.00002 -3.14158 -3.14157 0.00001 -0.00012 3.14145 3.14156 -0.00006 -3.14153 0.00002 0.00006 -3.14157 3.14142 -0.00012 -0.00007 3.14157 0.00008 -3.14156 -3.14151 0.00004 3.14152 -0.00004 -0.00005 3.14158 -0.00006 3.14159 3.14149 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000616 0.000166 0.003772 0.000768 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.555561e-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 1 2 3 4 5 5 5 6 6 7 8 9 10 10 11 12 13 13 14 7 8 9 11 6 7 9 8 10 11 12 13 14 15 12 16 14 17 18 1.8103 1.8221 1.8258 1.8104 1.4712 1.4494 1.4467 1.4352 1.4296 1.4009 1.3844 1.3974 1.3912 1.0927 1.4194 1.092 1.4197 1.0935 1.0938 -DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 6 6 7 5 5 8 1 1 5 2 2 6 3 3 5 6 6 14 4 4 7 8 8 11 9 9 14 10 10 13 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 7 9 9 8 10 10 5 11 11 6 12 12 5 13 13 14 15 15 7 12 12 11 16 16 14 17 17 13 18 18 117.4103 114.9554 127.6343 118.5441 121.1422 120.3138 123.3629 116.119 120.518 120.0676 116.9987 122.9337 124.5584 112.8646 122.577 120.9267 118.3746 120.6987 121.9127 115.8833 122.204 118.3899 121.6125 119.9976 120.9351 118.8489 120.216 119.4636 120.9119 119.6245 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 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 3 3 5 5 6 6 15 15 4 4 7 7 9 9 17 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 13 13 13 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 8 10 8 10 1 11 1 11 3 13 3 13 2 12 2 12 14 15 14 15 4 12 4 12 11 16 11 16 14 17 14 17 13 18 13 18 8 16 8 16 10 18 10 -0.0089 179.9897 179.9924 -0.0091 -179.9844 0.0091 0.0142 -179.9923 -179.9811 0.0108 0.0203 -179.9878 -179.9965 0.0028 0.005 -179.9957 0.0014 -179.9987 -180.0002 -0.0002 -0.0056 179.9908 180.0004 -0.0032 -179.9974 0.0003 0.0034 -179.999 179.9881 -0.0087 -0.0047 179.9985 0.0054 -179.9971 -179.9945 0.0029 179.9934 -0.0043 -0.0032 179.9991 -0.0038 179.9987 179.9929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 261.91899999999987 AuxInfo=1/0/N:14,10,13,12,6,9,8,11,5,7,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s1s5;s2s6;s3s5;s6;s4s7;s8s11;s9;s10s13;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.217535 0.000000 2.836777 6.765137 0.000000 3.012831 5.334655 5.616289 0.000000 2.756841 4.049952 2.757000 4.029158 0.000000 4.055541 2.728308 4.049581 4.526592 1.432195 0.000000 1.708680 4.512931 3.184291 2.688420 1.434165 2.454619 0.000000 4.497048 1.721627 5.224005 3.954054 2.467088 1.434998 2.791408 0.000000 3.193361 5.162393 1.720585 5.236174 1.431526 2.436897 2.548214 3.752267 0.000000 5.236665 3.025878 4.511813 5.953728 2.479954 1.427364 3.770214 2.491072 2.794012 0.000000 2.635593 3.973852 4.565199 1.712904 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74383 1.22402 0.97480 1.00895 1.09331 0.91828 1.80512 1.78224 1.80172 0.22658 0.22844 0.22745 0.96002 0.66956 0.91008 0.90174 0.49964 0.94294 0.74381 1.22404 0.97452 1.00939 1.09068 0.92044 1.80368 1.78300 1.80229 0.22668 0.22829 0.22743 0.94144 0.67923 0.91679 0.93426 0.51849 0.95345 0.74382 1.22403 0.97466 1.00927 1.09037 0.92392 1.80409 1.78314 1.80188 0.22685 0.22831 0.22756 0.94456 0.68114 0.91063 0.92203 0.52083 0.95299 0.74382 1.22403 0.97457 1.00950 1.09232 0.91740 1.78775 1.79900 1.80207 0.22800 0.22693 0.22747 0.73923 0.88375 0.91391 0.60092 0.82158 0.95025 1.17427 0.81379 0.74986 0.39842 0.90540 0.91077 0.81532 -0.22114 -0.39246 0.19015 1.17430 0.81379 0.75320 0.42058 0.91984 0.90650 0.80107 -0.14429 -0.41322 0.20389 1.17426 0.81382 0.73467 0.69270 0.94737 0.80905 0.86959 0.09872 -0.03535 0.25891 1.17432 0.81379 0.74490 0.68518 0.96586 0.79663 0.84515 0.18678 -0.04884 0.26152 1.17433 0.81382 0.74446 0.68103 0.95834 0.80546 0.84310 0.10474 -0.02859 0.26417 1.17433 0.81400 0.75187 0.53980 0.91617 0.95620 0.76361 0.06981 0.18736 0.23946 1.17430 0.81389 0.74434 0.62207 0.84292 0.91746 0.85676 -0.10278 0.04821 0.24647 1.17432 0.81401 0.74952 0.50815 0.95027 0.89898 0.79059 0.12920 0.04904 0.20715 1.17436 0.81404 0.75360 0.51182 0.93645 0.92322 0.76869 0.10168 0.04194 0.21869 1.17438 0.81411 0.75624 0.52194 0.95194 0.91974 0.75243 0.09146 0.00838 0.23436 0.51214 0.22172 0.50717 0.20887 0.51182 0.22558 0.51641 0.24017 1.4580 1.8248 0.0009 2.3357 -98.4072 -108.8973 -109.6319 1.1949 0.0038 0.0018 7.2382 -3.2518 -3.9864 1.1949 0.0038 0.0018 95.5411 69.8133 0.0224 28.9105 40.0763 0.0232 19.0462 19.3999 0.0131 0.0048 -2426.9671 -2613.2230 -118.9824 18.1028 0.1114 47.2497 0.1135 0.0560 0.1014 -860.5742 -477.0733 -475.9484 0.0394 0.0289 2.6775 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.91899999999987 AuxInfo=1/0/N:14,10,13,12,6,9,8,11,5,7,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s1s5;s2s6;s3s5;s6;s4s7;s8s11;s9;s10s13;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.448341 0.000000 3.091189 7.026990 0.000000 3.156165 5.463045 5.962491 0.000000 2.874678 4.188323 2.902313 4.163081 0.000000 4.205894 2.828456 4.204887 4.648320 1.471223 0.000000 1.810286 4.645753 3.386204 2.814562 1.449395 2.495710 0.000000 4.629703 1.822098 5.398177 4.040858 2.498419 1.435179 2.824363 0.000000 3.348440 5.284538 1.825826 5.413510 1.446734 2.460404 2.598959 3.778319 0.000000 5.400511 3.088721 4.637830 6.076329 2.526566 1.429560 3.818746 2.484852 2.822310 0.000000 2.733614 4.071938 4.786944 1.810443 2.474977 2.839819 1.400917 2.408218 3.847290 4.268946 0.000000 4.088589 2.743482 5.658342 2.745145 2.893753 2.477193 2.469118 1.384353 4.334890 3.768969 1.419362 0.000000 4.745587 5.401307 2.696103 6.646914 2.494535 2.824181 3.862534 4.259336 1.397371 2.427686 4.964809 5.149491 0.000000 5.624581 4.472756 4.056702 6.937540 2.906144 2.454215 4.351813 3.761239 2.451064 1.391160 5.144608 4.930119 1.419667 0.000000 6.347206 2.570566 5.729957 6.629137 3.503397 2.173107 4.668384 2.687607 3.914909 1.092714 4.866813 4.070438 3.426613 2.163674 0.000000 4.911120 2.869033 6.723917 2.839070 3.985601 3.470967 3.449121 2.166528 5.426848 4.650765 2.181061 1.092041 6.212391 5.896375 4.765079 0.000000 5.346644 6.456753 2.732246 7.558025 3.471351 3.917640 4.744995 5.352809 2.150098 3.419666 5.941682 6.218335 1.093496 2.184884 4.334633 7.289170 0.000000 6.688953 5.050349 4.869521 8.010707 3.999793 3.451172 5.445642 4.649556 3.434485 2.166865 6.210008 5.899396 2.178807 1.093848 2.510948 6.813330 2.510694 0.000000 0.4679296 0.4117571 0.2190250 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= 171 171 171 171 171 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 5886 NPrTT= 28268 LenC2= 5077 LenP2D= 16226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.63D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 170 170 171 171 171 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2222.57859267287 -2222.59952689273 -0.020934219861 -2222.76116953329 -0.161642640556 -2222.73329609535 0.027873437939 -2222.79854910714 -0.065253011795 -2222.81129431302 -0.012745205874 -2222.81157192020 -0.000277607186 -2222.81162618766 -0.000054267454 -2222.81162931595 -0.000003128292 -2222.81162998400 -0.000000668045 -2222.81179208354 -0.000162099546 -2222.81179249434 -0.000000410801 -2222.81179243960 0.000000054748 -2222.81179251193 -0.000000072333 -2222.81179251718 -0.000000005248 -2222.81179251732 -0.000000000145 -2222.81179251741 -0.000000000086 -2222.81179251738 0.000000000030 -2222.81179251739 -0.000000000012 -2222.81179252 19 2.216866134133e+03 -7.805673702555e+03 2.094195302372e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772921. IVT= 117946 IEndB= 117946 NGot= 939524096 MDV= 806715956 LenX= 806715956 LenY= 806683115 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.73626454e-01 7.17918591e-01 3.67606904e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 -0.015445321 -0.051960770 0.000027368 -0.003592586 0.046972899 -0.000007887 0.026257400 -0.045889387 -0.000030478 -0.044464748 -0.018804824 0.000007039 -0.002373914 -0.005122976 0.000005215 -0.000137105 0.013683399 0.000014858 0.010733124 0.028043563 -0.000028525 0.011191847 -0.026262448 -0.000004613 -0.008237223 0.023653317 0.000001591 -0.009743431 0.010683714 -0.000006396 0.017680966 0.026830310 0.000016751 -0.008918838 -0.007652343 -0.000000924 0.012945679 0.010183581 0.000010880 0.014258423 -0.004052264 0.000010100 -0.002039518 0.000178048 -0.000003400 0.001021503 0.000252768 -0.000005412 -0.000720090 -0.002446549 -0.000003596 0.001583832 0.001709963 -0.000002571 0.051960770 0.016518712 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2222.83564445135 -2222.83566701537 -0.000022564022 -2222.83565751521 0.000009500160 -2222.83568481170 -0.000027296490 -2222.83568631551 -0.000001503804 -2222.83568637837 -0.000000062859 -2222.83568640004 -0.000000021673 -2222.83568640041 -0.000000000365 -2222.83568640050 -0.000000000093 -2222.83568640048 0.000000000016 -2222.83568640053 -0.000000000043 -2222.83568640 11 2.215752779091e+03 -7.728929197860e+03 2.056433143901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772921. IVT= 117946 IEndB= 117946 NGot= 939524096 MDV= 806715956 LenX= 806715956 LenY= 806683115 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.728747 -100.725666 -100.720988 -100.715382 -10.001339 -9.999108 -9.996600 -9.994168 -9.977976 -9.965599 -9.952020 -9.940450 -9.938520 -9.935634 -9.207762 -9.204573 -9.200121 -9.194564 -7.033632 -7.030826 -7.026559 -7.020729 -7.019710 -7.019375 -7.016566 -7.015753 -7.012175 -7.010938 -7.006628 -7.005725 -0.863402 -0.826533 -0.823146 -0.789418 -0.780389 -0.755806 -0.709979 -0.702663 -0.665038 -0.606731 -0.589443 -0.545263 -0.502310 -0.492373 -0.479425 -0.441929 -0.425758 -0.421711 -0.408036 -0.406857 -0.399008 -0.378432 -0.358749 -0.351624 -0.348376 -0.342380 -0.312659 -0.308142 -0.304480 -0.292643 -0.286394 -0.282739 -0.258455 -0.251856 -0.251340 -0.215426 -0.107258 -0.081909 -0.066721 -0.043337 -0.039722 -0.029028 0.010659 0.011336 0.096906 0.097365 0.115191 0.127377 0.135211 0.161071 0.173984 0.181760 0.196680 0.218489 0.221305 0.225557 0.236112 0.269850 0.293846 0.294218 0.304766 0.314026 0.322840 0.325793 0.333194 0.335188 0.344066 0.353277 0.357771 0.367282 0.378031 0.378763 0.384147 0.403196 0.414845 0.415085 0.416274 0.434450 0.467104 0.486037 0.493122 0.509081 0.548948 0.553015 0.556790 0.579512 0.597399 0.617092 0.629026 0.635532 0.650524 0.651487 0.668759 0.675349 0.682462 0.691861 0.717745 0.726845 0.762849 0.777426 0.808751 0.817225 0.888289 0.904243 0.912170 0.950459 0.967501 0.978120 0.985649 1.007733 1.063281 1.114587 1.123349 1.135902 1.160817 1.186600 1.225608 1.266394 1.325466 1.418296 5.837034 5.842027 5.854605 5.863780 5.874545 5.886876 5.889717 5.895797 5.897450 5.911961 5.920898 6.020226 8.696779 8.835969 8.862701 8.926364 22.190977 22.444693 22.522581 22.537968 22.572119 22.631477 22.640495 22.682256 22.733105 22.752136 217.588382 217.741395 217.774832 217.840670 137.016822 137.016846 137.016741 137.016772 15.955771 15.955461 15.954722 15.956117 15.955194 15.953845 15.953151 15.954186 15.954995 15.953781 21.398153 21.398251 21.397958 21.397863 20.479024 20.478612 20.478148 20.478451 20.497696 20.497494 20.497790 20.498287 20.497414 20.498219 20.497288 20.497729 1.785812 2.126767 2.302501 2.804663 2.492826 2.231003 2.022902 2.185567 2.212670 1.550854 1.801286 1.911301 1.370312 1.578142 1.633215 1.361438 1.600736 2.126599 1.948594 1.029801 1.689071 1.876967 1.258602 1.571844 1.556243 1.800081 2.211071 2.043343 1.909918 2.410043 2.439523 1.913404 1.896932 2.710714 1.634072 1.774792 1.602509 1.521997 2.722538 2.768024 1.686887 2.834273 2.934546 1.711608 1.322295 1.980471 1.314561 1.504789 1.372117 1.304645 1.400386 1.097233 1.886599 1.202664 1.495156 1.210869 1.278316 1.308895 1.428868 2.002784 1.820788 1.423986 1.431067 2.212404 1.704840 2.302197 1.485103 1.779256 1.904941 1.869095 1.500137 2.381999 2.214140 1.599285 1.592503 2.357014 1.981443 2.048310 2.840685 1.589732 2.366172 2.588744 2.671614 2.675362 1.733606 2.884640 3.269128 3.179031 2.885539 3.090954 3.074737 3.182712 2.347174 3.076397 2.890842 3.185314 3.220928 2.850997 2.583453 2.598929 2.639215 2.635979 2.964514 3.049442 2.936837 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7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74385 1.22398 0.97514 1.00933 1.09770 0.91755 1.80440 1.78055 1.80218 0.22680 0.22911 0.22765 0.94903 0.64047 0.91289 0.92385 0.53745 0.95873 0.74384 1.22401 0.97488 1.00967 1.09251 0.92546 1.80334 1.78152 1.80251 0.22701 0.22896 0.22769 0.93327 0.65328 0.91635 0.95038 0.55800 0.97021 0.74385 1.22400 0.97495 1.00972 1.09361 0.92400 1.80262 1.78238 1.80228 0.22720 0.22894 0.22780 0.92326 0.66376 0.91244 0.92833 0.57376 0.97065 0.74385 1.22400 0.97492 1.00981 1.09495 0.92124 1.78526 1.79955 1.80237 0.22864 0.22725 0.22771 0.70159 0.88625 0.91456 0.61380 0.86432 0.96657 1.17433 0.81384 0.74867 0.45211 0.89635 0.88977 0.81302 -0.21722 -0.40581 0.20264 1.17434 0.81382 0.75273 0.44330 0.92046 0.88901 0.79893 -0.13913 -0.40453 0.21142 1.17441 0.81387 0.72994 0.75657 0.92658 0.76996 0.85226 0.09143 -0.01948 0.25282 1.17445 0.81380 0.74120 0.72783 0.95549 0.75265 0.83436 0.15254 -0.03538 0.25766 1.17448 0.81384 0.73944 0.73740 0.93708 0.76171 0.83083 0.06782 0.00271 0.25865 1.17436 0.81401 0.75304 0.55561 0.91060 0.95498 0.75637 0.07932 0.18108 0.23668 1.17444 0.81393 0.74182 0.65560 0.80774 0.89949 0.84290 -0.10238 0.00746 0.24707 1.17434 0.81402 0.75227 0.51461 0.95178 0.89570 0.78485 0.13551 0.02405 0.21045 1.17439 0.81405 0.75627 0.51759 0.93394 0.91997 0.76016 0.09891 0.02575 0.22241 1.17440 0.81413 0.75648 0.53212 0.94726 0.91563 0.74910 0.09484 0.01205 0.23482 0.51075 0.21710 0.50595 0.20242 0.51048 0.22420 0.51397 0.24048 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl C C C C C C C C C C H H H H 0.039355 -0.022898 -0.013531 0.013366 0.632300 0.539660 -0.348354 -0.374622 -0.323961 -0.416052 -0.088064 -0.257582 -0.223429 -0.230839 0.272149 0.291631 0.265321 0.245551 0.00000 6.90284984e-01 8.89992337e-01 1.11134778e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7545 2.2621 0.0003 2.8628 -98.4477 -110.5486 -110.4390 1.6455 0.0023 0.0004 8.0307 -4.0702 -3.9605 1.6455 0.0023 0.0004 101.8500 74.0774 -0.0075 30.3998 43.2962 0.0029 20.0696 20.9010 0.0004 0.0033 -2584.1845 -2771.9240 -120.3860 32.3066 0.0014 63.0433 0.0405 -0.0417 0.0378 -912.4990 -507.7782 -505.0542 0.0158 -0.0082 7.2107 0 -2222.8356864 3.416E-9 3.51E-4 5.9706496,-3.026095,-2.9445546,1.2233667,0.0017372,0.0003008 C01 [X(C10H4Cl4)] 0.690285 0.8899923 0.0001111 @ 0.000176782 0.000513533 -0.000000408 -0.000125853 0.000230698 0.000000577 -0.000106844 -0.000106937 0.000001124 0.000445753 0.000323494 -0.000000844 0.000293953 -0.001278254 0.000000864 -0.000015597 0.000903897 0.000001537 -0.000252675 -0.000251253 -0.000000446 0.000017193 -0.000744114 -0.000001093 -0.000255934 0.000658796 -0.000001311 0.000292445 -0.000087571 -0.000000859 -0.000195018 -0.000760894 0.000001423 -0.000588395 0.000795871 -0.000000517 0.000363716 -0.000497761 -0.000000467 -0.000230875 0.000221690 0.000000695 0.000095417 -0.000087020 0.000000362 0.000166910 -0.000030099 0.000000141 -0.000077134 0.000137012 -0.000000046 -0.000003844 0.000058911 -0.000000733 261.91899999999987 AuxInfo=1/0/N:14,10,13,12,6,9,8,11,5,7,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s1s5;s2s6;s3s5;s6;s4s7;s8s11;s9;s10s13;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000114841 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C10H4Cl4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 261.91899999999987 0 1 AuxInfo=1/0/N:14,10,13,12,6,9,8,11,5,7,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s1s5;s2s6;s3s5;s6;s4s7;s8s11;s9;s10s13;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5631.inp" -scrdir="/scratch/" chk=000114841-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 000114841 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001324 0.000373 0.005768 0.001341 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.064578e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1233.9075723733 180 400 180 66 66 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.91899999999987 AuxInfo=1/0/N:14,10,13,12,6,9,8,11,5,7,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s1s5;s2s6;s3s5;s6;s4s7;s8s11;s9;s10s13;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.448341 0.000000 3.091189 7.026990 0.000000 3.156165 5.463045 5.962491 0.000000 2.874678 4.188322 2.902314 4.163080 0.000000 4.205894 2.828455 4.204888 4.648320 1.471223 0.000000 1.810287 4.645753 3.386204 2.814562 1.449395 2.495710 0.000000 4.629703 1.822098 5.398178 4.040858 2.498419 1.435180 2.824363 0.000000 3.348440 5.284538 1.825826 5.413510 1.446734 2.460404 2.598958 3.778319 0.000000 5.400511 3.088721 4.637830 6.076328 2.526566 1.429560 3.818745 2.484852 2.822309 0.000000 2.733614 4.071938 4.786944 1.810442 2.474977 2.839820 1.400918 2.408219 3.847290 4.268946 0.000000 4.088590 2.743481 5.658342 2.745145 2.893753 2.477194 2.469118 1.384353 4.334890 3.768969 1.419362 0.000000 4.745587 5.401308 2.696102 6.646914 2.494535 2.824182 3.862534 4.259336 1.397372 2.427687 4.964810 5.149492 0.000000 5.624581 4.472756 4.056702 6.937540 2.906144 2.454215 4.351813 3.761239 2.451064 1.391161 5.144609 4.930120 1.419668 0.000000 6.347206 2.570566 5.729956 6.629136 3.503396 2.173106 4.668383 2.687606 3.914909 1.092714 4.866813 4.070437 3.426614 2.163675 0.000000 4.911121 2.869033 6.723917 2.839069 3.985601 3.470968 3.449121 2.166528 5.426847 4.650765 2.181061 1.092041 6.212391 5.896376 4.765079 0.000000 5.346644 6.456752 2.732245 7.558025 3.471351 3.917640 4.744994 5.352809 2.150098 3.419666 5.941682 6.218335 1.093495 2.184884 4.334633 7.289170 0.000000 6.688954 5.050349 4.869521 8.010707 3.999794 3.451172 5.445642 4.649556 3.434485 2.166865 6.210008 5.899396 2.178807 1.093849 2.510948 6.813330 2.510694 0.000000 C10H4Cl4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.91899999999987 AuxInfo=1/0/N:14,10,13,12,6,9,8,11,5,7,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s1s5;s2s6;s3s5;s6;s4s7;s8s11;s9;s10s13;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;; 0.4679296 0.4117571 0.2190250 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= 5886 NPrTT= 28268 LenC2= 5077 LenP2D= 16226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.63D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 171 171 171 171 171 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2222.63208726453 -2222.63834560149 -0.006258336960 -2222.77769585965 -0.139350258161 -2222.74241720246 0.035278657188 -2222.81737002612 -0.074952823663 -2222.83502578943 -0.017655763310 -2222.83540887958 -0.000383090149 -2222.83547914713 -0.000070267544 -2222.83548501382 -0.000005866687 -2222.83548611951 -0.000001105696 -2222.83571355235 -0.000227432838 -2222.83571380094 -0.000000248593 -2222.83571356031 0.000000240638 -2222.83571387223 -0.000000311921 -2222.83571387995 -0.000000007722 -2222.83571388036 -0.000000000409 -2222.83571388047 -0.000000000108 -2222.83571388044 0.000000000024 -2222.83571388045 -0.000000000004 -2222.83571388 19 2.215752917819e+03 -7.728929867239e+03 2.056433663167e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773209. IVT= 118234 IEndB= 118234 NGot= 939524096 MDV= 806715668 LenX= 806715668 LenY= 806682827 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= 16290 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135660743. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.32D-14 1.75D-09 XBig12= 5.77D+02 1.58D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.32D-14 1.75D-09 XBig12= 1.03D+02 2.30D+00. 54 vectors produced by pass 2 Test12= 1.32D-14 1.75D-09 XBig12= 1.24D+00 1.96D-01. 54 vectors produced by pass 3 Test12= 1.32D-14 1.75D-09 XBig12= 2.31D-03 8.11D-03. 53 vectors produced by pass 4 Test12= 1.32D-14 1.75D-09 XBig12= 7.89D-07 9.94D-05. 19 vectors produced by pass 5 Test12= 1.32D-14 1.75D-09 XBig12= 1.59D-10 1.49D-06. 2 vectors produced by pass 6 Test12= 1.32D-14 1.75D-09 XBig12= 2.54D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 290 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.324 -1.736 204.395 -0.006 -0.008 51.419 415.067 -13.511 431.845 -0.016 -0.026 74.063 (Enter /mnt/data/applications/G09/g09/l716.exe) PT824.900S Wed Oct 4 03:21:20 2017 -100.72874 -100.72566 -100.72098 -100.71537 -10.00134 -9.99911 -9.99660 -9.99416 -9.97798 -9.96560 -9.95202 -9.94045 -9.93852 -9.93563 -9.20776 -9.20457 -9.20011 -9.19455 -7.03362 -7.03082 -7.02655 -7.02072 -7.01971 -7.01937 -7.01656 -7.01574 -7.01217 -7.01093 -7.00662 -7.00571 -0.86340 -0.82653 -0.82314 -0.78942 -0.78038 -0.75581 -0.70998 -0.70266 -0.66503 -0.60673 -0.58944 -0.54526 -0.50231 -0.49237 -0.47943 -0.44193 -0.42576 -0.42171 -0.40803 -0.40686 -0.39901 -0.37843 -0.35875 -0.35162 -0.34837 -0.34238 -0.31266 -0.30814 -0.30448 -0.29264 -0.28641 -0.28273 -0.25845 -0.25183 -0.25134 -0.21542 -0.10726 -0.08190 -0.06673 -0.04333 -0.03973 -0.02903 0.01066 0.01134 0.09691 0.09737 0.11519 0.12738 0.13521 0.16107 0.17396 0.18174 0.19668 0.21850 0.22129 0.22557 0.23608 0.26981 0.29388 0.29423 0.30477 0.31403 0.32282 0.32581 0.33320 0.33518 0.34407 0.35329 0.35777 0.36727 0.37802 0.37876 0.38411 0.40317 0.41480 0.41508 0.41629 0.43448 0.46713 0.48606 0.49311 0.50911 0.54898 0.55300 0.55685 0.57952 0.59744 0.61715 0.62911 0.63555 0.65051 0.65149 0.66880 0.67539 0.68245 0.69188 0.71777 0.72691 0.76290 0.77744 0.80873 0.81724 0.88828 0.90433 0.91221 0.95049 0.96747 0.97807 0.98570 1.00771 1.06331 1.11459 1.12332 1.13586 1.16080 1.18656 1.22558 1.26639 1.32545 1.41830 5.83703 5.84204 5.85465 5.86380 5.87453 5.88688 5.88972 5.89583 5.89743 5.91197 5.92091 6.02028 8.69679 8.83598 8.86271 8.92638 22.19098 22.44469 22.52258 22.53797 22.57212 22.63148 22.64049 22.68226 22.73311 22.75214 217.58839 217.74141 217.77484 217.84068 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl C C C C C C C C C C H H H H 0.039363 -0.022925 -0.013470 0.013390 0.632659 0.539955 -0.348753 -0.374539 -0.324007 -0.416167 -0.088088 -0.257683 -0.223577 -0.230877 0.272150 0.291664 0.265338 0.245566 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 Cl Cl Cl Cl C C C C C C C C C C 0.039363 -0.022925 -0.013470 0.013390 0.632659 0.539955 -0.348753 -0.374539 -0.324007 -0.144017 -0.088088 0.033981 0.041761 0.014689 0.00000 4.74908454e-01 -1.02119427e+00 1.10913569e-04 1.95324326e+02 -1.73605604e+00 2.04395341e+02 -6.19271125e-03 -8.35348921e-03 5.14191101e+01 -3.1653 -0.0033 -0.0011 -0.0009 2.4263 8.7698 21.0546 57.4821 128.5594 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 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 20.8672 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