Gaussian 09 GINC-KIMIK2132 CBGUSER 000050100 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 321.3933999999999 0 1 AuxInfo=1/0/N:15,11,9,14,16,17,13,7,6,10,12,8,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s6;s2s7;s7;s3s8;s4s9;s10;s11;s12s13;s5s14s15;s9;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13396.inp" -scrdir="/scratch/" chk=000050100.chk nprocshared=8 mem=31GB #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 000050100 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 6 7 7 8 9 9 10 11 11 12 13 14 14 15 15 16 8 10 12 13 17 7 8 9 10 11 12 13 18 14 15 19 16 16 17 20 17 21 22 1.7393 1.7297 1.7303 1.7212 1.721 1.4508 1.3954 1.3953 1.3948 1.3949 1.3948 1.3947 1.0887 1.3948 1.3948 1.0876 1.395 1.3949 1.3949 1.088 1.3949 1.087 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 6 6 10 1 1 6 6 6 13 2 2 7 7 7 15 3 3 8 4 4 9 10 10 17 11 11 17 12 12 13 5 5 14 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 9 10 11 11 6 12 12 13 18 18 7 14 14 15 19 19 8 16 16 9 16 16 17 20 20 17 21 21 13 22 22 14 15 15 122.2201 117.846 119.934 121.8444 118.1513 120.0043 119.753 120.2155 120.0315 120.0388 120.2876 119.6737 121.9587 118.043 119.9983 120.0018 121.0908 118.9074 122.5654 117.4348 119.9997 120.0121 119.9883 119.9996 120.0011 120.1568 119.8421 119.9951 119.2053 120.7996 119.9964 120.2156 119.788 120.0389 119.9616 119.9995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 1 1 6 6 6 6 18 18 2 2 7 7 7 7 19 19 3 3 8 8 4 4 9 9 10 10 20 20 11 11 21 21 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 10 11 10 11 1 12 1 12 13 18 13 18 2 14 2 14 15 19 15 19 3 16 3 16 4 16 4 16 17 20 17 20 17 21 17 21 13 22 13 22 12 22 12 22 5 15 5 15 5 14 5 14 89.9457 -90.0502 -89.998 90.0061 0.0855 -179.9655 -179.9719 -0.0229 179.9631 -0.0152 0.0181 -179.9602 0.008 179.99 -179.9962 -0.0142 179.9961 0.0223 0.0 -179.9737 -0.0616 179.9626 179.9897 0.0139 -179.9885 -0.0042 -0.0101 179.9743 -179.9984 -0.0177 0.0189 179.9996 0.0094 -179.9868 179.9837 -0.0125 -179.9771 0.0031 0.0 179.9801 179.9795 -0.0007 -0.0049 -179.9851 179.9765 -0.0095 -0.0043 -179.9903 -179.9907 -0.0047 0.0054 179.9914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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 22 22 22 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= 8778 NPrTT= 41983 LenC2= 7245 LenP2D= 22461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.52D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.01917 0.01946 0.02112 0.02143 0.02149 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02160 0.02162 0.02169 0.02274 0.03266 0.14664 0.15638 0.15984 0.15999 0.16002 0.16138 0.21650 0.21991 0.23531 0.23994 0.24452 0.24887 0.24975 0.24997 0.25005 0.25087 0.25231 0.25779 0.26400 0.29246 0.32093 0.32745 0.33462 0.34975 0.35036 0.35082 0.35127 0.35425 0.38123 0.42193 0.42317 0.42629 0.43146 0.45947 0.46328 0.46427 0.46454 0.46496 0.46550 0.49492 0.58869 RFO step: Lambda=-2.92455192D-08. 1 2 0.00095548 0.00000035 0.00000034 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.41227 3.43516 3.41620 3.43310 3.43557 2.82877 2.68410 2.67917 2.67729 2.68253 2.66989 2.65677 2.06579 2.66172 2.66657 2.06910 2.66410 2.65646 2.66033 2.06435 2.66037 2.06558 2.06448 2.13628 2.07281 2.07381 2.14831 2.08754 2.04693 2.08635 2.09835 2.09829 2.09061 2.08640 2.10605 2.09438 2.05085 2.13777 2.12661 2.07204 2.08444 2.11427 2.05582 2.11307 2.08030 2.07344 2.12944 2.05958 2.10794 2.11565 2.06729 2.10919 2.10670 2.06103 2.10147 2.12068 2.07096 2.08414 2.12808 1.30888 -1.86381 -1.85871 1.25178 0.01212 3.13242 -3.10345 0.01684 -3.12978 0.02925 -0.01324 -3.13740 0.00615 3.12644 -3.10502 0.01528 -3.12686 0.03023 -0.01458 -3.14068 -0.02247 3.11170 3.14056 -0.00845 -3.13802 0.00116 -0.01406 3.12512 3.11549 -0.01947 -0.00531 -3.14027 0.00408 -3.13351 3.13007 -0.00752 3.13073 -0.00745 -0.00368 3.14133 -3.13663 0.00151 0.00737 -3.13768 3.14027 -0.00605 -0.00798 3.12888 -3.13972 0.00663 -0.00213 -3.13896 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00009 -0.00007 0.00013 0.00013 -0.00004 -0.00001 0.00000 -0.00007 0.00000 -0.00005 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00003 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00013 0.00010 0.00003 -0.00014 0.00011 0.00004 -0.00005 0.00004 0.00002 -0.00007 0.00008 0.00000 -0.00010 0.00004 0.00007 -0.00008 0.00008 -0.00001 0.00001 0.00001 -0.00001 -0.00004 -0.00003 0.00007 -0.00012 0.00008 0.00004 0.00000 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00002 -0.00006 0.00008 0.00100 0.00133 0.00131 0.00164 -0.00033 0.00018 -0.00064 -0.00013 -0.00012 -0.00024 0.00018 0.00006 -0.00025 0.00017 -0.00058 -0.00016 -0.00008 -0.00026 0.00023 0.00005 0.00038 0.00051 -0.00013 0.00000 -0.00002 -0.00010 0.00011 0.00003 0.00041 0.00034 0.00000 -0.00007 -0.00014 -0.00012 0.00004 0.00006 0.00021 0.00012 0.00008 -0.00001 -0.00011 -0.00002 -0.00003 0.00006 0.00004 0.00009 0.00011 0.00017 0.00003 -0.00003 0.00001 -0.00005 0.00011 0.00002 0.00013 -0.00002 -0.00003 -0.00001 0.00002 0.00005 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00004 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00005 0.00002 -0.00007 0.00000 0.00001 -0.00001 -0.00004 0.00000 0.00004 0.00004 -0.00004 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00001 0.00003 -0.00005 0.00002 0.00003 -0.00003 0.00000 -0.00002 0.00003 -0.00001 0.00003 0.00000 -0.00004 -0.00004 0.00008 -0.00004 0.00002 -0.00001 -0.00001 0.00018 0.00008 0.00008 -0.00001 -0.00021 -0.00004 -0.00011 0.00005 -0.00004 0.00004 -0.00014 -0.00005 -0.00009 0.00001 0.00000 0.00009 0.00002 0.00005 -0.00006 -0.00004 0.00014 0.00022 -0.00003 0.00006 0.00029 0.00011 0.00020 0.00003 0.00004 0.00004 -0.00005 -0.00006 -0.00001 0.00014 -0.00003 0.00012 0.00000 -0.00003 -0.00008 -0.00011 -0.00018 -0.00015 0.00000 0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00003 0.00006 -0.00012 -0.00010 -0.00001 0.00011 0.00006 0.00011 0.00010 -0.00005 0.00001 0.00004 -0.00005 0.00001 -0.00007 -0.00001 -0.00001 0.00003 0.00005 -0.00002 0.00004 0.00003 0.00003 -0.00002 -0.00003 0.00000 -0.00002 -0.00008 0.00012 -0.00004 -0.00014 0.00011 0.00003 -0.00009 0.00004 0.00006 -0.00004 0.00004 0.00000 -0.00012 0.00003 0.00010 -0.00009 0.00009 0.00001 0.00004 -0.00004 0.00001 -0.00002 -0.00006 0.00008 -0.00014 0.00011 0.00003 0.00004 -0.00001 -0.00003 -0.00007 0.00012 -0.00004 -0.00001 -0.00006 0.00007 0.00118 0.00142 0.00139 0.00163 -0.00054 0.00014 -0.00075 -0.00008 -0.00016 -0.00020 0.00004 0.00001 -0.00034 0.00018 -0.00058 -0.00006 -0.00006 -0.00021 0.00016 0.00001 0.00052 0.00073 -0.00015 0.00006 0.00027 0.00001 0.00031 0.00005 0.00045 0.00037 -0.00005 -0.00013 -0.00015 0.00003 0.00001 0.00018 0.00020 0.00009 0.00000 -0.00011 -0.00029 -0.00017 -0.00003 0.00008 0.00003 0.00007 0.00011 0.00015 0.00007 0.00003 -0.00011 -0.00014 3.41226 3.43526 3.41626 3.43321 3.43567 2.82872 2.68411 2.67921 2.67724 2.68253 2.66982 2.65676 2.06578 2.66174 2.66663 2.06909 2.66414 2.65649 2.66036 2.06432 2.66034 2.06558 2.06446 2.13620 2.07293 2.07378 2.14817 2.08766 2.04696 2.08626 2.09839 2.09835 2.09057 2.08644 2.10604 2.09426 2.05088 2.13787 2.12652 2.07212 2.08445 2.11430 2.05578 2.11308 2.08029 2.07338 2.12952 2.05944 2.10805 2.11568 2.06733 2.10919 2.10667 2.06095 2.10159 2.12064 2.07095 2.08407 2.12815 1.31006 -1.86240 -1.85732 1.25341 0.01159 3.13255 -3.10421 0.01676 -3.12994 0.02905 -0.01320 -3.13740 0.00580 3.12662 -3.10560 0.01521 -3.12692 0.03002 -0.01442 -3.14067 -0.02195 3.11243 3.14041 -0.00839 -3.13775 0.00117 -0.01375 3.12518 3.11594 -0.01910 -0.00536 -3.14040 0.00393 -3.13348 3.13007 -0.00734 3.13093 -0.00736 -0.00368 3.14121 -3.13692 0.00133 0.00733 -3.13760 3.14030 -0.00598 -0.00787 3.12903 -3.13966 0.00666 -0.00224 -3.13911 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000010 0.004486 0.000955 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.017528e-08 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 1 2 3 4 5 6 6 6 7 7 8 9 9 10 11 11 12 13 14 14 15 15 16 8 10 12 13 17 7 8 9 10 11 12 13 18 14 15 19 16 16 17 20 17 21 22 1.8057 1.8178 1.8078 1.8167 1.818 1.4969 1.4204 1.4178 1.4168 1.4195 1.4128 1.4059 1.0932 1.4085 1.4111 1.0949 1.4098 1.4057 1.4078 1.0924 1.4078 1.0931 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 7 7 8 6 6 10 1 1 6 6 6 13 2 2 7 7 7 15 3 3 8 4 4 9 10 10 17 11 11 17 12 12 13 5 5 14 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 9 10 11 11 6 12 12 13 18 18 7 14 14 15 19 19 8 16 16 9 16 16 17 20 20 17 21 21 13 22 22 14 15 15 122.3996 118.7634 118.8207 123.0892 119.6075 117.2806 119.539 120.2264 120.2233 119.783 119.5419 120.6675 119.9991 117.5051 122.4851 121.8457 118.7189 119.4295 121.1386 117.7899 121.0702 119.1925 118.7996 122.0078 118.0051 120.7758 121.218 118.447 120.8478 120.7048 118.0881 120.4054 121.5063 118.6573 119.4123 121.9298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 1 1 6 6 6 6 18 18 2 2 7 7 7 7 19 19 3 3 8 8 4 4 9 9 10 10 20 20 11 11 21 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 10 11 10 11 1 12 1 12 13 18 13 18 2 14 2 14 15 19 15 19 3 16 3 16 4 16 4 16 17 20 17 20 17 21 17 21 13 22 13 22 12 22 12 22 5 15 5 15 5 14 5 74.9934 -106.7886 -106.4962 71.7217 0.6946 179.4744 -177.8148 0.9649 -179.3231 1.6756 -0.7587 -179.76 0.3521 179.132 -177.9046 0.8753 -179.1557 1.7321 -0.8356 -179.9478 -1.2877 178.2871 179.9411 -0.4842 -179.7953 0.0666 -0.8054 179.0564 178.5044 -1.1156 -0.3043 -179.9243 0.2337 -179.5369 179.3397 -0.4308 179.3776 -0.4267 -0.2109 179.9847 -179.7156 0.0864 0.422 -179.7759 179.9245 -0.3464 -0.4573 179.2718 -179.893 0.3799 -0.1221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.3933999999999 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0.32943 -0.13635 -0.62792 0.12993 -0.91027 0.15952 -0.15574 -0.07881 -0.93959 -0.54404 -0.40306 -0.31181 0.68528 0.74534 -0.03210 -2.35393 1.37861 -0.36567 0.71434 0.00491 -0.50491 -1.30230 1.09977 -0.07180 -0.38094 0.48144 0.51229 0.55689 -1.26710 -0.40794 0.12535 0.45446 -0.11567 -0.68178 -0.17252 0.02639 -0.02356 -0.15156 0.50767 0.59173 1.33819 0.89104 -0.08970 -0.54454 0.09783 1.18833 -1.34670 -0.61922 -0.15833 -0.00025 0.19402 -0.26579 2.75336 1.28212 -2.46489 0.04372 -2.69969 -0.26234 0.01605 0.04018 0.00682 0.02491 0.05308 -0.02699 -0.00393 0.01689 0.02280 0.06210 0.02003 0.00719 0.09088 0.08943 0.11345 -0.39188 0.02957 -0.12691 0.01001 0.10316 -0.08759 0.10904 -0.05641 0.04565 0.01013 0.18045 -0.03065 0.01914 0.01239 -0.10277 -0.01898 -0.07958 -0.08140 0.01127 -0.02545 0.00252 0.01644 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74383 1.22402 0.97478 1.00926 1.09265 0.92179 1.79929 1.78686 1.80216 0.22706 0.22807 0.22730 0.88572 0.72728 0.91639 0.83329 0.60482 0.94402 0.74382 1.22403 0.97465 1.00938 1.09082 0.92643 1.80016 1.80221 1.78622 0.22696 0.22730 0.22808 0.89676 0.91707 0.71963 0.86479 0.94670 0.59243 0.74383 1.22402 0.97465 1.00952 1.09280 0.91991 1.79624 1.78993 1.80230 0.22736 0.22775 0.22745 0.84653 0.76707 0.91669 0.78447 0.65952 0.95317 0.74382 1.22404 0.97445 1.00975 1.09002 0.92323 1.79933 1.78712 1.80238 0.22706 0.22794 0.22748 0.88609 0.73191 0.91739 0.85461 0.60412 0.95744 0.74382 1.22404 0.97441 1.00985 1.08948 0.92256 1.78282 1.80234 1.80371 0.22825 0.22751 0.22675 0.67756 0.91658 0.94124 0.51109 0.95835 0.94610 1.17426 0.81375 0.75445 0.35839 0.92705 0.91802 0.79839 -0.15646 -0.29786 0.22377 1.17423 0.81378 0.75139 0.37064 0.91687 0.81539 0.92026 -0.14706 0.22624 -0.26389 1.17431 0.81377 0.73488 0.71984 0.90949 0.83524 0.86503 0.02421 0.04215 0.25073 1.17433 0.81392 0.75099 0.52257 0.91264 0.94233 0.78562 0.04639 0.18865 0.21713 1.17434 0.81378 0.74262 0.70150 0.93115 0.84105 0.83077 0.07692 0.25501 -0.01603 1.17436 0.81396 0.75572 0.52556 0.92909 0.76263 0.93754 0.06168 0.22700 0.14776 1.17432 0.81387 0.74401 0.62541 0.90105 0.85704 0.84961 -0.09229 -0.02572 0.24383 1.17435 0.81397 0.75209 0.60471 0.93416 0.83604 0.83621 -0.00074 -0.05952 0.25100 1.17432 0.81399 0.74968 0.50113 0.91269 0.79053 0.93887 0.00027 0.21027 0.08541 1.17434 0.81406 0.75263 0.50551 0.92541 0.77667 0.93434 0.00980 0.22377 0.09396 1.17432 0.81399 0.74940 0.52321 0.95629 0.89233 0.79326 0.16986 -0.07208 0.20850 1.17436 0.81398 0.75254 0.62174 0.80337 0.83374 0.96603 -0.07208 0.25003 0.02541 0.51263 0.20673 0.51603 0.22029 0.51090 0.21106 0.51501 0.22352 0.51004 0.20838 -0.1985 0.9637 -1.2574 1.5966 -131.9372 -135.7666 -127.5774 -0.0484 0.3660 -0.1498 -0.1768 -4.0062 4.1830 -0.0484 0.3660 -0.1498 11.1253 33.5146 -46.7630 -17.6272 8.2390 -7.0867 -26.6141 10.1187 -10.5985 -0.1180 -6593.2702 -1914.9399 -854.3481 14.0200 -0.3614 10.9149 -6.1339 47.3058 -4.3959 -1467.8848 -1210.5948 -485.2623 0.8282 7.5513 2.7095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.3933999999999 AuxInfo=1/0/N:15,11,9,14,16,17,13,7,6,10,12,8,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s6;s2s7;s7;s3s8;s4s9;s10;s11;s12s13;s5s14s15;s9;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.691391 0.000000 3.256896 5.697793 0.000000 6.422833 6.323500 5.529326 0.000000 6.708313 5.533010 9.707412 9.503773 0.000000 2.794085 3.159148 4.132572 4.112146 6.145324 0.000000 3.127844 2.808373 5.366256 5.288595 4.648871 1.496923 0.000000 1.805697 3.532664 2.811704 4.617672 7.025424 1.420366 2.556701 0.000000 4.107954 3.990521 4.622612 2.787213 6.922518 1.417755 2.508635 2.443152 0.000000 3.506677 1.817806 6.033791 6.229159 4.087669 2.561961 1.416761 3.361506 3.536842 0.000000 3.964893 4.110723 6.262783 5.828751 4.100579 2.521015 1.419533 3.545983 3.225329 2.421960 0.000000 2.797371 4.552081 1.807773 4.088119 8.408834 2.456391 3.844450 1.412845 2.815166 4.667482 4.767873 0.000000 4.606234 4.905895 4.068959 1.816718 8.315178 2.442689 3.802383 2.800959 1.405904 4.785209 4.526148 2.414485 0.000000 4.528799 2.766458 7.333467 7.437721 2.782422 3.861012 2.476826 4.673116 4.766682 1.408520 2.824909 6.024757 6.088349 0.000000 4.896846 4.631220 7.526540 7.100002 2.793019 3.831646 2.473872 4.808827 4.535168 2.814150 1.411091 6.104080 5.883153 2.461736 0.000000 4.117974 5.167374 2.762603 2.781574 8.998007 2.855474 4.351860 2.457542 2.459208 5.273131 5.188061 1.409783 1.405736 6.647088 6.578792 0.000000 5.109911 4.076013 7.970148 7.794769 1.818023 4.327313 2.830871 5.241803 5.145988 2.414108 2.421913 6.610655 6.526513 1.407784 1.407808 7.180435 0.000000 4.969271 4.278025 5.715660 2.921864 6.589367 2.175633 2.701512 3.434745 1.093169 3.631778 3.154016 3.908278 2.177012 4.663227 4.293427 3.447142 4.911568 0.000000 4.255318 4.976782 6.149910 5.479800 4.962704 2.707025 2.169707 3.640154 3.151750 3.414668 1.094923 4.662729 4.285162 3.919811 2.169872 4.950493 3.415421 3.113791 0.000000 5.163726 2.886826 7.980274 8.232038 2.921635 4.740495 3.463611 5.448965 5.631937 2.179884 3.917283 6.767790 6.906774 1.092405 3.452971 7.422735 2.183883 5.525543 5.012193 0.000000 5.727478 5.724146 8.296027 7.696811 2.930369 4.704044 3.464000 5.658167 5.291417 3.907201 2.183509 6.897711 6.593440 3.450112 1.093057 7.321680 2.179033 4.976836 2.509614 4.354295 0.000000 4.974284 6.114094 2.881467 2.927360 10.090027 3.947934 5.444319 3.446561 3.452248 6.343011 6.253772 2.177148 2.185112 7.725688 7.651857 1.092474 8.272600 4.353531 5.951257 8.477650 8.366009 0.000000 0.4249955 0.1564427 0.1327054 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= 204 204 204 204 204 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 8778 NPrTT= 41983 LenC2= 7181 LenP2D= 22138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.46D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 203 203 203 203 203 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2759.20013174136 -2759.22900905345 -0.028877312086 -2759.43158759297 -0.202578539527 -2759.40045012202 0.031137470951 -2759.48681772026 -0.086367598236 -2759.50116331839 -0.014345598125 -2759.50181024530 -0.000646926911 -2759.50187774787 -0.000067502574 -2759.50188431538 -0.000006567509 -2759.50220268405 -0.000318368667 -2759.50220271998 -0.000000035931 -2759.50220246769 0.000000252291 -2759.50220323760 -0.000000769911 -2759.50220325301 -0.000000015409 -2759.50220325414 -0.000000001129 -2759.50220325438 -0.000000000248 -2759.50220325435 0.000000000036 -2759.50220325439 -0.000000000044 -2759.50220325 18 2.752062045878e+03 -9.970539996251e+03 2.740251402605e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063899. IVT= 166874 IEndB= 166874 NGot= 4160749568 MDV= 3865082490 LenX= 3865082490 LenY= 3865033649 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.80980020e-02 3.79133743e-01 -4.94718095e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.015562089 -0.028879762 0.000702126 0.018857963 0.000509633 0.033648981 0.019092527 -0.031113178 0.000739683 0.020322939 0.037990147 -0.000597766 -0.043748452 -0.000333143 -0.001030204 0.010749845 0.007037844 0.002985315 0.001391533 -0.003543766 -0.002013513 0.007704978 0.006541945 -0.000361488 0.001352209 0.012340820 -0.000881915 -0.020427105 -0.000317873 -0.021677583 -0.008893631 0.000432171 -0.006170353 -0.004195085 0.020536062 -0.000494796 -0.014064008 -0.027559245 0.000219538 -0.010353241 0.000353125 0.011006497 -0.004364644 0.000030192 -0.015378742 0.011714810 0.005449851 0.000080469 0.031279717 0.000056295 0.000640739 -0.003211660 0.002000992 0.000244495 0.004597156 -0.000318278 -0.001929447 -0.001937349 0.000090652 0.003818331 -0.004270592 -0.000114165 -0.003638240 0.003964179 -0.001190319 0.000087872 0.043748452 0.013627677 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2759.52338968195 -2759.52344689914 -0.000057217186 -2759.52344638491 0.000000514223 -2759.52369848666 -0.000252101744 -2759.52369818251 0.000000304148 -2759.52369814712 0.000000035388 -2759.52369895922 -0.000000812099 -2759.52369896815 -0.000000008933 -2759.52369896923 -0.000000001078 -2759.52369896929 -0.000000000057 -2759.52369896926 0.000000000027 -2759.52369896933 -0.000000000067 -2759.52369897 12 2.750757335961e+03 -9.893770747720e+03 2.702624880440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063899. IVT= 166874 IEndB= 166874 NGot= 4160749568 MDV= 3865082490 LenX= 3865082490 LenY= 3865033649 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.727495 -100.726279 -100.724909 -100.722116 -100.721560 -10.002363 -10.000099 -9.996320 -9.995995 -9.993542 -9.968540 -9.960623 -9.954218 -9.949453 -9.948376 -9.946663 -9.943866 -9.206395 -9.205162 -9.203871 -9.201072 -9.200537 -7.032643 -7.031396 -7.029850 -7.027005 -7.026440 -7.018324 -7.017631 -7.017143 -7.016350 -7.015803 -7.015409 -7.013099 -7.012564 -7.012541 -7.012093 -0.862941 -0.844551 -0.819907 -0.810989 -0.798242 -0.778004 -0.765952 -0.728180 -0.703109 -0.686113 -0.676919 -0.603675 -0.584797 -0.568208 -0.551615 -0.498833 -0.479034 -0.477398 -0.461534 -0.441585 -0.429009 -0.416938 -0.415038 -0.412700 -0.395899 -0.384692 -0.380173 -0.365969 -0.355048 -0.353177 -0.342840 -0.329840 -0.317699 -0.300426 -0.296634 -0.289792 -0.288591 -0.287643 -0.283579 -0.278551 -0.256140 -0.251322 -0.239306 -0.235650 -0.087221 -0.080220 -0.070193 -0.067716 -0.065872 -0.048430 -0.031601 -0.009364 0.005718 0.054153 0.063260 0.097695 0.103788 0.123327 0.131414 0.136670 0.145577 0.148051 0.168086 0.173955 0.200860 0.208357 0.226540 0.247009 0.248428 0.259734 0.265649 0.284071 0.289522 0.297565 0.311903 0.316802 0.319885 0.325829 0.331985 0.338433 0.343918 0.346195 0.355572 0.362219 0.369488 0.377991 0.379267 0.384500 0.386285 0.397717 0.407166 0.417052 0.424090 0.442232 0.455357 0.478825 0.485401 0.490588 0.501250 0.509183 0.522415 0.536095 0.544708 0.562958 0.578204 0.597558 0.616961 0.628627 0.633945 0.635860 0.652660 0.667698 0.670903 0.675763 0.686442 0.694329 0.713906 0.732462 0.747253 0.748518 0.759633 0.768863 0.804159 0.821522 0.858388 0.859247 0.879347 0.892460 0.919227 0.927937 0.942920 0.969403 0.985881 0.995251 1.019243 1.054774 1.115275 1.117173 1.145784 1.168092 1.190147 1.219124 1.238160 1.299765 1.371808 1.408909 5.839589 5.845121 5.854277 5.857535 5.866523 5.874496 5.885030 5.886717 5.887055 5.889808 5.893588 5.899155 5.904172 5.921416 5.967110 8.717280 8.759586 8.817082 8.846990 8.932235 22.195491 22.377489 22.477877 22.503599 22.542071 22.575134 22.628777 22.636969 22.648044 22.653126 22.747836 22.753610 217.611793 217.655931 217.723149 217.759162 217.851130 137.016848 137.016812 137.016871 137.016831 137.016879 15.955624 15.955008 15.956174 15.955414 15.956553 15.954023 15.953781 15.953784 15.953565 15.953722 15.954610 15.954739 21.398268 21.398367 21.398169 21.398235 21.398135 20.478607 20.478687 20.478879 20.478967 20.478934 20.497872 20.498282 20.497801 20.498319 20.497750 20.497832 20.497623 20.497838 20.497646 20.497792 1.805736 1.852007 2.434207 2.470495 2.713896 2.503643 2.476376 2.165318 1.954718 2.118937 2.279518 1.718142 1.578671 1.882737 1.807849 1.524162 1.447631 1.407060 1.367195 1.922700 1.847222 1.555678 2.056764 1.579077 1.163068 1.227480 1.744149 1.901627 1.584349 1.843800 1.653998 1.787205 1.935108 2.295949 1.840288 2.360160 2.361995 2.206295 2.428527 2.544327 1.738931 1.651490 1.808801 1.926141 1.586905 1.553688 1.721726 1.699141 2.561408 2.720198 2.852255 2.776658 2.844849 1.891625 1.868762 1.289339 1.330825 1.413016 1.441473 1.512138 1.454499 1.049124 1.139940 1.176077 1.201466 1.580254 1.482662 1.327219 1.427147 1.312010 1.403074 1.387477 1.370294 1.620412 1.813987 2.301192 1.453932 1.696881 2.010368 2.077521 1.822530 1.766831 1.757320 1.929131 2.542025 1.922448 1.729521 1.721471 1.928439 2.150152 1.989571 2.123982 2.079052 1.866938 1.744330 2.272162 2.446622 2.275955 2.254805 2.364597 2.794925 2.339196 2.675599 2.922107 2.698593 2.255758 3.007907 3.101160 3.181452 2.903473 2.967724 3.016649 3.128170 3.156437 2.902907 2.918022 3.068772 2.983492 2.783456 2.941742 2.961005 2.824700 2.667951 2.916192 2.843489 2.923745 2.998377 2.936193 2.943728 3.053886 3.071260 3.147330 3.058570 3.055218 3.216567 3.289236 3.561176 3.711306 3.024551 3.193304 3.260120 3.415629 2.852784 3.444258 3.246883 3.024095 16.522627 16.520322 16.518751 16.518358 16.520964 16.569823 16.537579 16.534073 16.525623 16.571656 16.560426 16.556903 16.576035 16.511265 16.507031 34.829359 34.840043 34.877287 34.898712 34.934802 57.408043 57.403025 57.406602 57.406186 57.406744 57.408838 57.401515 57.398123 57.393363 57.394921 57.380362 57.389027 561.839176 561.882566 561.959658 561.997048 562.100183 2.750757335961D+03 PT2858.800S 2017-05-16T23:27:24.000+02:00 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 Cl Cl Cl Cl Cl C C C C C C C C C C C C H H H H H 0.051414 0.022548 0.036788 0.011815 0.013539 0.486235 0.422145 -0.369644 -0.354574 -0.351119 -0.335295 -0.091139 -0.142273 -0.177157 -0.210485 -0.209086 -0.169124 0.280644 0.263683 0.278037 0.261463 0.281584 0.00000 -10.00236 -10.00010 -9.99632 -9.99599 -9.99354 -9.96854 -9.96062 -9.95422 -9.94945 -9.94838 -9.94666 -9.94387 -9.20639 -9.20516 -9.20387 -9.20107 -9.20054 -7.03264 -7.03140 -7.02985 -7.02700 -7.02644 -7.01832 -7.01763 -7.01714 -7.01635 -7.01580 -7.01541 -7.01310 -7.01256 -7.01254 -7.01209 -0.86294 -0.84455 -0.81991 -0.81099 -0.79824 -0.77800 -0.76595 -0.72818 -0.70311 -0.68611 -0.67692 -0.60367 -0.58480 -0.56821 -0.55161 -0.49883 -0.47903 -0.47740 -0.46153 -0.44159 -0.42901 -0.41694 -0.41504 -0.41270 -0.39590 -0.38469 -0.38017 -0.36597 -0.35505 -0.35318 -0.34284 -0.32984 -0.31770 -0.30043 -0.29663 -0.28979 -0.28859 -0.28764 -0.28358 -0.27855 -0.25614 -0.25132 -0.23931 -0.23565 -0.08722 -0.08022 -0.07019 -0.06772 -0.06587 -0.04843 -0.03160 -0.00936 0.00572 0.05415 0.06326 0.09769 0.10379 0.12333 0.13141 0.13667 0.14558 0.14805 0.16809 0.17396 0.20086 0.20836 0.22654 0.24701 0.24843 0.25973 0.26565 0.28407 0.28952 0.29756 0.31190 0.31680 0.31989 0.32583 0.33198 0.33843 0.34392 0.34620 0.35557 0.36222 0.36949 0.37799 0.37927 0.38450 0.38629 0.39772 0.40717 0.41705 0.42409 0.44223 0.45536 0.47883 0.48540 0.49059 0.50125 0.50918 0.52241 0.53610 0.54471 0.56296 0.57820 0.59756 0.61696 0.62863 0.63395 0.63586 0.65266 0.66770 0.67090 0.67576 0.68644 0.69433 0.71391 0.73246 0.74725 0.74852 0.75963 0.76886 0.80416 0.82152 0.85839 0.85925 0.87935 0.89246 0.91923 0.92794 0.94292 0.96940 0.98588 0.99525 1.01924 1.05477 1.11528 1.11717 1.14578 1.16809 1.19015 1.21912 1.23816 1.29976 1.37181 1.40891 5.83959 5.84512 5.85428 5.85754 5.86652 5.87450 5.88503 5.88672 5.88705 5.88981 5.89359 5.89916 5.90417 5.92142 5.96711 8.71728 8.75959 8.81708 8.84699 8.93224 22.19549 22.37749 22.47788 22.50360 22.54207 22.57513 22.62878 22.63697 22.64804 22.65313 22.74784 22.75361 217.61179 217.65593 217.72315 217.75916 217.85113 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 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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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74385 1.22399 0.97508 1.00936 1.09557 0.92272 1.79903 1.78595 1.80218 0.22725 0.22849 0.22747 0.88012 0.71108 0.91469 0.84762 0.62858 0.95007 0.74384 1.22400 0.97492 1.00973 1.09189 0.93096 1.79947 1.80221 1.78562 0.22731 0.22758 0.22860 0.88412 0.91374 0.70593 0.87982 0.95939 0.63117 0.74385 1.22400 0.97492 1.00980 1.09457 0.92328 1.79623 1.78880 1.80217 0.22764 0.22822 0.22767 0.84282 0.74777 0.91253 0.81151 0.68099 0.95948 0.74384 1.22401 0.97475 1.01012 1.09109 0.92872 1.79882 1.78637 1.80217 0.22746 0.22851 0.22777 0.87503 0.71582 0.91147 0.87576 0.64524 0.96674 0.74384 1.22401 0.97470 1.01024 1.09051 0.92757 1.78146 1.80248 1.80345 0.22889 0.22778 0.22711 0.65334 0.91502 0.93380 0.54993 0.97489 0.96442 1.17434 0.81385 0.75215 0.41387 0.90343 0.90082 0.79586 -0.14566 -0.29261 0.23002 1.17432 0.81387 0.74912 0.42429 0.89605 0.81054 0.90386 -0.14513 0.23158 -0.26024 1.17443 0.81381 0.73347 0.75376 0.89329 0.80868 0.84836 -0.00045 0.03946 0.24656 1.17436 0.81397 0.75175 0.54378 0.90685 0.93250 0.78338 0.04285 0.18989 0.22263 1.17450 0.81379 0.74258 0.73767 0.91155 0.82518 0.79417 0.04758 0.25076 -0.01619 1.17441 0.81400 0.75558 0.54928 0.92049 0.76018 0.92538 0.06112 0.23367 0.14477 1.17445 0.81391 0.74242 0.65685 0.88113 0.82823 0.83836 -0.11133 -0.01634 0.24003 1.17448 0.81398 0.74941 0.64008 0.91461 0.79916 0.82739 -0.03327 -0.04522 0.24325 1.17435 0.81403 0.75164 0.51762 0.90335 0.78887 0.93500 0.01378 0.21204 0.08703 1.17437 0.81410 0.75332 0.51875 0.91440 0.77713 0.92850 0.02421 0.22452 0.09364 1.17435 0.81403 0.75159 0.53753 0.95818 0.87905 0.78845 0.16976 -0.04850 0.20563 1.17451 0.81399 0.75141 0.65487 0.75873 0.82341 0.95007 -0.04956 0.24420 -0.02170 0.50886 0.20981 0.51239 0.22953 0.50627 0.20837 0.51010 0.22570 0.50576 0.20607 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 Cl Cl Cl Cl Cl C C C C C C C C C C C C H H H H H 0.026901 -0.020292 0.003754 -0.033715 -0.033462 0.453944 0.401754 -0.311369 -0.361944 -0.281589 -0.338882 -0.047705 -0.083858 -0.197712 -0.222945 -0.230086 -0.099939 0.281334 0.258078 0.285365 0.264204 0.288166 0.00000 -8.35610704e-02 4.54028811e-01 -6.12644069e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2124 1.1540 -1.5572 1.9498 -133.8602 -137.2159 -128.6036 -0.3997 0.6339 -0.8311 -0.6336 -3.9894 4.6230 -0.3997 0.6339 -0.8311 19.5223 45.7304 -58.4636 -21.3330 10.9329 -9.4448 -29.5157 16.9476 -14.8590 4.8862 -7021.4013 -1988.9084 -917.0435 9.9005 -1.9561 3.0625 170.6892 52.4493 167.5857 -1556.8421 -1280.2191 -506.1346 52.3063 10.2475 -3.7670 0 -2759.523699 3.072E-9 2.135E-5 -0.4710727,-2.9659973,3.43707,-0.2971427,0.4713198,-0.6178813 C01 [X(C12H5Cl5)] -0.0835611 0.4540288 -0.6126441 @ -0.000002522 0.000008758 0.000012954 0.000015697 -0.000014259 0.000009221 0.000016199 -0.000011297 -0.000001791 0.000008022 0.000014050 0.000004520 -0.000010897 -0.000000729 0.000000635 -0.000068125 -0.000027220 0.000005982 0.000024127 0.000005906 0.000027724 0.000049213 -0.000000716 -0.000030552 0.000022820 0.000026710 0.000009554 0.000007048 0.000025084 -0.000037418 0.000028779 -0.000015435 -0.000027304 -0.000065308 -0.000004715 -0.000002298 -0.000032047 0.000000331 -0.000012523 -0.000013599 -0.000013653 0.000046580 -0.000026329 0.000011754 0.000021037 0.000051224 -0.000014025 0.000003279 0.000013656 -0.000002884 -0.000019386 0.000001738 0.000000843 -0.000002758 -0.000008925 0.000003864 0.000002080 -0.000000005 -0.000001821 -0.000005336 -0.000004206 -0.000003946 0.000000804 -0.000006559 0.000013400 -0.000005005 321.3933999999999 AuxInfo=1/0/N:15,11,9,14,16,17,13,7,6,10,12,8,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s6;s2s7;s7;s3s8;s4s9;s10;s11;s12s13;s5s14s15;s9;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000050100 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H5Cl5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 321.3933999999999 0 1 AuxInfo=1/0/N:15,11,9,14,16,17,13,7,6,10,12,8,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s6;s2s7;s7;s3s8;s4s9;s10;s11;s12s13;s5s14s15;s9;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14832.inp" -scrdir="/scratch/" chk=000050100-Freq.chk nprocshared=8 mem=31GB #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 000050100 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000077 0.000032 0.042915 0.013636 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.478749e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1680.8648465208 220 488 220 81 81 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 22 22 22 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 0 321.3933999999999 AuxInfo=1/0/N:15,11,9,14,16,17,13,7,6,10,12,8,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s6;s2s7;s7;s3s8;s4s9;s10;s11;s12s13;s5s14s15;s9;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.691392 0.000000 3.256895 5.697793 0.000000 6.422833 6.323501 5.529326 0.000000 6.708313 5.533009 9.707411 9.503773 0.000000 2.794085 3.159149 4.132572 4.112146 6.145324 0.000000 3.127844 2.808373 5.366256 5.288595 4.648871 1.496922 0.000000 1.805696 3.532665 2.811703 4.617672 7.025423 1.420367 2.556701 0.000000 4.107954 3.990521 4.622612 2.787214 6.922517 1.417755 2.508635 2.443152 0.000000 3.506677 1.817807 6.033791 6.229159 4.087669 2.561961 1.416761 3.361507 3.536842 0.000000 3.964893 4.110723 6.262783 5.828751 4.100579 2.521014 1.419533 3.545983 3.225329 2.421960 0.000000 2.797371 4.552082 1.807773 4.088118 8.408834 2.456392 3.844450 1.412845 2.815166 4.667483 4.767873 0.000000 4.606234 4.905895 4.068959 1.816718 8.315178 2.442689 3.802384 2.800960 1.405904 4.785209 4.526148 2.414485 0.000000 4.528799 2.766458 7.333467 7.437721 2.782421 3.861012 2.476826 4.673117 4.766682 1.408520 2.824909 6.024757 6.088350 0.000000 4.896846 4.631220 7.526540 7.100001 2.793019 3.831645 2.473872 4.808827 4.535168 2.814150 1.411090 6.104080 5.883153 2.461737 0.000000 4.117973 5.167375 2.762604 2.781573 8.998006 2.855474 4.351860 2.457541 2.459208 5.273131 5.188060 1.409783 1.405735 6.647088 6.578791 0.000000 5.109912 4.076013 7.970148 7.794770 1.818022 4.327313 2.830872 5.241804 5.145988 2.414109 2.421913 6.610655 6.526514 1.407785 1.407808 7.180435 0.000000 4.969271 4.278026 5.715660 2.921863 6.589368 2.175633 2.701513 3.434746 1.093169 3.631779 3.154017 3.908278 2.177011 4.663229 4.293427 3.447141 4.911569 0.000000 4.255317 4.976782 6.149910 5.479801 4.962703 2.707025 2.169708 3.640154 3.151750 3.414668 1.094923 4.662729 4.285162 3.919811 2.169872 4.950492 3.415421 3.113792 0.000000 5.163727 2.886825 7.980274 8.232038 2.921635 4.740494 3.463611 5.448965 5.631936 2.179883 3.917282 6.767790 6.906774 1.092404 3.452971 7.422734 2.183883 5.525543 5.012193 0.000000 5.727478 5.724147 8.296027 7.696811 2.930368 4.704044 3.464000 5.658167 5.291417 3.907201 2.183510 6.897711 6.593440 3.450112 1.093058 7.321680 2.179032 4.976837 2.509614 4.354295 0.000000 4.974283 6.114095 2.881467 2.927360 10.090026 3.947935 5.444319 3.446561 3.452249 6.343012 6.253773 2.177148 2.185112 7.725688 7.651857 1.092475 8.272600 4.353532 5.951258 8.477650 8.366009 0.000000 C12H5Cl5 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 0 321.3933999999999 AuxInfo=1/0/N:15,11,9,14,16,17,13,7,6,10,12,8,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s6;s2s7;s7;s3s8;s4s9;s10;s11;s12s13;s5s14s15;s9;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.4249955 0.1564427 0.1327054 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= 8778 NPrTT= 41983 LenC2= 7181 LenP2D= 22138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.46D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 201 204 204 204 204 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2759.27158206206 -2759.28673708369 -0.015155021626 -2759.45090281485 -0.164165731167 -2759.44686043605 0.004042378809 -2759.49787315143 -0.051012715379 -2759.52275038556 -0.024877234131 -2759.52335770396 -0.000607318403 -2759.52341135268 -0.000053648717 -2759.52342292928 -0.000011576607 -2759.52367903186 -0.000256102576 -2759.52367857726 0.000000454599 -2759.52367901238 -0.000000435125 -2759.52367953972 -0.000000527336 -2759.52367956935 -0.000000029625 -2759.52367957099 -0.000000001645 -2759.52367957121 -0.000000000215 -2759.52367957126 -0.000000000053 -2759.52367957120 0.000000000056 -2759.52367957 18 2.750757338414e+03 -9.893770637020e+03 2.702624772514e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301064251. IVT= 167226 IEndB= 167226 NGot= 4160749568 MDV= 3865082138 LenX= 3865082138 LenY= 3865033297 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= 24310 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 4160749124 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300904016. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.63D-14 1.45D-09 XBig12= 4.64D+02 7.34D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.63D-14 1.45D-09 XBig12= 6.43D+01 1.17D+00. 66 vectors produced by pass 2 Test12= 1.63D-14 1.45D-09 XBig12= 7.21D-01 1.32D-01. 66 vectors produced by pass 3 Test12= 1.63D-14 1.45D-09 XBig12= 1.57D-03 4.63D-03. 64 vectors produced by pass 4 Test12= 1.63D-14 1.45D-09 XBig12= 5.92D-07 9.86D-05. 19 vectors produced by pass 5 Test12= 1.63D-14 1.45D-09 XBig12= 1.30D-10 1.08D-06. 3 vectors produced by pass 6 Test12= 1.63D-14 1.45D-09 XBig12= 5.21D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 350 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.919 3.633 167.886 11.224 -7.912 115.424 428.374 7.944 327.501 24.086 -25.316 218.739 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1043.700S 2017-05-16T23:30:00.000+02:00 -100.72750 -100.72628 -100.72491 -100.72212 -100.72156 -10.00236 -10.00010 -9.99632 -9.99599 -9.99354 -9.96854 -9.96062 -9.95422 -9.94945 -9.94838 -9.94666 -9.94387 -9.20640 -9.20516 -9.20387 -9.20107 -9.20054 -7.03264 -7.03139 -7.02985 -7.02700 -7.02644 -7.01832 -7.01763 -7.01714 -7.01635 -7.01580 -7.01541 -7.01310 -7.01257 -7.01254 -7.01210 -0.86294 -0.84455 -0.81991 -0.81099 -0.79824 -0.77801 -0.76595 -0.72818 -0.70311 -0.68611 -0.67692 -0.60368 -0.58480 -0.56821 -0.55161 -0.49883 -0.47904 -0.47740 -0.46153 -0.44159 -0.42901 -0.41694 -0.41504 -0.41270 -0.39590 -0.38469 -0.38017 -0.36597 -0.35505 -0.35318 -0.34284 -0.32984 -0.31770 -0.30043 -0.29663 -0.28979 -0.28859 -0.28764 -0.28358 -0.27855 -0.25614 -0.25132 -0.23931 -0.23565 -0.08722 -0.08022 -0.07019 -0.06772 -0.06587 -0.04843 -0.03160 -0.00937 0.00572 0.05415 0.06326 0.09769 0.10378 0.12333 0.13141 0.13667 0.14558 0.14806 0.16812 0.17396 0.20087 0.20836 0.22654 0.24700 0.24845 0.25974 0.26564 0.28407 0.28952 0.29757 0.31192 0.31681 0.31987 0.32583 0.33198 0.33843 0.34392 0.34619 0.35559 0.36222 0.36949 0.37798 0.37926 0.38449 0.38628 0.39771 0.40717 0.41706 0.42410 0.44222 0.45536 0.47882 0.48541 0.49057 0.50124 0.50918 0.52241 0.53610 0.54471 0.56295 0.57820 0.59755 0.61695 0.62862 0.63393 0.63586 0.65266 0.66769 0.67089 0.67576 0.68643 0.69431 0.71391 0.73245 0.74724 0.74851 0.75962 0.76886 0.80416 0.82150 0.85839 0.85925 0.87932 0.89247 0.91923 0.92794 0.94293 0.96939 0.98588 0.99525 1.01921 1.05474 1.11528 1.11718 1.14579 1.16812 1.19016 1.21912 1.23816 1.29978 1.37180 1.40891 5.83959 5.84511 5.85428 5.85753 5.86653 5.87450 5.88504 5.88671 5.88706 5.88981 5.89358 5.89916 5.90417 5.92143 5.96710 8.71728 8.75958 8.81708 8.84699 8.93224 22.19549 22.37749 22.47788 22.50360 22.54207 22.57513 22.62878 22.63697 22.64804 22.65313 22.74784 22.75361 217.61179 217.65593 217.72315 217.75916 217.85113 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 Cl Cl Cl Cl Cl C C C C C C C C C C C C H H H H H 0.026898 -0.020324 0.003754 -0.033718 -0.033475 0.453968 0.401724 -0.311444 -0.361891 -0.281607 -0.338801 -0.047725 -0.083851 -0.197703 -0.222896 -0.230068 -0.099966 0.281341 0.258081 0.285353 0.264185 0.288164 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl Cl Cl C C C C C C C C C C C C 0.026898 -0.020324 0.003754 -0.033718 -0.033475 0.453968 0.401724 -0.311444 -0.080550 -0.281607 -0.080720 -0.047725 -0.083851 0.087651 0.041289 0.058096 -0.099966 0.00000 -7.84413338e-02 6.05387202e-01 -4.64453654e-01 2.50919472e+02 3.63259290e+00 1.67885597e+02 1.12242418e+01 -7.91238455e+00 1.15423895e+02 -2.3942 0.0013 0.0028 0.0035 1.6916 3.9949 21.6172 38.9536 45.3179 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 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 21.6127 38.9533 45.3162 84.8030 125.1706 142.1672 156.4569 166.1881 184.0132 194.4529 219.4375 244.5781 305.7359 311.7723 324.8124 370.3466 388.0682 410.6588 432.3983 464.7049 504.1874 540.7541 541.4109 582.0543 584.7756 652.4573 717.3285 721.7894 730.1133 775.8009 814.2826 824.5681 866.4796 868.8477 887.5067 954.6888 994.8013 1032.0071 1083.3474 1093.1194 1112.3009 1140.6104 1183.5640 1244.0733 1278.9833 1341.4268 1351.1800 1372.1541 1379.9592 1409.6230 1468.9953 1550.7520 1562.1720 1581.2031 1596.8514 3150.4730 3173.2547 3179.4098 3184.8648 3185.3148 14.4231 13.6530 17.8913 20.2260 8.4457 23.6522 9.6278 6.8452 18.3872 23.1758 5.6577 14.7432 8.5566 17.7621 8.7797 9.2093 9.9191 7.0415 3.7001 7.2491 7.2422 6.1074 6.6277 4.1651 4.8863 7.5603 5.8754 6.2657 4.7815 8.8823 7.3961 1.4428 1.4262 1.4136 1.4215 1.3553 7.8373 4.7209 2.7723 3.6294 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