Gaussian 09 GINC-KIMIK2030 CBGUSER 000299140 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 219.60219999999993 0 1 AuxInfo=1/0/N:14,15,13,10,9,11,12,3,6,5,7,8,4,16,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:25ClO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s3;s4s6;s4;s5;s6;s7;s8;s9s12;s10;s11s14;s1s2s8;s3;s3;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4927.inp" -scrdir="/scratch/" chk=000299140.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 000299140 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 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 3 4 4 4 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 5 6 17 18 5 7 8 9 7 10 11 12 16 13 19 14 20 15 21 13 22 23 15 24 25 1.7952 1.1894 1.51 1.511 1.1074 1.1076 1.4338 1.4692 1.3896 1.3824 1.4296 1.3849 1.3887 1.4126 1.4766 1.4095 1.0886 1.4067 1.0868 1.4055 1.0891 1.3906 1.0908 1.0902 1.3955 1.0899 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 5 5 5 6 6 17 5 5 7 3 3 4 3 3 7 4 4 6 4 4 12 5 5 13 6 6 14 7 7 15 8 8 13 9 9 12 10 10 15 11 11 14 1 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 17 18 17 18 18 7 8 8 4 9 9 7 10 10 6 11 11 12 16 16 13 19 19 14 20 20 15 21 21 13 22 22 12 23 23 15 24 24 14 25 25 2 8 8 103.0319 111.8931 111.8489 111.8421 111.758 106.5899 108.3473 119.3899 132.2616 110.0993 128.8054 121.0952 110.416 128.6983 120.8856 108.1053 131.5538 120.3407 119.4811 121.7391 118.7783 118.7029 121.2037 120.0934 118.3267 121.2987 120.3745 118.5349 121.4972 119.9671 120.3836 119.4898 120.1266 120.9451 119.2557 119.7993 120.9835 119.2429 119.7736 120.9282 119.2152 119.8566 119.0561 110.5768 130.3648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 6 6 17 17 18 18 5 5 17 17 18 18 7 7 8 8 5 5 8 8 5 5 7 7 3 3 4 4 3 3 10 10 3 3 7 7 4 4 6 6 4 4 16 16 4 4 12 12 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 10 10 24 24 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 15 4 9 4 9 4 9 7 10 7 10 7 10 3 9 3 9 6 11 6 11 12 16 12 16 13 19 13 19 4 11 4 11 14 20 14 20 15 21 15 21 13 22 13 22 1 2 1 2 12 23 12 23 15 24 15 24 14 25 14 25 9 23 9 23 11 25 11 25 -0.0251 -179.9709 -120.3285 59.7257 120.1562 -59.7895 0.103 -179.9861 120.4414 -59.6477 -120.1408 59.7701 -0.0583 179.8924 179.5979 -0.4514 0.1234 -179.7215 -179.4718 0.6833 0.5603 -178.9894 -179.8807 0.5696 -179.9411 0.1066 0.1184 -179.8339 -0.1421 179.7234 179.9389 -0.1956 -179.8287 0.117 0.074 -179.9803 -179.9926 0.31 0.1782 -179.5192 -0.3541 179.611 179.209 -0.8259 -83.4022 97.1672 97.045 -82.3855 0.0966 -179.8854 -179.9506 0.0674 0.0578 179.9969 -179.8884 0.0507 -0.0478 -179.9686 179.6544 -0.2664 0.0191 -179.999 -179.9458 0.0362 -0.0725 179.8478 179.9888 -0.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 7021 NPrTT= 35873 LenC2= 6468 LenP2D= 21965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.64D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00413 0.00956 0.01337 0.01530 0.01643 0.01753 0.01843 0.01966 0.02034 0.02053 0.02084 0.02088 0.02098 0.02133 0.02153 0.02160 0.02181 0.02201 0.02854 0.04955 0.07076 0.07818 0.08498 0.08656 0.09293 0.14616 0.15977 0.15999 0.16000 0.16011 0.16021 0.16038 0.21959 0.22215 0.22600 0.22701 0.23653 0.24112 0.24705 0.24960 0.24978 0.25477 0.28860 0.30540 0.31991 0.32850 0.32885 0.33806 0.34728 0.34798 0.34830 0.34863 0.34934 0.34975 0.35176 0.35965 0.36969 0.37573 0.40837 0.41718 0.43544 0.43673 0.44879 0.45972 0.46641 0.47825 0.48236 0.53874 0.98357 RFO step: Lambda=-9.66043992D-08. 1 2 0.00018865 0.00000005 0.00000024 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 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.64406 2.32051 2.87167 2.86988 2.09240 2.09428 2.70666 2.80146 2.69076 2.65278 2.70410 2.65583 2.67557 2.69611 2.80239 2.67636 2.07068 2.67536 2.07109 2.66898 2.06419 2.66224 2.06891 2.06855 2.67808 2.07046 2.06996 1.79553 1.95652 1.94232 1.95571 1.95587 1.86023 1.88701 2.06772 2.32690 1.92527 2.23152 2.12631 1.92648 2.24416 2.11227 1.88862 2.30423 2.08924 2.08271 2.20854 1.99182 2.08095 2.10316 2.09897 2.07622 2.10702 2.09990 2.07816 2.11870 2.08631 2.11171 2.07408 2.09693 2.09478 2.10082 2.08757 2.09971 2.09330 2.09012 2.11036 2.08465 2.08817 2.05882 1.97008 2.24575 -0.05200 3.07568 -2.15627 0.97140 2.04539 -1.11012 0.02506 -3.09122 2.12990 -0.98638 -2.06296 1.10395 0.05976 -3.06890 -3.13387 0.02066 -0.04262 3.04715 -3.12133 -0.03155 -0.06563 3.05863 3.00796 -0.15097 -3.10029 0.02534 0.02594 -3.13161 0.00926 -3.08802 3.12776 0.03048 3.10009 -0.03184 -0.01381 3.13745 -3.10910 0.03829 -0.02418 3.12321 0.06601 -3.10803 -3.06033 0.04882 -0.94709 2.33928 2.17795 -0.81887 -0.02679 3.12032 3.13072 -0.00536 -0.00858 -3.13936 3.12338 -0.00739 0.00212 -3.13944 3.13802 -0.00353 -0.01913 3.11699 -3.12786 0.00827 0.01457 -3.12707 -3.13782 0.00373 0.00007 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00003 0.00009 0.00003 -0.00001 0.00002 0.00002 -0.00007 -0.00004 -0.00004 0.00000 -0.00004 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00003 0.00003 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 0.00068 0.00006 0.00003 0.00000 -0.00001 -0.00001 -0.00012 0.00001 0.00017 0.00010 -0.00007 0.00007 0.00007 -0.00013 -0.00019 -0.00013 0.00000 -0.00009 0.00000 -0.00008 -0.00002 0.00011 -0.00001 0.00000 0.00008 -0.00001 0.00000 -0.00004 0.00001 -0.00004 -0.00002 0.00003 0.00006 0.00001 -0.00006 0.00005 0.00001 -0.00005 0.00004 0.00002 -0.00005 0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00007 0.00006 0.00000 -0.00005 0.00006 0.00000 -0.00003 0.00003 0.00001 0.00009 -0.00010 -0.00002 0.00012 -0.00011 -0.00002 0.00008 -0.00006 0.00002 0.00006 -0.00008 -0.00027 -0.00003 0.00020 -0.00012 -0.00009 -0.00008 -0.00005 -0.00013 -0.00010 -0.00001 0.00014 -0.00003 0.00012 0.00005 0.00020 0.00020 0.00017 0.00013 0.00011 -0.00020 -0.00030 -0.00011 -0.00021 -0.00016 -0.00020 -0.00025 -0.00029 -0.00005 -0.00001 -0.00002 0.00002 0.00012 0.00021 -0.00002 0.00007 -0.00018 -0.00016 -0.00001 0.00000 0.00003 0.00006 -0.00008 -0.00005 0.00013 0.00004 0.00016 0.00008 0.00015 0.00092 0.00011 0.00088 -0.00002 -0.00003 -0.00005 -0.00006 -0.00004 -0.00006 -0.00005 -0.00007 0.00003 0.00003 0.00001 0.00001 -0.00003 -0.00003 0.00005 0.00006 0.00003 0.00002 0.00005 0.00005 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00003 0.00009 0.00002 0.00002 0.00002 0.00001 -0.00011 -0.00004 -0.00002 0.00000 -0.00004 -0.00001 -0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00013 -0.00013 0.00003 -0.00006 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00005 0.00003 -0.00001 -0.00004 0.00005 -0.00001 0.00004 -0.00003 -0.00005 -0.00012 0.00017 -0.00004 -0.00010 0.00013 -0.00004 -0.00005 0.00009 -0.00001 -0.00004 0.00005 0.00007 -0.00001 -0.00006 -0.00001 0.00011 -0.00009 0.00001 0.00007 -0.00009 0.00003 0.00005 -0.00008 0.00009 0.00002 -0.00013 0.00052 0.00019 0.00041 0.00007 0.00040 0.00007 -0.00025 -0.00032 -0.00007 -0.00014 -0.00008 -0.00015 -0.00060 -0.00029 -0.00032 -0.00001 0.00043 0.00038 0.00009 0.00004 -0.00008 0.00002 0.00029 0.00039 0.00047 0.00016 0.00010 -0.00021 -0.00010 -0.00006 -0.00004 0.00000 0.00000 0.00007 -0.00008 0.00000 0.00013 0.00006 0.00008 0.00001 0.00007 -0.00003 -0.00001 -0.00011 -0.00025 -0.00012 -0.00016 -0.00004 -0.00011 -0.00007 0.00020 0.00024 0.00007 0.00025 -0.00001 0.00017 -0.00008 -0.00016 -0.00002 -0.00009 0.00003 -0.00001 0.00013 0.00009 0.00001 0.00008 -0.00016 -0.00009 0.00070 0.00005 0.00002 0.00000 0.00000 -0.00002 -0.00017 0.00004 0.00025 0.00012 -0.00005 0.00008 0.00007 -0.00024 -0.00023 -0.00015 0.00000 -0.00013 -0.00001 -0.00010 -0.00003 0.00011 0.00003 -0.00002 0.00009 0.00000 -0.00001 -0.00003 0.00014 -0.00017 0.00002 -0.00003 0.00006 0.00003 -0.00007 0.00005 0.00003 -0.00011 0.00007 0.00002 -0.00009 0.00007 -0.00003 0.00007 -0.00005 -0.00003 -0.00012 0.00014 -0.00003 -0.00017 0.00019 -0.00004 -0.00010 0.00014 -0.00001 -0.00007 0.00008 0.00007 0.00008 -0.00016 -0.00003 0.00023 -0.00020 0.00000 0.00015 -0.00015 0.00004 0.00012 -0.00016 -0.00018 -0.00001 0.00008 0.00040 0.00009 0.00033 0.00002 0.00027 -0.00004 -0.00025 -0.00017 -0.00010 -0.00001 -0.00003 0.00006 -0.00040 -0.00012 -0.00019 0.00010 0.00023 0.00008 -0.00002 -0.00017 -0.00023 -0.00018 0.00004 0.00010 0.00043 0.00015 0.00009 -0.00019 0.00002 0.00015 -0.00005 0.00007 -0.00018 -0.00009 -0.00009 0.00000 0.00016 0.00012 0.00000 -0.00004 0.00019 0.00001 0.00015 -0.00004 -0.00010 0.00080 -0.00005 0.00084 -0.00014 -0.00010 0.00014 0.00018 0.00003 0.00018 -0.00005 0.00010 -0.00005 -0.00012 -0.00001 -0.00008 0.00000 -0.00004 0.00018 0.00015 0.00003 0.00011 -0.00011 -0.00004 3.64476 2.32057 2.87169 2.86988 2.09240 2.09426 2.70649 2.80150 2.69102 2.65290 2.70405 2.65591 2.67564 2.69587 2.80216 2.67621 2.07068 2.67522 2.07108 2.66887 2.06416 2.66235 2.06893 2.06853 2.67817 2.07046 2.06995 1.79550 1.95666 1.94215 1.95573 1.95584 1.86029 1.88704 2.06765 2.32696 1.92530 2.23142 2.12638 1.92650 2.24407 2.11234 1.88860 2.30431 2.08919 2.08268 2.20843 1.99196 2.08092 2.10299 2.09916 2.07618 2.10692 2.10005 2.07815 2.11863 2.08639 2.11178 2.07416 2.09677 2.09475 2.10105 2.08737 2.09971 2.09346 2.08997 2.11040 2.08477 2.08801 2.05865 1.97007 2.24582 -0.05159 3.07577 -2.15595 0.97142 2.04566 -1.11015 0.02481 -3.09139 2.12980 -0.98640 -2.06299 1.10400 0.05936 -3.06901 -3.13406 0.02076 -0.04239 3.04723 -3.12135 -0.03172 -0.06587 3.05845 3.00800 -0.15087 -3.09987 0.02549 0.02603 -3.13180 0.00928 -3.08787 3.12770 0.03055 3.09991 -0.03193 -0.01390 3.13744 -3.10894 0.03842 -0.02418 3.12317 0.06620 -3.10802 -3.06018 0.04878 -0.94719 2.34007 2.17790 -0.81803 -0.02692 3.12021 3.13087 -0.00518 -0.00855 -3.13918 3.12333 -0.00730 0.00207 -3.13956 3.13800 -0.00362 -0.01914 3.11695 -3.12768 0.00841 0.01460 -3.12696 -3.13793 0.00369 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000018 0.001096 0.000189 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.285870e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 3 4 4 4 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 5 6 17 18 5 7 8 9 7 10 11 12 16 13 19 14 20 15 21 13 22 23 15 24 25 1.9284 1.228 1.5196 1.5187 1.1072 1.1082 1.4323 1.4825 1.4239 1.4038 1.4309 1.4054 1.4158 1.4267 1.483 1.4163 1.0958 1.4157 1.096 1.4124 1.0923 1.4088 1.0948 1.0946 1.4172 1.0956 1.0954 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 5 5 5 6 6 17 5 5 7 3 3 4 3 3 7 4 4 6 4 4 12 5 5 13 6 6 14 7 7 15 8 8 13 9 9 12 10 10 15 11 11 14 1 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 17 18 17 18 18 7 8 8 4 9 9 7 10 10 6 11 11 12 16 16 13 19 19 14 20 20 15 21 21 13 22 22 12 23 23 15 24 24 14 25 25 2 8 8 102.8762 112.1005 111.2865 112.0541 112.063 106.5834 108.1176 118.4715 133.3218 110.3099 127.8569 121.8283 110.3792 128.5808 121.0242 108.21 132.0229 119.7046 119.3304 126.5403 114.1228 119.2294 120.5022 120.2621 118.9588 120.7233 120.3155 119.07 121.3926 119.5366 120.9923 118.8362 120.1454 120.022 120.3683 119.609 120.3045 119.9375 119.7551 120.9147 119.4417 119.6436 117.9618 112.8771 128.6718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 6 6 17 17 18 18 5 5 17 17 18 18 7 7 8 8 5 5 8 8 5 5 7 7 3 3 4 4 3 3 10 10 3 3 7 7 4 4 6 6 4 4 16 16 4 4 12 12 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 10 10 24 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 4 9 4 9 4 9 7 10 7 10 7 10 3 9 3 9 6 11 6 11 12 16 12 16 13 19 13 19 4 11 4 11 14 20 14 20 15 21 15 21 13 22 13 22 1 2 1 2 12 23 12 23 15 24 15 24 14 25 14 25 9 23 9 23 11 25 11 -2.9791 176.2236 -123.5454 55.6573 117.1924 -63.6049 1.4359 -177.1137 122.034 -56.5156 -118.199 63.2514 3.4242 -175.8349 -179.5573 1.1836 -2.4422 174.5889 -178.8389 -1.8078 -3.7606 175.2466 172.3431 -8.6497 -177.6337 1.4521 1.4863 -179.428 0.5303 -176.9308 179.2072 1.7461 177.6219 -1.8242 -0.7915 179.7624 -178.1383 2.1941 -1.3855 178.9469 3.7821 -178.0769 -175.3438 2.7971 -54.2642 134.0306 124.7873 -46.9178 -1.5348 178.7809 179.3772 -0.3071 -0.4917 -179.872 178.9567 -0.4236 0.1212 -179.8764 179.7951 -0.2025 -1.0963 178.5904 -179.2131 0.4736 0.8346 -179.1678 -179.784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.60219999999993 AuxInfo=1/0/N:14,15,13,10,9,11,12,3,6,5,7,8,4,16,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:25ClO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s3;s4s6;s4;s5;s6;s7;s8;s9s12;s10;s11s14;s1s2s8;s3;s3;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.590660 0.000000 5.638087 5.705743 0.000000 3.438370 3.369479 2.413346 0.000000 4.687023 4.663621 1.510042 1.433842 0.000000 5.114056 5.217147 1.511009 2.346864 2.364823 0.000000 3.799846 3.844127 2.415355 1.469213 2.353873 1.429595 0.000000 2.695629 2.422798 3.721919 1.389637 2.437757 3.716204 2.614535 0.000000 5.229126 5.148497 2.609104 2.452379 1.382359 3.725790 3.668897 2.829889 0.000000 6.029310 6.185642 2.611080 3.664273 3.727840 1.384895 2.448322 4.988364 5.063691 0.000000 3.613860 3.681067 3.728519 2.606484 3.719673 2.444967 1.388687 3.324954 4.987378 2.842000 0.000000 3.555076 3.259430 4.284590 2.420429 2.788563 4.707475 3.848510 1.412557 2.436470 6.063293 4.713573 0.000000 4.742334 4.555443 3.854412 2.799839 2.401909 4.706195 4.245877 2.432334 1.409504 6.088955 5.381809 1.390631 0.000000 5.891422 6.062346 3.850531 4.232399 4.701364 2.396939 2.786222 5.377612 6.081731 1.406653 2.437015 6.633911 6.921581 0.000000 4.824037 4.961996 4.278642 3.828575 4.698353 2.782255 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5.507463 3.419562 2.165833 2.626613 5.296648 5.289009 6.373975 5.017662 0.000000 3.642030 3.248811 5.374207 3.405424 3.879344 5.735868 4.765014 2.168447 3.423975 7.069637 5.457667 1.090802 2.155553 7.541290 6.852503 2.682680 5.930852 5.931549 4.316920 7.879621 5.149013 0.000000 5.552606 5.348940 4.759064 3.889993 3.387244 5.735267 5.333995 3.419248 2.162656 7.110386 6.467580 2.151547 1.090174 7.990592 7.717820 4.637436 5.081550 5.081001 2.488117 7.636457 6.557514 2.479895 0.000000 6.840725 7.035600 4.757160 5.320509 5.731522 3.383675 3.876028 6.462795 7.104533 2.159701 3.420578 7.723751 7.991183 1.089861 2.155363 6.647063 5.079658 5.077616 7.632147 2.488649 4.312632 8.628176 9.053735 0.000000 5.144550 5.286443 5.367142 4.745307 5.726371 3.871759 3.387734 5.449766 7.056615 3.422379 2.158151 6.852682 7.534747 2.155999 1.089558 5.103199 5.926668 5.921123 7.868662 4.316256 2.481352 7.537940 8.622238 2.479085 0.000000 0.6609137 0.4565550 0.2970749 -9.92640 -9.92457 -9.91961 -9.91918 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156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 -100.70573 -18.80940 -10.04978 -9.93989 -9.93144 -9.92640 -9.92457 -9.91961 -9.91918 -9.91914 -9.91866 -9.91795 -9.90995 -9.90946 -9.90929 -9.90831 -9.18665 -7.01061 -7.00044 -6.99803 -1.04056 -0.83150 -0.79741 -0.78348 -0.74510 -0.72123 -0.69495 -0.66581 -0.64094 -0.60837 -0.56468 -0.54751 -0.53848 -0.50377 -0.47595 -0.45883 -0.45162 -0.43849 -0.42252 -0.41886 -0.41348 -0.40459 -0.39368 -0.38533 -0.37876 -0.36796 -0.34472 -0.33417 -0.33098 -0.32800 -0.31246 -0.30266 -0.28700 -0.28343 -0.26772 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6.794927 7.811252 2.922888 4.537960 4.301271 2.179488 3.465155 5.945386 5.540632 1.095976 3.953179 6.894338 6.730480 2.184460 3.451238 6.791837 3.014252 3.070026 5.763329 0.000000 2.716924 3.577601 4.614236 2.982283 4.304581 3.462499 2.192947 3.273289 5.454918 3.949400 1.092325 4.688136 5.606967 3.445172 2.170032 2.878757 5.325490 5.325683 6.433745 5.045294 0.000000 4.134311 2.733063 5.408711 3.446000 3.901626 5.784859 4.821521 2.177356 3.440313 7.140251 5.545495 1.094818 2.175427 7.637799 6.944611 2.591621 5.955807 5.959656 4.347549 7.944155 5.249715 0.000000 5.956044 5.062852 4.798746 3.945508 3.428696 5.788633 5.396310 3.454573 2.184386 7.179929 6.559057 2.169507 1.094628 8.082187 7.810168 4.609811 5.082542 5.136202 2.521885 7.693991 6.660518 2.499458 0.000000 6.550694 7.775020 4.801944 5.381335 5.783743 3.425493 3.924035 6.565697 7.172219 2.180123 3.449010 7.821177 8.084525 1.095638 2.179453 6.900357 5.098030 5.152117 7.677729 2.515739 4.340811 8.730152 9.148911 0.000000 4.865842 6.032926 5.409901 4.800246 5.772262 3.906642 3.430019 5.545606 7.125412 3.445865 2.171518 6.949939 7.632681 2.178030 1.095373 5.361006 5.948984 5.987860 7.923223 4.351438 2.489278 7.639990 8.722056 2.502713 0.000000 0.6436726 0.4454547 0.2859832 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= 182 182 182 182 182 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7021 NPrTT= 35873 LenC2= 6452 LenP2D= 21812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.84D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1073.00317379291 -1072.81128758935 0.191886203565 -1073.18693031547 -0.375642726128 -1073.26467086010 -0.077740544623 -1073.28179906329 -0.017128203191 -1073.28289487141 -0.001095808116 -1073.28314030681 -0.000245435409 -1073.28316658810 -0.000026281283 -1073.28317080805 -0.000004219954 -1073.28326595315 -0.000095145097 -1073.28326498422 0.000000968930 -1073.28326640235 -0.000001418127 -1073.28326646616 -0.000000063815 -1073.28326654558 -0.000000079422 -1073.28326654794 -0.000000002360 -1073.28326654806 -0.000000000119 -1073.28326654810 -0.000000000040 -1073.28326654809 0.000000000010 -1073.28326655 18 1.069730707922e+03 -4.722921569463e+03 1.478383270435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.57863151e-01 1.50352657e+00 -1.65784668e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.002113733 -0.018736283 -0.040235663 -0.010054993 -0.036692694 0.061381461 0.002306968 0.004534383 -0.000314403 0.014006132 0.013843627 -0.000718920 0.008654575 -0.008601626 0.000179452 -0.010554756 0.001589029 0.000171514 -0.004630772 0.015564413 -0.000904284 -0.011778897 -0.001134670 0.003551434 -0.006747657 0.007120804 -0.000277593 0.006747337 0.001156292 -0.000237964 0.001297884 -0.013778875 0.001109516 -0.004770663 -0.011316663 0.002417254 -0.006784188 0.013076993 -0.001115541 0.013624245 0.003593488 -0.000435774 -0.002633913 -0.012769990 0.000654922 0.006105748 0.040390892 -0.025740243 -0.000091278 0.000552131 0.000005587 -0.000167018 0.000521613 0.000017838 0.000264502 0.004654276 -0.000246684 0.003625973 0.004789644 -0.000304753 -0.000411926 -0.003230632 0.000580582 -0.002683791 -0.001321120 0.000292982 -0.003450957 0.000958083 0.000000617 0.004031817 -0.001264459 0.000008704 0.001981897 -0.003498657 0.000159960 0.061381461 0.012554275 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1073.29588086207 -1073.29589688934 -0.000016027271 -1073.29588865669 0.000008232646 -1073.29589862635 -0.000009969664 -1073.29589882750 -0.000000201149 -1073.29589885073 -0.000000023227 -1073.29589885304 -0.000000002313 -1073.29589885321 -0.000000000168 -1073.29589885320 0.000000000008 -1073.29589885321 -0.000000000005 -1073.29589885 10 1.068884449873e+03 -4.690056523121e+03 1.462523732744e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 -100.691933 -18.811474 -10.052692 -9.952329 -9.943340 -9.934849 -9.933639 -9.929598 -9.927687 -9.926845 -9.925681 -9.924144 -9.916418 -9.915449 -9.913864 -9.913277 -9.170678 -6.995031 -6.984479 -6.982593 -1.015251 -0.828591 -0.787768 -0.756711 -0.742377 -0.717250 -0.693355 -0.666206 -0.642852 -0.608671 -0.564536 -0.547286 -0.537492 -0.504059 -0.475954 -0.454808 -0.448593 -0.428638 -0.418812 -0.416142 -0.409321 -0.405346 -0.394492 -0.380935 -0.378697 -0.367629 -0.343201 -0.336333 -0.331862 -0.329107 -0.315883 -0.304946 -0.275847 -0.270836 -0.265070 -0.257898 -0.243546 -0.229694 -0.213127 -0.111170 -0.073022 -0.061848 -0.044423 -0.025669 -0.011312 0.062651 0.070723 0.088946 0.108514 0.111746 0.115385 0.121543 0.125212 0.126278 0.139890 0.162503 0.165909 0.176254 0.184207 0.188805 0.205396 0.206418 0.218765 0.231188 0.232898 0.242502 0.249209 0.256239 0.271034 0.273298 0.278017 0.289168 0.299187 0.307148 0.313232 0.323224 0.334977 0.344430 0.347877 0.351435 0.358997 0.361802 0.365325 0.367598 0.378270 0.390518 0.399389 0.405266 0.413131 0.415767 0.424648 0.432185 0.434249 0.443924 0.453407 0.464117 0.487400 0.492575 0.518248 0.524735 0.532157 0.551423 0.555705 0.573282 0.588966 0.592321 0.610185 0.617399 0.628986 0.650560 0.658638 0.686328 0.711812 0.722638 0.728896 0.755278 0.773052 0.787882 0.807376 0.811277 0.831758 0.849469 0.874372 0.918488 0.926589 0.938767 0.944666 0.956444 0.984924 1.002430 1.012501 1.078766 1.092173 1.116096 1.131346 1.155043 1.166986 1.181213 1.217489 1.229811 1.256686 1.329200 1.414434 1.441480 1.477833 1.617569 5.903437 5.926695 5.942160 8.741305 22.247698 22.442151 22.480101 22.524498 22.568253 22.586740 22.601065 22.630528 22.665262 22.688381 22.699999 22.728921 22.778705 22.795325 41.479227 217.624709 137.016913 29.115974 15.955645 15.953518 15.952766 15.953005 15.954702 15.954328 15.955683 15.952674 15.953171 15.955184 15.955911 15.954596 15.954263 15.955837 21.398275 20.481084 20.495439 20.497658 2.717072 1.473818 1.527294 2.330645 1.825045 1.902934 1.627672 1.686808 1.572157 1.659956 1.572910 1.435270 1.469598 1.691154 1.346900 1.243942 1.572379 1.602885 1.240202 1.398597 1.824465 1.429276 1.361064 1.427625 1.541841 1.462398 1.151683 1.454076 1.474616 1.006049 1.512839 1.473451 1.507581 2.270730 1.998611 2.140846 1.647403 1.224205 1.269595 1.900147 1.717116 1.872495 1.514295 2.034862 1.818411 1.653739 1.151491 1.121549 1.187632 1.250089 1.619487 1.390394 1.185227 1.294356 1.209278 1.229122 1.009950 1.317059 1.600740 1.605886 1.554009 1.194434 1.264660 1.291893 1.520174 1.572521 1.479554 1.241861 1.661354 1.287216 1.359296 2.006918 1.570314 1.621103 1.398177 1.442904 1.489259 1.687695 1.771772 1.494164 1.691878 1.653637 1.780502 1.911227 1.715992 2.275603 2.040604 1.742662 1.945187 1.666074 2.364650 1.983303 2.521679 1.990176 1.853342 1.875500 1.988994 1.815522 1.632577 2.305796 2.028040 1.961983 2.447506 2.493825 2.672795 2.063059 3.199626 3.058722 3.219741 2.533743 2.426690 2.486546 2.344881 2.691651 2.745002 2.546182 2.622773 2.748756 2.819301 2.539536 2.713368 2.414520 2.665183 2.970138 2.950687 2.888099 2.946067 3.016681 2.912251 2.870137 2.907467 3.484863 2.652839 2.863417 2.870794 2.625705 2.853912 2.841677 2.858302 3.100078 2.925558 2.881320 2.896102 2.882663 2.952563 5.075781 16.519726 16.554232 16.534595 34.797129 57.412627 57.406655 57.401787 57.409472 57.407572 57.404806 57.406328 57.411369 57.399102 57.397026 57.393893 57.395341 57.386017 57.380242 105.844767 561.814825 1.068884449873D+03 PT2575.500S 2018-04-20T10:14:09.000+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 23 24 25 Cl O C C C C C C C C C C C C C C H H H H H H H H H -0.018134 -0.043663 -0.706678 0.042659 0.334960 0.291538 0.160693 0.362484 -0.442545 -0.438285 -0.348875 -0.365044 -0.226776 -0.230856 -0.268357 -0.318632 0.248228 0.248245 0.253023 0.250336 0.261151 0.250827 0.237396 0.231390 0.234912 0.00000 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74386 1.22398 0.97486 1.01099 1.08681 0.92799 1.79837 1.79881 1.78958 0.22807 0.22806 0.22902 0.86142 0.86786 0.74666 0.92174 0.91721 0.74621 1.13259 0.85904 0.98756 0.85728 1.02636 1.22167 1.10877 0.28664 0.31838 0.29418 1.17419 0.81413 0.71965 0.69852 0.86412 0.91077 0.93228 0.18062 0.15969 0.24720 1.17437 0.81365 0.75251 0.50604 0.91225 0.91615 0.76704 -0.09084 -0.06226 0.20878 1.17439 0.81376 0.75544 0.42069 0.91322 0.90903 0.76034 -0.07526 -0.17755 0.21138 1.17439 0.81376 0.75430 0.43073 0.93256 0.88824 0.76154 -0.11654 -0.11432 0.20718 1.17435 0.81373 0.75174 0.46893 0.88772 0.93063 0.78985 -0.07862 -0.12493 0.21397 1.17430 0.81389 0.75072 0.42171 0.93019 0.85934 0.83201 -0.15271 -0.18813 0.22309 1.17438 0.81401 0.75165 0.57491 0.91723 0.94697 0.75270 0.04762 0.20413 0.23012 1.17436 0.81403 0.74809 0.57082 0.92526 0.92932 0.76961 0.09505 0.15171 0.24299 1.17437 0.81398 0.75336 0.55150 0.92918 0.93246 0.75275 0.07860 0.12042 0.23405 1.17441 0.81400 0.75586 0.55873 0.92770 0.92323 0.75114 0.13396 0.10115 0.23219 1.17440 0.81415 0.75555 0.52133 0.93217 0.91633 0.76078 0.09565 0.01663 0.24077 1.17443 0.81414 0.75669 0.53027 0.94033 0.90840 0.74941 0.14562 -0.02886 0.24088 1.17441 0.81413 0.75522 0.52993 0.91463 0.93261 0.75711 0.00669 0.12420 0.24428 1.17479 0.81363 0.78694 0.64788 0.73712 0.89441 0.76433 0.17607 0.13243 0.10134 0.50482 0.24764 0.50359 0.24451 0.51527 0.23473 0.51594 0.23988 0.51471 0.22940 0.51273 0.22653 0.51443 0.24645 0.51562 0.25476 0.51542 0.25242 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O C C C C C C C C C C C C C C H H H H H H H H H -0.101494 -0.092495 -0.701178 0.102307 0.294541 0.268155 0.172631 0.335603 -0.413721 -0.421242 -0.340671 -0.372372 -0.227761 -0.231308 -0.253203 -0.228937 0.247542 0.251896 0.249997 0.244178 0.255889 0.260740 0.239123 0.229619 0.232161 0.00000 6.65747890e-01 1.83835590e+00 1.13221191e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6922 4.6726 0.2878 4.9779 -87.9178 -94.8349 -105.5463 -8.6948 0.5567 -1.8144 8.1818 1.2648 -9.4466 -8.6948 0.5567 -1.8144 38.8307 101.8818 36.6963 35.7524 42.1394 9.2850 9.0765 22.0711 13.6031 -6.6288 -2529.1309 -1875.4408 -312.6331 -150.4225 -1.9025 -161.0218 -104.3725 -6.2032 -94.4286 -774.5251 -585.7431 -390.9800 -19.3112 7.6844 -13.8379 0 -1073.2958989 3.941E-9 4.062E-5 6.0829996,0.9403512,-7.0233509,-6.4644057,0.4138981,-1.3489796 C01 [X(C14H9Cl1O1)] 0.6657479 1.8383559 0.1132212 @ 0.000009486 -0.000031613 -0.000062366 -0.000041394 -0.000008138 -0.000001904 0.000006008 0.000020403 0.000033704 0.000073888 0.000076135 0.000015140 0.000010702 -0.000076542 -0.000033505 -0.000026979 -0.000020085 -0.000001601 -0.000007388 0.000010956 -0.000011427 -0.000199590 -0.000037134 -0.000002581 -0.000078605 0.000005094 -0.000006322 0.000054549 -0.000024240 0.000002714 0.000048493 -0.000026543 0.000007227 0.000093852 -0.000052657 -0.000001427 0.000029261 0.000059291 -0.000002721 0.000000246 0.000063462 -0.000009916 -0.000050207 -0.000013686 0.000002550 0.000084458 0.000067869 0.000063232 0.000005077 0.000000944 -0.000000202 -0.000011734 -0.000007134 0.000001100 0.000017729 -0.000003321 0.000000660 -0.000014656 0.000007609 0.000000769 0.000005364 0.000015151 -0.000001983 -0.000014509 0.000001246 -0.000004077 -0.000009646 -0.000025973 -0.000000307 -0.000000562 -0.000012096 0.000009809 0.000016158 0.000011001 0.000003437 219.60219999999993 AuxInfo=1/0/N:14,15,13,10,9,11,12,3,6,5,7,8,4,16,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:25ClO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s3;s4s6;s4;s5;s6;s7;s8;s9s12;s10;s11s14;s1s2s8;s3;s3;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000299140 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C14H9ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.60219999999993 0 1 AuxInfo=1/0/N:14,15,13,10,9,11,12,3,6,5,7,8,4,16,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:25ClO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s3;s4s6;s4;s5;s6;s7;s8;s9s12;s10;s11s14;s1s2s8;s3;s3;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5643.inp" -scrdir="/scratch/" chk=000299140-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 000299140 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 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000223 0.000054 0.003919 0.001302 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.932513e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1085.3524189089 186 432 186 59 59 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.60219999999993 AuxInfo=1/0/N:14,15,13,10,9,11,12,3,6,5,7,8,4,16,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:25ClO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s3;s4s6;s4;s5;s6;s7;s8;s9s12;s10;s11s14;s1s2s8;s3;s3;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.728924 0.000000 5.529640 6.059573 0.000000 3.402925 3.653806 2.423159 0.000000 4.690794 4.857187 1.519620 1.432304 0.000000 4.907559 5.721995 1.518676 2.360332 2.375749 0.000000 3.606580 4.361882 2.422295 1.482469 2.360040 1.430949 0.000000 2.853269 2.445979 3.758626 1.423892 2.454273 3.766225 2.668652 0.000000 5.392159 5.161066 2.626436 2.478481 1.403792 3.753786 3.700789 2.852150 0.000000 5.775882 6.795608 2.635067 3.698940 3.758448 1.405404 2.468963 5.061405 5.108140 0.000000 3.374316 4.338763 3.757475 2.648119 3.752303 2.461736 1.415850 3.407398 5.046489 2.857244 0.000000 3.926844 2.989509 4.315293 2.460331 2.806815 4.753504 3.902329 1.426719 2.446853 6.130532 4.798343 0.000000 5.075705 4.380036 3.885716 2.850970 2.432716 4.754260 4.304129 2.467829 1.416270 6.154642 5.470317 1.408796 0.000000 5.614785 6.770413 3.887375 4.287408 4.746883 2.430268 2.828466 5.474629 6.144522 1.415737 2.461669 6.726115 7.010846 0.000000 4.541577 5.676055 4.315770 3.876866 4.738758 2.811334 2.437746 4.793077 6.113388 2.457131 1.412363 6.160419 6.717708 1.417177 0.000000 1.928354 1.227963 5.017801 2.596351 3.864291 4.677719 3.330252 1.482958 4.326258 5.791157 3.473503 2.442149 3.762490 5.861610 4.865018 0.000000 6.480247 6.702618 1.107250 3.209518 2.191197 2.189786 3.198589 4.469521 2.970708 2.986143 4.447280 4.877546 4.283735 4.292355 4.873346 5.767276 0.000000 5.944186 6.791508 1.108246 3.160770 2.181795 2.190661 3.174437 4.421898 3.004120 3.024922 4.453369 4.879878 4.317439 4.334990 4.904992 5.675805 1.776139 0.000000 6.432424 6.238821 2.903949 3.470306 2.175506 4.285521 4.531743 3.947782 1.095758 5.530163 5.925194 3.440811 2.184187 6.712220 6.871654 5.420721 2.980802 3.042250 0.000000 6.794927 7.811252 2.922889 4.537960 4.301270 2.179488 3.465155 5.945387 5.540632 1.095976 3.953180 6.894338 6.730480 2.184460 3.451238 6.791837 3.014252 3.070026 5.763329 0.000000 2.716923 3.577602 4.614237 2.982283 4.304581 3.462500 2.192948 3.273289 5.454917 3.949401 1.092325 4.688136 5.606966 3.445172 2.170032 2.878757 5.325490 5.325683 6.433745 5.045294 0.000000 4.134311 2.733062 5.408711 3.446001 3.901627 5.784859 4.821522 2.177356 3.440313 7.140252 5.545495 1.094818 2.175427 7.637799 6.944611 2.591621 5.955808 5.959656 4.347549 7.944155 5.249715 0.000000 5.956044 5.062852 4.798746 3.945509 3.428697 5.788633 5.396310 3.454573 2.184387 7.179929 6.559057 2.169507 1.094628 8.082187 7.810168 4.609811 5.082543 5.136203 2.521886 7.693991 6.660518 2.499458 0.000000 6.550694 7.775021 4.801944 5.381334 5.783743 3.425492 3.924035 6.565697 7.172219 2.180123 3.449010 7.821177 8.084525 1.095638 2.179453 6.900357 5.098029 5.152117 7.677729 2.515739 4.340811 8.730152 9.148911 0.000000 4.865842 6.032926 5.409900 4.800245 5.772261 3.906642 3.430018 5.545606 7.125412 3.445865 2.171518 6.949939 7.632680 2.178030 1.095373 5.361006 5.948984 5.987859 7.923222 4.351438 2.489278 7.639990 8.722056 2.502714 0.000000 C14H9ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.60219999999993 AuxInfo=1/0/N:14,15,13,10,9,11,12,3,6,5,7,8,4,16,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:25ClO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s3;s4s6;s4;s5;s6;s7;s8;s9s12;s10;s11s14;s1s2s8;s3;s3;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.6436726 0.4454546 0.2859832 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= 7021 NPrTT= 35873 LenC2= 6452 LenP2D= 21812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.84D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1073.03665550745 -1072.76312137324 0.273534134207 -1073.15061936772 -0.387497994481 -1073.27966064043 -0.129041272708 -1073.28708836191 -0.007427721481 -1073.29514399363 -0.008055631712 -1073.29574279750 -0.000598803878 -1073.29583698777 -0.000094190269 -1073.29585483030 -0.000017842529 -1073.29585757126 -0.000002740962 -1073.29588397174 -0.000026400476 -1073.29588344516 0.000000526578 -1073.29588417489 -0.000000729724 -1073.29588424434 -0.000000069450 -1073.29588430502 -0.000000060684 -1073.29588430684 -0.000000001824 -1073.29588430696 -0.000000000111 -1073.29588430696 -0.000000000005 -1073.29588430693 0.000000000032 -1073.29588431 19 1.068884538604e+03 -4.690056700673e+03 1.462523858853e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 939524096 MDV= 788167037 LenX= 788167037 LenY= 788132000 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509230. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.61D-15 1.28D-09 XBig12= 6.25D+02 1.59D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.61D-15 1.28D-09 XBig12= 1.12D+02 1.75D+00. 75 vectors produced by pass 2 Test12= 9.61D-15 1.28D-09 XBig12= 6.10D-01 7.78D-02. 75 vectors produced by pass 3 Test12= 9.61D-15 1.28D-09 XBig12= 4.87D-04 2.05D-03. 66 vectors produced by pass 4 Test12= 9.61D-15 1.28D-09 XBig12= 1.90D-07 3.40D-05. 15 vectors produced by pass 5 Test12= 9.61D-15 1.28D-09 XBig12= 2.06D-11 4.57D-07. 3 vectors produced by pass 6 Test12= 9.61D-15 1.28D-09 XBig12= 2.83D-15 6.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 384 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.188 18.884 192.595 -10.596 7.826 83.914 450.026 33.027 407.337 -49.153 24.758 165.901 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1427S 2018-04-20T10:20:15.000+02:00 -100.69194 -18.81148 -10.05269 -9.95233 -9.94334 -9.93485 -9.93364 -9.92959 -9.92768 -9.92684 -9.92568 -9.92414 -9.91641 -9.91545 -9.91386 -9.91327 -9.17068 -6.99503 -6.98448 -6.98259 -1.01525 -0.82859 -0.78777 -0.75671 -0.74238 -0.71725 -0.69335 -0.66620 -0.64285 -0.60867 -0.56453 -0.54728 -0.53749 -0.50406 -0.47595 -0.45481 -0.44859 -0.42864 -0.41881 -0.41614 -0.40932 -0.40534 -0.39449 -0.38093 -0.37870 -0.36763 -0.34320 -0.33633 -0.33186 -0.32910 -0.31588 -0.30494 -0.27584 -0.27083 -0.26507 -0.25790 -0.24355 -0.22970 -0.21313 -0.11117 -0.07302 -0.06185 -0.04442 -0.02567 -0.01131 0.06265 0.07074 0.08896 0.10852 0.11175 0.11539 0.12154 0.12522 0.12629 0.13989 0.16251 0.16591 0.17626 0.18422 0.18882 0.20541 0.20643 0.21876 0.23120 0.23293 0.24253 0.24923 0.25626 0.27104 0.27336 0.27806 0.28918 0.29923 0.30716 0.31325 0.32323 0.33494 0.34442 0.34788 0.35146 0.35902 0.36180 0.36534 0.36761 0.37828 0.39052 0.39941 0.40528 0.41314 0.41579 0.42466 0.43219 0.43425 0.44393 0.45340 0.46413 0.48741 0.49255 0.51823 0.52472 0.53213 0.55144 0.55569 0.57328 0.58895 0.59229 0.61017 0.61739 0.62898 0.65056 0.65863 0.68631 0.71178 0.72262 0.72887 0.75525 0.77303 0.78788 0.80736 0.81128 0.83173 0.84946 0.87437 0.91849 0.92660 0.93877 0.94468 0.95644 0.98501 1.00244 1.01251 1.07880 1.09220 1.11614 1.13138 1.15504 1.16697 1.18121 1.21749 1.22983 1.25665 1.32922 1.41445 1.44148 1.47783 1.61756 5.90343 5.92667 5.94218 8.74130 22.24770 22.44216 22.48010 22.52450 22.56825 22.58674 22.60107 22.63053 22.66526 22.68838 22.70000 22.72892 22.77871 22.79533 41.47923 217.62471 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O C C C C C C C C C C C C C C H H H H H H H H H -0.101552 -0.092527 -0.701187 0.102496 0.294501 0.268150 0.172699 0.335414 -0.413729 -0.421224 -0.340729 -0.372325 -0.227704 -0.231278 -0.253195 -0.228844 0.247526 0.251887 0.250003 0.244164 0.255868 0.260725 0.239102 0.229608 0.232150 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O C C C C C C C C C C C C C C -0.101552 -0.092527 -0.201774 0.102496 0.294501 0.268150 0.172699 0.335414 -0.163726 -0.177060 -0.084861 -0.111600 0.011398 -0.001670 -0.021045 -0.228844 0.00000 -9.62431520e-01 1.70362521e+00 8.48311587e-02 2.22187920e+02 1.88838293e+01 1.92595292e+02 -1.05959382e+01 7.82598136e+00 8.39141351e+01 -7.5469 -2.7216 0.0007 0.0011 0.0017 4.9478 51.7261 62.3461 95.1893 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.7133 62.3221 95.1850 131.4499 147.8571 213.9794 240.2496 269.4776 301.0069 347.6608 402.3884 422.2228 429.7409 467.9850 481.8034 533.2081 551.3534 564.7722 624.6229 635.4826 647.5059 710.7355 733.6035 749.8028 781.6285 784.7718 804.8574 827.2068 870.0569 911.8318 943.6524 966.8570 971.6444 984.1164 991.1824 992.6912 1031.3226 1081.4765 1107.9190 1135.2229 1173.1319 1177.8905 1185.0446 1207.0309 1224.0625 1240.5806 1267.3446 1308.7997 1379.4182 1391.4059 1424.3729 1428.1864 1448.7523 1460.2405 1475.7248 1581.0986 1587.5345 1603.2704 1620.0588 1715.9635 2983.4508 3029.5334 3126.5688 3133.6944 3140.3875 3149.3478 3159.3884 3169.4840 3182.1345 13.3492 5.5581 5.0139 7.7199 5.7863 5.3062 2.2113 4.7828 6.1384 8.1150 8.3472 6.8993 3.1373 2.9132 5.1573 4.6682 5.9421 3.4414 6.3264 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