Gaussian 09 GINC-KIMIK2133 CBGUSER 000037036 EM64L-G09RevD.01 4-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 392.2993999999999 0 1 AuxInfo=1/0/N:13,11,18,9,8,12,17,19,15,10,16,14,2,6,7,4,1,5,3/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:22ClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s8;s2s9;s9;s3s10;s4s11;s5s14s15;s6s13;s12;s7s17s18;s11;s13;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21814.inp" -scrdir="/scratch/" chk=000037036.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 000037036 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 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 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 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 7 8 8 8 9 9 10 11 11 12 13 13 14 15 17 18 18 10 12 14 15 16 17 19 9 10 11 12 13 14 15 20 18 17 21 16 16 19 19 22 1.742 1.7301 1.7425 1.7309 1.7408 1.7288 1.7288 1.4509 1.3956 1.3953 1.3949 1.3949 1.3949 1.395 1.0889 1.3949 1.3949 1.0888 1.3948 1.3948 1.3949 1.3948 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 8 8 12 1 1 8 8 8 15 2 2 9 9 9 17 3 3 10 4 4 11 5 5 14 6 6 13 12 12 19 7 7 17 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 18 18 18 19 19 19 10 11 11 12 13 13 8 14 14 15 20 20 9 18 18 17 21 21 10 16 16 11 16 16 14 15 15 13 19 19 19 22 22 17 18 18 122.3242 117.7613 119.9146 121.7953 118.2012 120.0034 119.1821 120.7787 120.0392 120.0461 120.0699 119.884 121.9308 118.0737 119.9954 119.997 120.1051 119.898 119.9484 120.0512 120.0004 117.2837 122.7201 119.9962 120.5398 119.4566 120.0036 117.8375 122.1629 119.9996 120.0033 119.9652 120.0315 122.1707 117.8281 120.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 9 9 11 11 9 9 10 10 8 8 13 13 8 8 12 12 1 1 8 8 8 8 20 20 2 2 9 9 9 9 21 21 3 3 10 10 4 4 11 11 6 6 13 13 12 12 22 22 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 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 17 17 17 17 18 18 18 18 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 18 18 18 18 17 17 17 17 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 12 13 12 13 1 14 1 14 15 20 15 20 2 18 2 18 17 21 17 21 3 16 3 16 4 16 4 16 19 22 19 22 6 19 6 19 5 15 5 15 5 14 5 14 7 18 7 18 7 17 7 17 -90.108 89.9552 89.9461 -89.9907 0.0048 -179.9469 179.9496 -0.0022 179.9545 -0.0686 0.0072 179.9841 0.0573 -179.9405 179.9929 -0.0048 179.9522 -0.0566 0.0142 -179.9945 0.0519 -179.9545 -179.9971 -0.0035 179.9567 -0.0066 -0.0203 -179.9835 179.9975 0.0206 -0.0046 -179.9816 -179.9882 -0.0142 0.0206 179.9945 -0.0227 179.9978 179.9837 0.0041 0.0599 -179.9603 -179.9789 0.0009 -0.0608 179.9776 179.9664 0.0048 -179.9586 0.0047 0.0183 179.9816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 11026 NPrTT= 51761 LenC2= 8579 LenP2D= 25595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.03D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00305 0.01920 0.01961 0.02047 0.02151 0.02154 0.02154 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02160 0.02169 0.02178 0.02298 0.03102 0.13200 0.15966 0.16001 0.16011 0.20256 0.21848 0.23493 0.24043 0.24719 0.24981 0.24994 0.24998 0.25003 0.25010 0.25098 0.25135 0.25237 0.25515 0.27513 0.28489 0.31310 0.31441 0.32312 0.32469 0.32680 0.34931 0.34961 0.35011 0.37892 0.42334 0.42748 0.42856 0.43203 0.45522 0.46251 0.46381 0.46466 0.46482 0.46903 0.48101 0.57396 RFO step: Lambda=-2.70715793D-08. 1 2 0.00133169 0.00000067 0.00000041 0.00000007 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 3.41030 3.42818 3.39786 3.41238 3.39378 3.41270 3.40951 2.82705 2.67924 2.67273 2.67787 2.67803 2.67366 2.65674 2.06590 2.65848 2.66171 2.06728 2.67960 2.66943 2.66711 2.66403 2.06501 2.13973 2.07654 2.06671 2.14975 2.08211 2.05090 2.08025 2.09124 2.11147 2.10880 2.08712 2.08713 2.09765 2.05496 2.13038 2.11594 2.08458 2.08255 2.09878 2.08974 2.09464 2.06507 2.10976 2.10835 2.10217 2.10474 2.07626 2.07159 2.11806 2.09353 2.08130 2.10594 2.09593 2.12053 2.06846 2.09419 -1.29738 1.87611 1.86631 -1.24337 -0.01876 -3.13743 3.10084 -0.01782 3.13498 -0.02448 0.01456 3.13828 -0.00696 -3.12730 3.10326 -0.01708 3.12633 -0.03221 0.01484 3.13949 0.02467 -3.11013 -3.14000 0.00839 3.13638 -0.00186 0.01266 -3.12558 -3.11394 0.02042 0.00690 3.14126 3.13703 -0.00264 0.01236 -3.12731 0.00798 -3.13025 -3.14037 0.00458 -0.00104 3.13719 3.13711 -0.00785 -0.00179 3.13551 3.13783 -0.00806 -3.13979 0.00597 0.00900 -3.12843 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00003 -0.00005 0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00007 -0.00004 0.00002 -0.00005 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00001 -0.00002 -0.00007 0.00006 0.00002 -0.00007 0.00006 0.00001 -0.00005 0.00004 0.00002 -0.00004 0.00003 0.00002 -0.00005 0.00000 0.00005 -0.00005 0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00003 -0.00006 0.00003 0.00003 0.00001 -0.00003 0.00002 -0.00186 -0.00199 -0.00195 -0.00208 0.00031 0.00000 0.00040 0.00009 -0.00001 0.00009 -0.00010 0.00000 0.00024 -0.00003 0.00036 0.00009 0.00001 0.00011 -0.00011 0.00000 -0.00023 -0.00033 0.00008 -0.00002 0.00000 0.00002 -0.00010 -0.00008 -0.00026 -0.00019 0.00000 0.00007 0.00002 0.00003 -0.00008 -0.00007 -0.00005 -0.00016 0.00005 -0.00006 -0.00002 0.00008 -0.00005 0.00006 0.00000 0.00007 -0.00001 0.00006 -0.00001 -0.00008 -0.00008 -0.00014 -0.00005 -0.00007 0.00000 0.00000 0.00009 0.00001 0.00005 0.00002 0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00004 -0.00001 0.00006 -0.00005 -0.00007 0.00005 -0.00001 0.00006 -0.00007 0.00000 0.00004 -0.00006 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00005 -0.00001 0.00001 0.00001 -0.00002 0.00004 -0.00006 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00004 -0.00004 0.00002 -0.00004 0.00002 -0.00014 0.00006 -0.00001 0.00020 0.00038 0.00023 0.00024 0.00009 -0.00020 -0.00026 -0.00007 -0.00013 0.00034 0.00032 0.00014 0.00011 -0.00019 -0.00022 0.00000 -0.00003 -0.00001 -0.00019 0.00014 -0.00004 -0.00012 0.00000 -0.00006 0.00006 -0.00015 -0.00003 -0.00013 -0.00001 -0.00014 -0.00011 -0.00011 -0.00008 0.00005 -0.00021 0.00022 -0.00003 -0.00008 0.00017 -0.00020 0.00005 -0.00004 0.00013 -0.00007 0.00010 0.00018 0.00002 0.00006 -0.00010 -0.00004 0.00000 -0.00004 0.00003 0.00004 0.00001 0.00006 0.00000 0.00000 -0.00003 -0.00001 -0.00003 -0.00003 0.00002 -0.00002 -0.00001 0.00004 -0.00002 0.00006 -0.00007 -0.00010 0.00006 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00003 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00002 0.00002 -0.00002 0.00006 -0.00003 -0.00003 0.00000 0.00002 0.00005 -0.00005 0.00001 -0.00003 0.00002 0.00001 -0.00006 0.00007 -0.00001 0.00002 -0.00006 0.00004 -0.00201 -0.00192 -0.00196 -0.00187 0.00069 0.00023 0.00064 0.00019 -0.00021 -0.00018 -0.00017 -0.00013 0.00058 0.00029 0.00050 0.00020 -0.00019 -0.00011 -0.00010 -0.00003 -0.00024 -0.00052 0.00022 -0.00006 -0.00012 0.00002 -0.00016 -0.00002 -0.00041 -0.00022 -0.00012 0.00006 -0.00012 -0.00007 -0.00019 -0.00015 -0.00001 -0.00037 0.00027 -0.00009 -0.00010 0.00026 -0.00025 0.00011 -0.00004 0.00020 -0.00008 0.00016 0.00017 -0.00006 -0.00001 -0.00025 3.41026 3.42819 3.39781 3.41240 3.39382 3.41271 3.40957 2.82705 2.67924 2.67271 2.67786 2.67800 2.67363 2.65676 2.06588 2.65847 2.66176 2.06726 2.67967 2.66935 2.66701 2.66409 2.06499 2.13972 2.07653 2.06673 2.14973 2.08211 2.05092 2.08022 2.09126 2.11148 2.10877 2.08713 2.08715 2.09763 2.05497 2.13041 2.11590 2.08460 2.08257 2.09876 2.08980 2.09461 2.06504 2.10976 2.10837 2.10222 2.10469 2.07627 2.07156 2.11808 2.09354 2.08123 2.10601 2.09592 2.12055 2.06839 2.09423 -1.29939 1.87419 1.86435 -1.24525 -0.01807 -3.13719 3.10149 -0.01763 3.13476 -0.02466 0.01439 3.13815 -0.00638 -3.12702 3.10376 -0.01688 3.12614 -0.03232 0.01474 3.13946 0.02443 -3.11065 -3.13978 0.00833 3.13626 -0.00183 0.01250 -3.12560 -3.11435 0.02019 0.00678 3.14132 3.13691 -0.00272 0.01217 -3.12746 0.00797 -3.13062 -3.14010 0.00450 -0.00114 3.13744 3.13686 -0.00774 -0.00183 3.13571 3.13775 -0.00790 -3.13962 0.00591 0.00899 -3.12867 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000011 0.005370 0.001332 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.329656e-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 7 8 8 8 9 9 10 11 11 12 13 13 14 15 17 18 18 10 12 14 15 16 17 19 9 10 11 12 13 14 15 20 18 17 21 16 16 19 19 22 1.8047 1.8141 1.7981 1.8058 1.7959 1.8059 1.8042 1.496 1.4178 1.4144 1.4171 1.4172 1.4148 1.4059 1.0932 1.4068 1.4085 1.094 1.418 1.4126 1.4114 1.4097 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 8 8 12 1 1 8 8 8 15 2 2 9 9 9 17 3 3 10 4 4 11 5 5 14 6 6 13 12 12 19 7 7 17 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 18 18 18 19 19 19 10 11 11 12 13 13 8 14 14 15 20 20 9 18 18 17 21 21 10 16 16 11 16 16 14 15 15 13 19 19 19 22 22 17 18 18 122.5976 118.9768 118.4139 123.1718 119.2964 117.5078 119.1896 119.8191 120.9782 120.8252 119.583 119.5839 120.1867 117.7407 122.0619 121.2342 119.4377 119.3211 120.2513 119.7335 120.014 118.3198 120.8803 120.7996 120.4457 120.593 118.9611 118.6933 121.3561 119.9505 119.2495 120.6614 120.0878 121.4975 118.5138 119.9882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 9 9 11 11 9 9 10 10 8 8 13 13 8 8 12 12 1 1 8 8 8 8 20 20 2 2 9 9 9 9 21 21 3 3 10 10 4 4 11 11 6 6 13 13 12 12 22 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 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 17 17 17 17 18 18 18 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 18 18 18 18 17 17 17 17 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 12 13 12 13 1 14 1 14 15 20 15 20 2 18 2 18 17 21 17 21 3 16 3 16 4 16 4 16 19 22 19 22 6 19 6 19 5 15 5 15 5 14 5 14 7 18 7 18 7 17 7 -74.3346 107.4934 106.9319 -71.2401 -1.0751 -179.7614 177.6653 -1.021 179.6209 -1.4028 0.834 179.8103 -0.3987 -179.1813 177.804 -0.9787 179.1254 -1.8455 0.8505 179.8796 1.4134 -178.1973 -179.9085 0.4808 179.7015 -0.1063 0.7252 -179.0826 -178.4156 1.1697 0.3955 179.9808 179.7383 -0.1515 0.7081 -179.1818 0.4572 -179.3502 -179.9301 0.2625 -0.0596 179.7475 179.7433 -0.4496 -0.1025 179.6516 179.7844 -0.4616 -179.8966 0.3421 0.5157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 392.2993999999999 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6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74383 1.22401 0.97490 1.00912 1.09454 0.92184 1.79884 1.78712 1.80216 0.22706 0.22804 0.22724 0.88038 0.73073 0.91699 0.81874 0.60719 0.94039 0.74382 1.22403 0.97469 1.00935 1.09132 0.92657 1.79887 1.80226 1.78741 0.22703 0.22728 0.22798 0.88062 0.91783 0.73492 0.83477 0.94575 0.61311 0.74384 1.22400 0.97492 1.00924 1.09645 0.91595 1.79805 1.78773 1.80220 0.22715 0.22808 0.22740 0.87031 0.73783 0.91599 0.80310 0.61953 0.94655 0.74383 1.22402 0.97470 1.00946 1.09388 0.91896 1.80068 1.78537 1.80233 0.22686 0.22824 0.22742 0.90427 0.70824 0.91745 0.86236 0.57164 0.95115 0.74384 1.22401 0.97486 1.00936 1.09594 0.91416 1.78150 1.80437 1.80216 0.22865 0.22655 0.22742 0.65770 0.95180 0.91537 0.50150 0.91476 0.94611 0.74382 1.22403 0.97462 1.00955 1.09260 0.91949 1.79913 1.80233 1.78706 0.22700 0.22745 0.22809 0.88434 0.91714 0.72988 0.83501 0.95304 0.60496 0.74383 1.22402 0.97463 1.00959 1.09301 0.91854 1.78228 1.80233 1.80386 0.22842 0.22744 0.22665 0.66944 0.91712 0.94442 0.50522 0.95233 0.92813 1.17424 0.81376 0.75309 0.35750 0.92394 0.91729 0.80680 -0.15240 -0.32609 0.22864 1.17424 0.81377 0.75167 0.36612 0.91984 0.81372 0.91746 -0.14152 0.23121 -0.31377 1.17431 0.81377 0.73452 0.71803 0.90640 0.83879 0.86212 0.04957 0.05338 0.24706 1.17433 0.81392 0.75194 0.52202 0.90823 0.94626 0.78359 0.08011 0.18789 0.21067 1.17433 0.81379 0.74138 0.70562 0.91922 0.84524 0.84111 0.10557 0.25476 -0.00549 1.17434 0.81391 0.75248 0.52226 0.90766 0.77951 0.94911 0.01939 0.21063 0.19783 1.17430 0.81386 0.73551 0.64676 0.90308 0.84075 0.86713 -0.07413 -0.10090 0.23492 1.17432 0.81388 0.74216 0.63867 0.93133 0.82575 0.85293 0.02810 -0.11246 0.24097 1.17429 0.81387 0.73422 0.68309 0.80473 0.93738 0.86979 -0.04914 -0.08602 0.23373 1.17432 0.81390 0.74312 0.63673 0.92257 0.85502 0.83373 0.01852 0.24319 -0.11500 1.17432 0.81398 0.75064 0.49965 0.91113 0.78830 0.94063 -0.02121 0.20658 0.10456 1.17433 0.81391 0.74378 0.64980 0.80657 0.85143 0.95031 -0.05732 0.24236 -0.04766 0.51113 0.20208 0.51139 0.20479 0.50946 0.20625 0.6462 0.8551 0.1116 1.0776 -164.6142 -156.6679 -154.2141 0.5225 4.0796 0.0510 -6.1155 1.8309 4.2846 0.5225 4.0796 0.0510 35.7460 30.0453 4.4442 16.2527 3.2328 22.4909 20.8467 8.7372 1.4603 0.2148 -9565.4688 -1953.5018 -1447.9294 8.7284 133.0342 -3.7499 0.7905 68.0463 -0.3981 -1922.8540 -1804.0554 -593.7073 3.0187 19.4641 0.3174 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.2993999999999 AuxInfo=1/0/N:13,11,18,9,8,12,17,19,15,10,16,14,2,6,7,4,1,5,3/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:22ClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s8;s2s9;s9;s3s10;s4s11;s5s14s15;s6s13;s12;s7s17s18;s11;s13;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.675286 0.000000 3.218338 5.665964 0.000000 6.418970 6.317742 5.584977 0.000000 5.575406 6.749142 3.219844 3.253402 0.000000 6.289002 6.421525 8.780630 8.044316 9.488476 0.000000 6.703112 5.515014 9.678258 9.469312 10.794022 3.293740 0.000000 2.786146 3.163612 4.119633 4.097207 4.649826 5.276073 6.147621 0.000000 3.119950 2.807903 5.344802 5.261930 6.145175 4.108492 4.651949 1.496012 0.000000 1.804654 3.529843 2.792507 4.615000 4.111852 6.219845 7.028305 1.417794 2.556080 0.000000 4.095419 4.000542 4.617328 2.765124 4.106444 5.792480 6.928300 1.414350 2.507696 2.432875 0.000000 3.493955 1.814115 6.002722 6.205373 7.032467 4.608134 4.082182 2.562422 1.417069 3.358695 3.540318 0.000000 3.961433 4.108643 6.242923 5.786527 6.936518 2.772693 4.117970 2.514199 1.417153 3.544507 3.215339 2.423111 0.000000 2.792466 4.553841 1.798068 4.116212 2.795852 7.424906 8.416767 2.465134 3.851208 1.414839 2.819286 4.670047 4.773010 0.000000 4.613915 4.922604 4.097223 1.805752 2.793381 7.059160 8.323464 2.452491 3.808812 2.809733 1.405886 4.793826 4.522271 2.438428 0.000000 4.114807 5.169170 2.787974 2.806164 1.795912 7.801528 8.999083 2.853932 4.349399 2.453471 2.450656 5.270172 5.180637 1.417985 1.412599 0.000000 4.887005 4.615857 7.497651 7.050559 8.333741 1.805923 2.812130 3.819261 2.462182 4.801615 4.522373 2.802576 1.408518 6.103446 5.875073 6.567105 0.000000 4.515724 2.765140 7.298002 7.403656 8.415612 4.119770 2.769661 3.856128 2.470564 4.667954 4.764977 1.406809 2.819214 6.024479 6.091130 6.640517 2.443012 0.000000 5.119431 4.084486 7.958865 7.772840 8.990154 2.811747 1.804234 4.343491 2.848019 5.259589 5.162783 2.429929 2.441487 6.633775 6.547142 7.195034 1.411372 1.409742 0.000000 4.958646 4.294721 5.710494 2.874201 4.958756 5.442420 6.599795 2.173065 2.702766 3.426367 1.093228 3.641136 3.142835 3.912435 2.165466 3.435992 4.281004 4.667069 4.930143 0.000000 4.262148 4.981017 6.147692 5.445042 6.613689 2.881136 4.977572 2.710038 2.174612 3.649841 3.148324 3.419173 1.093956 4.680326 4.288491 4.953974 2.165591 3.913093 3.428448 3.103676 0.000000 5.150185 2.886403 7.943438 8.203242 9.158260 4.985477 2.890591 4.738080 3.458591 5.445090 5.634080 2.177423 3.911947 6.768317 6.913422 7.419013 3.433860 1.092759 2.173957 5.534155 5.005838 0.000000 0.3359906 0.1040457 0.0943446 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= 227 230 231 231 231 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= 11026 NPrTT= 51761 LenC2= 8485 LenP2D= 25198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.63D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 226 226 226 228 231 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -3677.96238095087 -3677.92917442072 0.033206530145 -3678.09174722091 -0.162572800185 -3678.13969450144 -0.047947280538 -3678.23949993414 -0.099805432696 -3678.24318753153 -0.003687597391 -3678.24413819478 -0.000950663247 -3678.24418734330 -0.000049148519 -3678.24420148325 -0.000014139954 -3678.24451354579 -0.000312062544 -3678.24451403006 -0.000000484260 -3678.24451346229 0.000000567764 -3678.24451431580 -0.000000853507 -3678.24451432540 -0.000000009604 -3678.24451432641 -0.000000001010 -3678.24451432661 -0.000000000202 -3678.24451432670 -0.000000000090 -3678.24451432672 -0.000000000012 -3678.24451433 18 3.668450434148e+03 -1.334916533322e+04 3.685939705008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429027. IVT= 212634 IEndB= 212634 NGot= 4160749568 MDV= 3652417554 LenX= 3652417554 LenY= 3652353609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.54236060e-01 3.36407119e-01 4.38943096e-02 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 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 0.013759487 -0.026138428 0.000912516 -0.020987869 -0.000583841 0.031576109 -0.015066513 -0.023023481 -0.001237526 -0.018158098 0.030757216 -0.000949292 -0.029027111 0.000411811 -0.001887341 0.021209111 0.000359643 -0.031814627 0.037353110 0.000139708 0.000489255 -0.009287883 0.007097236 0.001533930 0.002563856 -0.003549692 -0.002894135 -0.004150336 0.010660191 -0.000414874 -0.001175239 0.004146389 -0.000609550 0.021486589 0.000511567 -0.016491642 0.002529344 0.000725877 -0.002535852 0.004345972 0.002167754 0.000327694 0.017385162 -0.010689572 0.000942445 0.002556278 0.005293458 0.000281461 -0.012518467 0.000151033 0.009041786 0.001704748 0.000118146 0.008513205 -0.017129473 -0.000287134 0.004613537 0.001523101 0.002048465 0.000373369 -0.001442474 -0.000324402 -0.002484744 0.002526706 0.000008055 0.002714275 0.037353110 0.012460474 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3678.26563121522 -3678.26568443199 -0.000053216764 -3678.26568415764 0.000000274344 -3678.26601621218 -0.000332054537 -3678.26601633655 -0.000000124375 -3678.26601577533 0.000000561227 -3678.26601682680 -0.000001051476 -3678.26601683333 -0.000000006530 -3678.26601683428 -0.000000000945 -3678.26601683447 -0.000000000194 -3678.26601683431 0.000000000158 -3678.26601683448 -0.000000000164 -3678.26601683 12 3.666999518895e+03 -1.324103451726e+04 3.632707886461e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429027. IVT= 212634 IEndB= 212634 NGot= 4160749568 MDV= 3652417554 LenX= 3652417554 LenY= 3652353609 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= 31878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O 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0.04166 0.04875 -0.05953 -0.04427 -0.04120 0.02628 -0.15324 -0.10969 0.01744 -0.03643 0.05890 0.01029 0.12698 0.03298 -0.02209 -0.06279 0.00886 -0.03505 0.02030 0.00778 0.00998 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74385 1.22399 0.97514 1.00928 1.09672 0.92373 1.79881 1.78620 1.80206 0.22725 0.22844 0.22743 0.87768 0.71469 0.91375 0.83875 0.62853 0.94490 0.74384 1.22400 0.97496 1.00964 1.09283 0.93041 1.79804 1.80215 1.78706 0.22739 0.22754 0.22844 0.86636 0.91345 0.72484 0.84853 0.95456 0.65297 0.74386 1.22398 0.97514 1.00941 1.09877 0.91735 1.79748 1.78717 1.80233 0.22737 0.22838 0.22752 0.86075 0.72724 0.91616 0.81209 0.64019 0.95313 0.74385 1.22399 0.97496 1.00972 1.09544 0.92276 1.79994 1.78524 1.80198 0.22719 0.22862 0.22765 0.89149 0.70158 0.91052 0.87354 0.61352 0.95331 0.74385 1.22398 0.97511 1.00945 1.09892 0.91459 1.78038 1.80431 1.80230 0.22901 0.22669 0.22752 0.63959 0.94945 0.91582 0.52006 0.92522 0.95163 0.74385 1.22400 0.97492 1.00977 1.09476 0.92244 1.79821 1.80202 1.78698 0.22735 0.22767 0.22846 0.86915 0.91079 0.72388 0.84484 0.95503 0.64681 0.74385 1.22400 0.97492 1.00981 1.09529 0.92095 1.78092 1.80250 1.80375 0.22892 0.22761 0.22690 0.64680 0.91720 0.94012 0.53245 0.96302 0.94315 1.17432 0.81385 0.75093 0.40790 0.90143 0.90147 0.80566 -0.14844 -0.31717 0.23458 1.17432 0.81386 0.74968 0.41716 0.89909 0.81069 0.90033 -0.13787 0.23453 -0.30074 1.17443 0.81381 0.73368 0.75247 0.88976 0.81392 0.84573 0.02870 0.03800 0.24296 1.17436 0.81396 0.75227 0.54096 0.90268 0.93836 0.78198 0.07350 0.18770 0.21677 1.17447 0.81381 0.74063 0.74084 0.89891 0.82992 0.80908 0.07472 0.24837 -0.00876 1.17437 0.81395 0.75289 0.54319 0.89979 0.77801 0.93965 0.01694 0.21838 0.19702 1.17440 0.81391 0.73441 0.67539 0.88440 0.81877 0.85583 -0.08658 -0.07550 0.23164 1.17443 0.81393 0.74021 0.66554 0.91430 0.79803 0.84160 -0.00395 -0.09474 0.23717 1.17440 0.81392 0.73317 0.71149 0.78432 0.91976 0.85562 -0.03597 -0.08297 0.23089 1.17443 0.81395 0.74014 0.66863 0.90204 0.84278 0.80910 0.00245 0.23561 -0.09897 1.17435 0.81403 0.75223 0.51220 0.90145 0.78823 0.93579 -0.01644 0.20837 0.11167 1.17445 0.81394 0.74178 0.68610 0.77568 0.83998 0.93281 -0.03987 0.23566 -0.06676 0.50796 0.20733 0.50820 0.21043 0.50533 0.20655 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 Cl Cl C C C C C C C C C C C C H H H 0.038800 -0.007021 0.051672 0.014702 0.062121 0.009079 0.017850 0.475454 0.438957 -0.333453 -0.382534 -0.321999 -0.334196 -0.026671 -0.086522 -0.104631 -0.090164 -0.181866 -0.093784 0.284711 0.281373 0.288122 0.00000 2.60498680e-01 3.32659765e-01 -1.20729555e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6621 0.8455 -0.0031 1.0739 -165.9857 -157.8205 -155.4531 -0.1112 4.3179 -0.2697 -6.2326 1.9326 4.3000 -0.1112 4.3179 -0.2697 34.5747 29.4126 -4.7191 17.1986 -1.6122 22.4746 23.4034 8.7766 -2.0545 -1.3960 -10133.1772 -2047.4668 -1516.6001 -97.8214 102.8813 -99.6887 229.9278 29.5701 230.5866 -2037.6029 -1908.3924 -619.1599 75.9386 7.2633 -33.1724 0 -3678.2660168 4.819E-9 1.976E-5 -4.6337993,1.4368303,3.196969,-0.082687,3.210233,-0.2005034 C01 [X(C12H3Cl7)] 0.2604987 0.3326598 -0.0012073 @ -0.000011571 0.000012980 0.000004229 0.000009654 -0.000002509 -0.000000340 0.000012767 0.000008798 0.000004056 -0.000001251 0.000005109 0.000001625 -0.000011509 0.000007016 0.000004078 -0.000003446 -0.000002023 -0.000003271 0.000013108 -0.000001884 0.000006259 0.000013211 0.000007566 0.000007101 -0.000010062 -0.000004944 -0.000008862 -0.000013366 -0.000022439 -0.000013133 0.000020063 0.000007294 0.000005607 0.000008261 0.000011105 -0.000002496 -0.000030045 -0.000002938 -0.000009219 0.000016508 -0.000041802 0.000000468 -0.000033076 -0.000037669 -0.000002241 0.000020149 0.000043752 -0.000016334 0.000045606 -0.000004575 0.000046977 -0.000014617 -0.000002274 0.000052395 -0.000029421 0.000021985 -0.000075336 -0.000003433 -0.000004120 0.000004366 0.000001696 -0.000000849 0.000004622 0.000000775 0.000002422 -0.000010550 392.2993999999999 AuxInfo=1/0/N:13,11,18,9,8,12,17,19,15,10,16,14,2,6,7,4,1,5,3/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:22ClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s8;s2s9;s9;s3s10;s4s11;s5s14s15;s6s13;s12;s7s17s18;s11;s13;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000037036 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H3Cl7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 392.2993999999999 0 1 AuxInfo=1/0/N:13,11,18,9,8,12,17,19,15,10,16,14,2,6,7,4,1,5,3/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:22ClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s8;s2s9;s9;s3s10;s4s11;s5s14s15;s6s13;s12;s7s17s18;s11;s13;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23249.inp" -scrdir="/scratch/" chk=000037036-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 000037036 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 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 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 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000107 0.000042 0.036394 0.011187 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.390635e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2263.0610833264 252 552 252 97 97 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 0 392.2993999999999 AuxInfo=1/0/N:13,11,18,9,8,12,17,19,15,10,16,14,2,6,7,4,1,5,3/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:22ClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s8;s2s9;s9;s3s10;s4s11;s5s14s15;s6s13;s12;s7s17s18;s11;s13;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.675286 0.000000 3.218337 5.665964 0.000000 6.418970 6.317742 5.584978 0.000000 5.575406 6.749142 3.219845 3.253402 0.000000 6.289002 6.421524 8.780630 8.044316 9.488477 0.000000 6.703112 5.515013 9.678258 9.469311 10.794022 3.293740 0.000000 2.786146 3.163611 4.119633 4.097207 4.649827 5.276073 6.147620 0.000000 3.119950 2.807903 5.344802 5.261930 6.145175 4.108492 4.651948 1.496011 0.000000 1.804654 3.529844 2.792508 4.615000 4.111853 6.219845 7.028304 1.417794 2.556080 0.000000 4.095419 4.000542 4.617329 2.765125 4.106444 5.792480 6.928299 1.414350 2.507695 2.432875 0.000000 3.493955 1.814115 6.002721 6.205373 7.032467 4.608134 4.082182 2.562421 1.417069 3.358695 3.540317 0.000000 3.961433 4.108643 6.242923 5.786526 6.936518 2.772693 4.117969 2.514199 1.417153 3.544506 3.215338 2.423111 0.000000 2.792466 4.553841 1.798068 4.116212 2.795852 7.424906 8.416766 2.465134 3.851208 1.414839 2.819285 4.670047 4.773009 0.000000 4.613914 4.922604 4.097223 1.805752 2.793381 7.059160 8.323463 2.452491 3.808812 2.809732 1.405886 4.793826 4.522271 2.438427 0.000000 4.114806 5.169170 2.787975 2.806164 1.795912 7.801527 8.999082 2.853933 4.349399 2.453471 2.450656 5.270172 5.180636 1.417985 1.412599 0.000000 4.887006 4.615858 7.497652 7.050560 8.333742 1.805922 2.812129 3.819261 2.462183 4.801615 4.522373 2.802577 1.408518 6.103446 5.875074 6.567105 0.000000 4.515724 2.765139 7.298002 7.403656 8.415613 4.119770 2.769660 3.856127 2.470564 4.667953 4.764977 1.406810 2.819214 6.024479 6.091130 6.640517 2.443012 0.000000 5.119432 4.084486 7.958865 7.772840 8.990155 2.811747 1.804233 4.343491 2.848020 5.259589 5.162783 2.429930 2.441488 6.633775 6.547142 7.195034 1.411373 1.409742 0.000000 4.958646 4.294721 5.710495 2.874201 4.958756 5.442420 6.599795 2.173065 2.702766 3.426367 1.093228 3.641136 3.142835 3.912435 2.165466 3.435991 4.281005 4.667069 4.930143 0.000000 4.262148 4.981017 6.147692 5.445041 6.613689 2.881136 4.977572 2.710038 2.174612 3.649841 3.148324 3.419173 1.093956 4.680326 4.288491 4.953973 2.165592 3.913093 3.428449 3.103676 0.000000 5.150186 2.886403 7.943438 8.203242 9.158260 4.985477 2.890590 4.738080 3.458591 5.445090 5.634079 2.177424 3.911947 6.768317 6.913422 7.419013 3.433860 1.092758 2.173956 5.534155 5.005838 0.000000 C12H3Cl7 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 0 392.2993999999999 AuxInfo=1/0/N:13,11,18,9,8,12,17,19,15,10,16,14,2,6,7,4,1,5,3/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:22ClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s8;s2s9;s9;s3s10;s4s11;s5s14s15;s6s13;s12;s7s17s18;s11;s13;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.3359906 0.1040457 0.0943446 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= 11026 NPrTT= 51761 LenC2= 8485 LenP2D= 25198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.63D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 226 226 226 228 231 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -3678.02790787583 -3677.99137889922 0.036528976609 -3678.10951704547 -0.118138146250 -3677.95975939038 0.149757655094 -3678.24288727209 -0.283127881716 -3678.26227553076 -0.019388258665 -3678.26547254304 -0.003197012284 -3678.26572624903 -0.000253705990 -3678.26579093984 -0.000064690807 -3678.26579147152 -0.000000531678 -3678.26600679487 -0.000215323349 -3678.26600700651 -0.000000211648 -3678.26600658472 0.000000421795 -3678.26600719768 -0.000000612962 -3678.26600720369 -0.000000006009 -3678.26600720489 -0.000000001202 -3678.26600720490 -0.000000000011 -3678.26600720500 -0.000000000098 -3678.26600720496 0.000000000045 -3678.26600720 19 3.666999553892e+03 -1.324103478144e+04 3.632708137020e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516429427. IVT= 213034 IEndB= 213034 NGot= 4160749568 MDV= 3652417154 LenX= 3652417154 LenY= 3652353209 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= 31878 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= 4160749092 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516223546. 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= 31878 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= 2.18D-14 1.45D-09 XBig12= 5.60D+02 9.19D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.18D-14 1.45D-09 XBig12= 7.62D+01 1.20D+00. 66 vectors produced by pass 2 Test12= 2.18D-14 1.45D-09 XBig12= 6.83D-01 1.19D-01. 66 vectors produced by pass 3 Test12= 2.18D-14 1.45D-09 XBig12= 2.25D-03 4.50D-03. 66 vectors produced by pass 4 Test12= 2.18D-14 1.45D-09 XBig12= 1.10D-06 9.24D-05. 29 vectors produced by pass 5 Test12= 2.18D-14 1.45D-09 XBig12= 2.57D-10 1.50D-06. 3 vectors produced by pass 6 Test12= 2.18D-14 1.45D-09 XBig12= 9.00D-14 2.64D-08. 1 vectors produced by pass 7 Test12= 2.18D-14 1.45D-09 XBig12= 2.84D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 363 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.859 -0.823 183.011 -9.296 -3.459 130.351 503.336 0.326 361.373 -20.432 -10.747 238.823 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1364.100S Thu May 4 16:58:14 2017 -100.73795 -100.73728 -100.73516 -100.73492 -100.73335 -100.73198 -100.73081 -10.01567 -10.01533 -10.01127 -10.00938 -10.00818 -10.00487 -10.00459 -9.97669 -9.97337 -9.96035 -9.96022 -9.95980 -9.21676 -9.21610 -9.21403 -9.21379 -9.21222 -9.21085 -9.20975 -7.04330 -7.04267 -7.04034 -7.04010 -7.03847 -7.03710 -7.03576 -7.02867 -7.02801 -7.02767 -7.02701 -7.02599 -7.02568 -7.02518 -7.02500 -7.02416 -7.02345 -7.02275 -7.02211 -7.02172 -7.02120 -0.88207 -0.86640 -0.83859 -0.82983 -0.81769 -0.80506 -0.79426 -0.78546 -0.77260 -0.73371 -0.70220 -0.69267 -0.67824 -0.61163 -0.59313 -0.58546 -0.55551 -0.50365 -0.49749 -0.48270 -0.47823 -0.45118 -0.43963 -0.42847 -0.42621 -0.42181 -0.41486 -0.40370 -0.39830 -0.38221 -0.37351 -0.37153 -0.35649 -0.34766 -0.33641 -0.32365 -0.31380 -0.31083 -0.30759 -0.30549 -0.29700 -0.29453 -0.29341 -0.29166 -0.28568 -0.27702 -0.26137 -0.25328 -0.24466 -0.24067 -0.09709 -0.09465 -0.09133 -0.08061 -0.07801 -0.06852 -0.04282 -0.03719 -0.00621 -0.00265 0.00229 0.04437 0.05288 0.09896 0.11189 0.12400 0.14236 0.14724 0.16064 0.17347 0.18475 0.19882 0.22164 0.23346 0.23851 0.24292 0.25260 0.28202 0.28912 0.29456 0.30546 0.31094 0.31800 0.32041 0.32402 0.33032 0.33627 0.33978 0.34314 0.34488 0.35279 0.36270 0.36859 0.37371 0.37892 0.38621 0.39175 0.40349 0.41810 0.42963 0.45640 0.46220 0.46681 0.48109 0.48777 0.49178 0.50584 0.50921 0.51937 0.53575 0.54560 0.55507 0.59173 0.60292 0.61772 0.62257 0.62609 0.62753 0.63504 0.64868 0.65418 0.66742 0.68056 0.68514 0.69051 0.70112 0.70552 0.71398 0.71795 0.73842 0.75732 0.76129 0.78017 0.79936 0.81718 0.85405 0.86459 0.88739 0.89092 0.90323 0.91354 0.92168 0.93482 0.95263 0.97551 0.99800 1.00573 1.03897 1.11220 1.12179 1.13839 1.15622 1.18684 1.19591 1.22124 1.28760 1.34218 1.37354 5.80955 5.81896 5.82994 5.83322 5.83861 5.84816 5.85254 5.85725 5.86655 5.86948 5.87177 5.87815 5.88249 5.88836 5.89019 5.89487 5.89933 5.90640 5.92632 5.93793 5.98150 8.64560 8.71030 8.79974 8.83130 8.88269 8.90301 8.94492 22.17420 22.35609 22.47705 22.50791 22.53576 22.56771 22.61993 22.63094 22.63976 22.64284 22.74504 22.75095 217.53130 217.60482 217.70512 217.73974 217.79700 217.82273 217.86290 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 Cl Cl C C C C C C C C C C C C H H H 0.038826 -0.006984 0.051666 0.014716 0.062140 0.009102 0.017864 0.475598 0.438942 -0.333558 -0.382500 -0.322159 -0.334078 -0.026672 -0.086539 -0.104686 -0.090343 -0.181615 -0.093808 0.284693 0.281333 0.288062 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 18 19 Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C 0.038826 -0.006984 0.051666 0.014716 0.062140 0.009102 0.017864 0.475598 0.438942 -0.333558 -0.097807 -0.322159 -0.052744 -0.026672 -0.086539 -0.104686 -0.090343 0.106447 -0.093808 0.00000 2.68954085e-01 2.81829849e-01 1.63653995e-01 2.95858525e+02 -8.22538636e-01 1.83010847e+02 -9.29569330e+00 -3.45874669e+00 1.30351479e+02 -5.3188 -0.0020 0.0005 0.0008 2.9692 5.7702 18.4621 33.5859 38.1436 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 18.4051 33.5749 38.1400 75.0751 76.1806 85.6683 137.6474 154.6237 171.0311 186.1273 194.4873 203.6169 210.7056 221.9120 234.2444 257.4621 312.3698 318.1775 336.9643 338.5652 360.9369 426.0402 442.5316 470.8437 505.3414 525.9956 540.3727 554.5098 621.4034 630.2369 641.8393 669.5906 713.0475 739.5334 757.6858 789.8295 865.5773 869.4211 881.1277 896.9535 1008.5758 1045.7983 1107.7639 1128.1786 1170.6350 1240.1913 1256.9298 1313.8231 1320.5999 1344.8205 1358.8765 1401.6613 1455.0003 1528.6733 1545.9857 1571.8847 1591.3357 3166.9071 3172.9315 3182.1360 23.0961 20.8479 20.7317 31.7049 23.5978 24.8700 27.2846 10.1866 16.2353 20.2191 26.5038 18.9718 34.4250 6.6620 19.9138 6.5846 25.6955 28.9584 20.4945 15.3044 11.2698 14.0635 3.3625 6.3778 11.8642 7.1644 6.4950 9.5490 10.7833 7.8248 9.9114 7.8713 4.1188 5.9377 9.6318 10.9525 1.4656 7.2491 1.4885 1.4609 10.3422 6.5015 2.1741 4.4478 1.8751 1.2365 4.3598 9.1903 5.0562 9.8495 8.4055 3.5919 4.0793 9.9840 9.6040 8.3094 8.4243 1.0926 1.0931 1.0932 0.0046 0.0138 0.0178 0.1053 0.0807 0.1075 0.3046 0.1435 0.2798 0.4127 0.5907 0.4634 0.9005 0.1933 0.6438 0.2572 1.4772 1.7273 1.3711 1.0336 0.8650 1.5040 0.3880 0.8331 1.7851 1.1679 1.1174 1.7299 2.4533 1.8312 2.4057 2.0793 1.2338 1.9133 3.2579 4.0256 0.6470 3.2284 0.6809 0.6925 6.1984 4.1895 1.5719 3.3354 1.5139 1.1205 4.0583 9.3466 5.1954 10.4953 9.1448 4.1578 5.0881 13.7462 13.5242 12.0965 12.5691 6.4563 6.4836 6.5222 0.0230 0.0363 0.0225 0.0021 0.0838 0.0345 0.1214 0.1431 0.1409 0.0444 0.0899 0.5045 0.0102 0.0065 0.2355 1.3529 0.0097 0.0552 0.3471 0.3184 1.0829 13.8034 7.5815 1.6763 25.5269 6.4414 6.1360 32.5399 23.9609 3.5609 11.1072 11.3657 1.8490 6.9935 27.8495 41.8533 7.6573 12.0118 17.8148 8.6645 45.9129 61.0513 8.9484 48.1167 38.7465 2.2760 12.3002 40.8804 65.6947 15.3540 23.6549 181.2015 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