Gaussian 09 GINC-KIMIK2074 CBGUSER 000297485 EM64L-G09RevD.01 18-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 284.6443095999999 0 1 AuxInfo=1/0/N:8,16,17,10,9,14,13,15,12,11,18,1,3,4,5,7,6,2/E:(13,14,15)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,16.2/rA:28ClSFFFNN2CCCC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;s2s8;s7s8;s2s6s7;s6;;s12s13;s1s12;s13;s15s16;s3s4s5s13;s8;s8;s9;s9;s10;s10;s6;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15999.inp" -scrdir="/scratch/" chk=000297485.chk nprocshared=4 mem=3GB #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 000297485 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 35 32 19 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 R29 1 2 2 3 4 5 6 6 6 7 7 8 8 8 8 9 9 10 10 12 12 13 13 13 14 15 16 16 17 15 9 11 18 18 18 11 12 25 10 11 9 10 19 20 21 22 23 24 14 15 14 16 18 26 17 17 27 28 1.7232 1.8208 1.8132 1.3439 1.3443 1.3442 1.408 1.4162 1.0284 1.4656 1.2839 1.5177 1.537 1.1103 1.1115 1.1072 1.1085 1.1183 1.1171 1.4105 1.4191 1.3974 1.3997 1.5092 1.0998 1.3936 1.3966 1.0902 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 A50 9 11 11 12 10 9 9 9 10 10 19 2 2 2 8 8 21 7 7 7 8 8 23 2 2 6 6 6 14 14 14 16 12 12 13 1 1 12 13 13 17 15 15 16 3 3 3 4 4 5 2 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 18 18 18 11 12 25 25 11 10 19 20 19 20 20 8 21 22 21 22 22 8 23 24 23 24 24 6 7 7 14 15 15 16 18 18 13 26 26 12 17 17 17 27 27 16 28 28 4 5 13 5 13 13 100.8563 126.92 116.2053 116.8722 124.1208 112.014 109.8775 110.5628 109.1268 109.9316 105.0901 109.2552 109.7198 106.661 112.009 111.8718 107.1624 116.3339 105.952 107.5265 109.7249 110.504 106.2519 108.3401 126.1535 125.5039 123.6944 118.7012 117.6043 121.3682 117.9496 120.6821 120.2892 119.927 119.7837 120.687 117.6342 121.6788 119.0404 121.6248 119.3349 120.019 119.9211 120.0599 103.3723 103.3944 116.2444 103.9189 114.208 114.1854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 12 12 25 25 11 11 25 25 11 11 11 10 10 10 10 10 19 19 19 20 20 20 9 9 9 19 19 19 20 20 20 6 6 15 15 6 6 14 14 16 16 18 18 14 14 18 18 14 14 14 16 16 16 1 1 12 12 13 13 27 27 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 9 9 9 11 11 11 11 11 11 12 12 12 12 10 10 10 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 18 18 18 18 18 18 17 17 17 17 17 17 17 17 8 21 22 6 7 2 7 2 7 14 15 14 15 8 23 24 2 6 2 21 22 2 21 22 2 21 22 7 23 24 7 23 24 7 23 24 13 26 13 26 1 17 1 17 12 26 12 26 17 27 17 27 3 4 5 3 4 5 16 28 16 28 15 28 15 28 41.4227 -81.7319 162.5163 168.8251 -11.7225 174.9193 -4.5375 -5.6766 174.8667 1.1946 -178.6833 -178.206 1.916 -19.3875 -141.6059 105.0963 0.7628 -179.8758 -64.6644 57.1188 177.4648 173.8692 -64.3476 55.9984 58.3191 -179.8977 -59.5516 54.0547 174.2691 -68.8911 175.9519 -63.8337 53.006 -69.2852 50.9293 167.769 -179.7412 0.3691 0.138 -179.7518 -0.132 179.8432 179.9827 -0.0422 -0.146 179.7439 179.9438 -0.1663 0.0515 -179.9292 179.9593 -0.0214 -179.3723 -59.0823 60.3261 0.7169 121.0068 -119.5848 179.9261 -0.0445 -0.0498 179.9796 0.0458 -179.9836 -179.973 -0.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 168 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 28 28 28 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= 9316 NPrTT= 46766 LenC2= 7919 LenP2D= 25094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.63D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00463 0.00619 0.00787 0.01477 0.01530 0.01534 0.01585 0.01611 0.01775 0.01920 0.02005 0.02040 0.02093 0.02114 0.02126 0.02154 0.03227 0.03632 0.04356 0.04822 0.05017 0.05679 0.06182 0.08264 0.08849 0.10308 0.10561 0.11120 0.11560 0.12014 0.13221 0.15254 0.15601 0.16001 0.16010 0.16285 0.18935 0.19615 0.22184 0.22426 0.23385 0.23986 0.24761 0.24910 0.24957 0.25000 0.25000 0.25040 0.25240 0.26104 0.28308 0.29253 0.29801 0.31728 0.31853 0.32448 0.32567 0.32731 0.32919 0.33203 0.34024 0.34480 0.34790 0.35521 0.37758 0.40760 0.41646 0.43035 0.43098 0.44123 0.44364 0.45496 0.46098 0.47257 0.49339 0.56035 0.56269 0.67983 RFO step: Lambda=-1.30878281D-06. 1 2 3 0.00164793 0.00000212 0.00000000 0.00000209 0.00000088 0.00000088 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 R28 R29 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 A46 A47 A48 A49 A50 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 3.46189 3.58949 3.56790 2.67286 2.68913 2.68940 2.65039 2.65476 1.93769 2.78841 2.44051 2.90405 2.91937 2.09275 2.08923 2.08345 2.08141 2.08960 2.09691 2.68426 2.69761 2.66693 2.66761 2.83785 2.06547 2.64725 2.66761 2.06430 2.06563 1.69464 2.24578 2.02655 2.01085 2.17593 1.96135 1.90238 1.90745 1.88929 1.92511 1.87611 1.93049 1.88408 1.82207 1.95491 1.95726 1.90914 2.03224 1.86848 1.87434 1.91238 1.91445 1.85328 1.89507 2.23039 2.15766 2.16238 2.07777 2.04303 2.12649 2.05483 2.10185 2.09671 2.04893 2.13753 2.07358 2.06631 2.14330 2.07138 2.11052 2.10128 2.08544 2.09112 2.10663 1.85362 1.85315 1.97409 1.83609 1.96778 1.96827 0.71302 -1.43138 2.82164 2.96839 -0.18484 3.03356 -0.09699 -0.10446 3.04817 0.03523 -3.10741 -3.10990 0.03064 -0.31945 -2.46530 1.83379 -0.00818 3.12016 -1.14081 0.96184 3.11619 3.04810 -1.13243 1.02192 1.00233 3.10498 -1.02385 0.93588 3.05873 -1.19646 3.03773 -1.12260 0.90539 -1.19729 0.92556 2.95355 -3.13442 0.01230 0.00821 -3.12825 -0.00401 3.13734 3.13660 -0.00523 -0.00616 3.13003 3.14105 -0.00594 0.00060 -3.13925 3.13642 -0.00343 -3.12147 -1.01795 1.05846 0.02567 2.12918 -2.07759 3.14123 0.00074 -0.00012 -3.14061 0.00251 -3.14019 -3.14081 -0.00033 0.00002 0.00001 0.00005 -0.00057 -0.00026 -0.00019 0.00006 0.00000 -0.00007 -0.00016 -0.00018 -0.00004 0.00004 -0.00001 0.00007 0.00004 -0.00002 -0.00007 -0.00002 -0.00011 0.00011 0.00007 0.00006 0.00031 -0.00007 0.00016 -0.00001 0.00006 0.00001 -0.00006 0.00002 -0.00002 0.00000 0.00008 -0.00003 0.00004 0.00000 0.00000 0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00003 -0.00003 -0.00002 0.00005 -0.00002 0.00006 0.00001 -0.00007 -0.00007 0.00003 0.00004 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00005 0.00007 -0.00001 -0.00006 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00007 0.00005 -0.00010 0.00007 -0.00004 -0.00003 0.00002 0.00000 0.00004 0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00004 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00001 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00033 -0.00017 -0.00030 -0.00031 -0.00029 -0.00028 0.00005 0.00007 -0.00007 0.00001 -0.00004 0.00004 0.00002 0.00005 0.00000 -0.00001 -0.00003 -0.00003 -0.00006 0.00003 -0.00002 0.00010 0.00012 0.00073 -0.00010 0.00014 0.00010 -0.00002 -0.00001 0.00006 -0.00003 -0.00007 0.00010 0.00014 0.00005 0.00043 -0.00007 0.00006 -0.00013 -0.00035 0.00012 0.00017 0.00014 -0.00015 0.00005 -0.00031 0.00004 0.00018 -0.00007 0.00002 -0.00004 -0.00015 0.00003 -0.00006 0.00005 0.00004 -0.00011 0.00008 -0.00026 0.00006 0.00020 0.00017 0.00013 -0.00030 0.00010 0.00006 -0.00016 0.00010 -0.00003 -0.00007 0.00008 -0.00006 -0.00001 -0.00007 -0.00009 0.00029 -0.00010 -0.00003 -0.00003 0.00009 0.00009 0.00030 -0.00022 -0.00026 0.00003 0.00006 -0.00008 -0.00005 -0.00012 -0.00017 -0.00001 -0.00006 0.00028 0.00009 0.00020 0.00011 0.00007 0.00029 0.00048 0.00000 -0.00011 0.00008 -0.00039 0.00011 0.00030 -0.00017 -0.00055 -0.00026 -0.00046 0.00006 0.00034 0.00015 -0.00040 -0.00012 -0.00031 -0.00011 -0.00018 -0.00006 -0.00013 0.00008 0.00010 0.00004 0.00006 0.00003 0.00011 0.00004 0.00012 0.00001 -0.00001 0.00000 -0.00002 0.00021 0.00030 0.00013 0.00022 0.00031 0.00014 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00027 0.00015 0.00032 -0.00112 -0.00046 -0.00031 0.00009 -0.00008 -0.00010 -0.00053 -0.00035 -0.00032 0.00016 -0.00005 0.00025 0.00013 -0.00003 -0.00015 0.00000 -0.00030 0.00019 0.00001 0.00000 0.00035 -0.00010 0.00020 -0.00013 0.00020 0.00002 -0.00050 -0.00009 0.00001 0.00007 0.00037 -0.00003 0.00025 0.00000 -0.00003 0.00025 -0.00045 -0.00023 -0.00006 -0.00015 0.00027 0.00026 -0.00014 -0.00001 0.00004 -0.00022 -0.00015 0.00041 -0.00009 0.00025 -0.00008 -0.00018 -0.00034 0.00036 -0.00002 0.00026 0.00002 -0.00028 -0.00010 0.00031 -0.00021 0.00018 -0.00024 0.00006 -0.00012 0.00012 0.00000 -0.00008 0.00007 0.00001 0.00027 0.00011 -0.00069 0.00058 -0.00008 -0.00008 0.00150 0.00134 0.00160 -0.00058 -0.00118 -0.00054 0.00003 -0.00056 0.00001 0.00006 0.00035 0.00008 0.00037 0.00154 0.00171 0.00189 -0.00022 -0.00091 -0.00078 -0.00083 -0.00061 -0.00089 -0.00094 -0.00072 -0.00048 -0.00053 -0.00031 -0.00099 -0.00106 -0.00102 -0.00072 -0.00080 -0.00075 -0.00114 -0.00122 -0.00117 0.00021 0.00037 -0.00008 0.00009 0.00000 -0.00030 0.00027 -0.00003 0.00006 -0.00011 0.00051 0.00034 0.00006 0.00001 -0.00040 -0.00046 0.00270 0.00249 0.00313 0.00315 0.00294 0.00358 -0.00015 -0.00016 0.00015 0.00014 -0.00016 -0.00015 -0.00011 -0.00010 -0.00005 -0.00002 0.00002 -0.00142 -0.00076 -0.00060 0.00014 -0.00001 -0.00017 -0.00052 -0.00039 -0.00029 0.00018 -0.00001 0.00025 0.00012 -0.00007 -0.00018 -0.00006 -0.00027 0.00017 0.00012 0.00012 0.00108 -0.00020 0.00035 -0.00004 0.00019 0.00002 -0.00045 -0.00011 -0.00005 0.00017 0.00051 0.00002 0.00067 -0.00007 0.00003 0.00013 -0.00080 -0.00012 0.00011 0.00000 0.00012 0.00032 -0.00045 0.00003 0.00022 -0.00029 -0.00013 0.00037 -0.00023 0.00028 -0.00014 -0.00014 -0.00030 0.00025 0.00006 0.00000 0.00008 -0.00008 0.00006 0.00044 -0.00051 0.00028 -0.00018 -0.00010 -0.00002 0.00008 -0.00007 0.00000 0.00001 -0.00001 0.00020 0.00003 -0.00041 0.00048 -0.00011 -0.00011 0.00159 0.00144 0.00190 -0.00080 -0.00144 -0.00051 0.00010 -0.00064 -0.00004 -0.00006 0.00018 0.00007 0.00031 0.00181 0.00180 0.00210 -0.00011 -0.00084 -0.00049 -0.00035 -0.00061 -0.00099 -0.00085 -0.00111 -0.00037 -0.00022 -0.00049 -0.00153 -0.00133 -0.00147 -0.00066 -0.00045 -0.00060 -0.00154 -0.00134 -0.00148 0.00010 0.00019 -0.00014 -0.00004 0.00009 -0.00020 0.00031 0.00003 0.00009 -0.00001 0.00055 0.00046 0.00008 0.00000 -0.00040 -0.00047 0.00291 0.00280 0.00326 0.00337 0.00325 0.00372 -0.00015 -0.00017 0.00013 0.00011 -0.00018 -0.00016 -0.00011 -0.00009 3.46184 3.58946 3.56792 2.67143 2.68837 2.68880 2.65053 2.65476 1.93752 2.78789 2.44012 2.90376 2.91955 2.09275 2.08948 2.08357 2.08135 2.08942 2.09686 2.68399 2.69779 2.66705 2.66773 2.83893 2.06527 2.64760 2.66757 2.06449 2.06564 1.69420 2.24567 2.02650 2.01101 2.17645 1.96137 1.90306 1.90738 1.88932 1.92524 1.87530 1.93037 1.88420 1.82207 1.95503 1.95758 1.90869 2.03227 1.86870 1.87406 1.91225 1.91483 1.85305 1.89535 2.23025 2.15752 2.16208 2.07802 2.04309 2.12648 2.05491 2.10178 2.09678 2.04937 2.13703 2.07386 2.06613 2.14320 2.07136 2.11061 2.10121 2.08544 2.09113 2.10662 1.85382 1.85318 1.97368 1.83657 1.96767 1.96816 0.71460 -1.42994 2.82354 2.96758 -0.18628 3.03305 -0.09689 -0.10511 3.04814 0.03517 -3.10723 -3.10983 0.03095 -0.31764 -2.46350 1.83589 -0.00830 3.11933 -1.14130 0.96149 3.11558 3.04711 -1.13328 1.02081 1.00197 3.10476 -1.02434 0.93434 3.05740 -1.19794 3.03707 -1.12306 0.90479 -1.19883 0.92422 2.95207 -3.13432 0.01250 0.00807 -3.12830 -0.00393 3.13714 3.13691 -0.00521 -0.00607 3.13003 -3.14158 -0.00548 0.00068 -3.13925 3.13602 -0.00390 -3.11855 -1.01516 1.06172 0.02904 2.13243 -2.07387 3.14108 0.00057 0.00001 -3.14050 0.00233 -3.14036 -3.14092 -0.00042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000567 0.000072 0.007209 0.001648 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.408122e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 4 5 6 6 6 7 7 8 8 8 8 9 9 10 10 12 12 13 13 13 14 15 16 16 17 15 9 11 18 18 18 11 12 25 10 11 9 10 19 20 21 22 23 24 14 15 14 16 18 26 17 17 27 28 1.832 1.8995 1.8881 1.4144 1.423 1.4232 1.4025 1.4048 1.0254 1.4756 1.2915 1.5368 1.5449 1.1074 1.1056 1.1025 1.1014 1.1058 1.1096 1.4204 1.4275 1.4113 1.4116 1.5017 1.093 1.4009 1.4116 1.0924 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 9 11 11 12 10 9 9 9 10 10 19 2 2 2 8 8 21 7 7 7 8 8 23 2 2 6 6 6 14 14 14 16 12 12 13 1 1 12 13 13 17 15 15 16 3 3 3 4 4 5 2 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 18 18 18 11 12 25 25 11 10 19 20 19 20 20 8 21 22 21 22 22 8 23 24 23 24 24 6 7 7 14 15 15 16 18 18 13 26 26 12 17 17 17 27 27 16 28 28 4 5 13 5 13 13 97.0959 128.6738 116.113 115.2129 124.6717 112.3773 108.9985 109.2891 108.2483 110.3006 107.4932 110.6087 107.9501 104.3969 112.0079 112.1429 109.3856 116.4388 107.0561 107.392 109.5714 109.6901 106.1853 108.5795 127.7921 123.6249 123.8955 119.0474 117.0571 121.8387 117.7331 120.4274 120.1327 117.3949 122.4717 118.8073 118.3909 122.8018 118.6812 120.9241 120.3946 119.487 119.8123 120.7007 106.2045 106.1777 113.1068 105.2003 112.7456 112.7736 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 11 11 11 9 9 12 12 25 25 11 11 25 25 11 11 11 10 10 10 10 10 19 19 19 20 20 20 9 9 9 19 19 19 20 20 20 6 6 15 15 6 6 14 14 16 16 18 18 14 14 18 18 14 14 14 16 16 16 1 1 12 12 13 13 27 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 9 9 9 11 11 11 11 11 11 12 12 12 12 10 10 10 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 18 18 18 18 18 18 17 17 17 17 17 17 17 8 21 22 6 7 2 7 2 7 14 15 14 15 8 23 24 2 6 2 21 22 2 21 22 2 21 22 7 23 24 7 23 24 7 23 24 13 26 13 26 1 17 1 17 12 26 12 26 17 27 17 27 3 4 5 3 4 5 16 28 16 28 15 28 15 40.8529 -82.0121 161.6683 170.076 -10.5907 173.8104 -5.5569 -5.9854 174.6473 2.0187 -178.0416 -178.1839 1.7557 -18.3031 -141.251 105.0685 -0.469 178.7721 -65.3635 55.1093 178.5446 174.6434 -64.8837 58.5515 57.4294 177.9023 -58.6625 53.622 175.2523 -68.5523 174.0492 -64.3205 51.875 -68.5997 53.0307 169.2261 -179.5889 0.7049 0.4704 -179.2358 -0.2299 179.7564 179.7138 -0.2999 -0.3531 179.3377 -180.0309 -0.3402 0.0345 -179.8658 179.7038 -0.1964 -178.8468 -58.3245 60.6453 1.4706 121.9929 -119.0373 179.9792 0.0425 -0.0071 -179.9439 0.1441 -179.9198 -179.9552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.6443095999999 AuxInfo=1/0/N:8,16,17,10,9,14,13,15,12,11,18,1,3,4,5,7,6,2/E:(13,14,15)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,16.2/rA:28ClSFFFNN2CCCC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;s2s8;s7s8;s2s6s7;s6;;s12s13;s1s12;s13;s15s16;s3s4s5s13;s8;s8;s9;s9;s10;s10;s6;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.004394 0.000000 6.715706 8.452572 0.000000 6.666156 7.237228 2.109238 0.000000 6.665867 7.305242 2.109493 2.117415 0.000000 2.988287 2.622303 6.147810 5.313234 5.326194 0.000000 5.347790 2.771742 6.179003 4.784917 4.794685 2.393807 0.000000 7.205812 2.727867 8.569866 6.923531 7.114981 4.304548 2.551248 0.000000 6.725235 1.820817 9.189316 7.767086 7.746209 4.053204 3.021730 1.517660 0.000000 6.743385 3.185586 7.194115 5.604484 5.629538 3.756986 1.465580 1.537015 2.532671 0.000000 4.372163 1.813163 6.660462 5.475620 5.504642 1.407964 1.283874 2.913426 2.801171 2.430475 0.000000 2.734844 4.016268 4.858713 4.307636 4.314634 1.416219 3.006803 5.330106 5.315818 4.471990 2.526581 0.000000 4.495921 6.178532 2.424363 2.397647 2.397273 3.755502 4.245294 6.748423 7.134574 5.516208 4.439602 2.435290 0.000000 4.022215 4.801401 3.682582 2.974089 2.983170 2.492316 2.907720 5.418493 5.743250 4.258607 3.044959 1.410520 1.397419 0.000000 1.723247 4.992736 5.038224 4.978821 4.978362 2.439209 4.411377 6.649007 6.491116 5.875247 3.779140 1.419073 2.773342 2.420392 0.000000 3.980794 6.846120 2.817775 3.488840 3.479422 4.252514 5.330600 7.821913 8.037735 6.697519 5.251945 2.837546 1.399744 2.438941 2.416632 0.000000 2.671979 6.331648 4.214013 4.660974 4.653604 3.729736 5.389250 7.770133 7.749413 6.840852 4.975940 2.456219 2.409927 2.805244 1.393601 1.396618 0.000000 6.005082 7.177167 1.343901 1.344306 1.344221 4.983645 4.839909 7.230875 7.854548 5.856092 5.373124 3.799904 1.509206 2.491472 4.282302 2.528418 3.802000 0.000000 8.302310 3.720511 9.310027 7.599524 7.749917 5.386150 3.475865 1.110266 2.163752 2.171038 3.983554 6.372373 7.639405 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6.282560 2.433703 2.435708 2.436220 3.765364 4.276115 6.784185 7.205922 5.541502 4.481730 2.453990 0.000000 4.120492 4.898098 3.723670 2.982934 3.002645 2.493381 2.918862 5.440119 5.799649 4.265721 3.074824 1.420448 1.411279 0.000000 1.831953 5.037276 5.024253 4.998423 4.995534 2.441062 4.409924 6.673205 6.546688 5.883720 3.786105 1.427516 2.778744 2.429033 0.000000 4.107263 6.940248 2.773180 3.542880 3.523261 4.272573 5.366585 7.867595 8.118867 6.732617 5.296527 2.869190 1.411640 2.467051 2.429385 0.000000 2.785491 6.394923 4.184792 4.711934 4.694863 3.743714 5.412407 7.810169 7.820911 6.869586 5.004179 2.483325 2.428623 2.833902 1.400865 1.411638 0.000000 6.112132 7.291645 1.414414 1.423024 1.423167 4.987234 4.877737 7.266416 7.923731 5.884984 5.417855 3.809496 1.501726 2.493871 4.280192 2.528861 3.812925 0.000000 8.321259 3.814206 9.405979 7.559003 7.766686 5.399818 3.480161 1.107437 2.167047 2.164364 4.001490 6.375731 7.660495 6.357417 7.729915 8.812416 8.834032 8.000156 0.000000 7.188653 2.976591 8.726263 6.845712 7.436781 4.415446 2.916411 1.105573 2.169420 2.189530 3.150730 5.399691 6.841714 5.532915 6.669064 7.876476 7.792246 7.352655 1.784593 0.000000 7.007464 2.472722 9.452406 8.060592 7.772563 4.397840 3.307241 2.201584 1.102514 2.802978 3.190213 5.601918 7.380235 5.998070 6.779822 8.302655 8.029032 8.062412 2.563343 3.102481 0.000000 7.394174 2.421061 10.338038 8.756719 8.883848 4.949961 4.087146 2.202441 1.101436 3.528055 3.772909 6.264380 8.198891 6.790386 7.373600 9.064706 8.688088 8.948576 2.523860 2.528123 1.798567 0.000000 7.369580 4.232158 7.010224 5.090116 5.426830 4.400707 2.087378 2.180321 3.508193 1.105768 3.228167 4.877306 5.526989 4.399286 6.295164 6.812174 7.134292 5.628983 2.521680 2.479113 3.837240 4.360026 0.000000 7.253264 3.841724 7.535511 5.980376 5.655880 4.286442 2.094614 2.184737 2.879945 1.109639 3.048860 4.947409 5.889247 4.673574 6.343626 7.102240 7.289264 6.138888 2.444068 3.097701 2.686199 3.868036 1.771458 0.000000 2.436772 2.608076 6.949643 6.227800 6.238462 1.025383 3.251997 4.836893 4.325780 4.521527 2.069892 2.062097 4.515989 3.372558 2.555108 4.768838 3.954301 5.843690 5.917856 4.884454 4.623848 5.019954 5.253974 5.032225 0.000000 4.967117 4.638612 4.117071 2.867928 2.899048 2.713906 2.167781 4.647671 5.201532 3.345676 2.754201 2.154309 2.200607 1.093000 3.412309 3.467393 3.926620 2.727487 5.478782 4.810375 5.385720 6.226886 3.380071 3.733461 3.720326 0.000000 4.964079 8.031453 2.412609 3.808792 3.777582 5.364884 6.375262 8.881276 9.185388 7.697996 6.372683 3.961557 2.184250 3.456511 3.422832 1.092380 2.178628 2.756880 9.799298 8.879628 9.356032 10.139954 7.700077 8.037969 5.841376 4.374200 0.000000 2.892422 7.175672 4.835320 5.634693 5.610297 4.604175 6.442860 8.788647 8.709617 7.909837 5.934278 3.464222 3.428237 3.926805 2.163288 2.182466 1.093083 4.706843 9.832353 8.744237 8.917560 9.531018 8.203382 8.330361 4.627954 5.019354 2.522409 0.000000 0.4221188 0.2081240 0.1440406 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= 207 207 207 207 207 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9316 NPrTT= 46766 LenC2= 7895 LenP2D= 24951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.12D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 206 206 206 206 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1690.83466417940 -1690.69054742083 0.144116758564 -1691.04059358820 -0.350046167366 -1691.04885927539 -0.008265687194 -1691.17309398981 -0.124234714414 -1691.17647379959 -0.003379809786 -1691.17680992630 -0.000336126707 -1691.17689764547 -0.000087719168 -1691.17690055060 -0.000002905137 -1691.17715206836 -0.000251517754 -1691.17715211507 -0.000000046710 -1691.17715221296 -0.000000097891 -1691.17715246217 -0.000000249215 -1691.17715248225 -0.000000020074 -1691.17715248439 -0.000000002141 -1691.17715248450 -0.000000000115 -1691.17715248448 0.000000000027 -1691.17715248 17 1.686101221446e+03 -7.129631641233e+03 2.184649487905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 402653184 MDV= 127857253 LenX= 127857253 LenY= 127810156 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.63498100e+00 4.47079699e-01 2.34645898e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 16 9 9 9 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.022639951 0.041638992 0.008958804 0.010713108 0.039646520 0.001794452 -0.068882729 0.020925773 -0.001278196 0.033355968 -0.017945217 -0.064381692 0.024329314 -0.039640795 0.058480709 -0.006913626 -0.007566866 -0.001956895 -0.012706138 -0.006134464 0.001738244 0.005040109 -0.013428385 -0.011448768 0.017900080 -0.012284193 0.007017955 -0.005278602 -0.012091604 -0.004426597 -0.006932068 0.002894989 0.001827171 0.013773583 0.001414766 0.000559943 -0.008865523 -0.004164548 -0.001538720 0.006945157 -0.014130887 -0.002232672 -0.014733356 -0.028392737 -0.005905938 -0.011602595 -0.001248458 -0.000909890 -0.005799532 0.004069436 0.000470179 0.013373287 0.035783005 0.007286619 -0.002225716 0.000148539 0.002340310 -0.000703932 0.002004957 0.003831446 -0.001325892 -0.000351990 -0.002190869 -0.004643119 0.000820482 -0.000214169 0.004294552 0.002833931 0.005625927 0.000495745 0.002101886 -0.004098072 -0.002467676 -0.002815972 -0.000657168 0.001825787 0.007030222 0.001637295 -0.002130643 -0.002097860 -0.000514936 0.000524504 0.000980476 0.000185528 0.068882729 0.017356639 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1691.20427798575 -1691.20441609969 -0.000138113937 -1691.20441450741 0.000001592271 -1691.20441694828 -0.000002440868 -1691.20459558261 -0.000178634323 -1691.20459570867 -0.000000126062 -1691.20459556384 0.000000144828 -1691.20459592676 -0.000000362925 -1691.20459594680 -0.000000020032 -1691.20459594781 -0.000000001018 -1691.20459594791 -0.000000000096 -1691.20459594791 -0.000000000003 -1691.20459595 12 1.685004987756e+03 -7.081849422978e+03 2.161506547219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 402653184 MDV= 127857253 LenX= 127857253 LenY= 127810156 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.729983 -88.101157 -24.304051 -24.296360 -24.296059 -14.059205 -14.001682 -10.149576 -10.012772 -9.988916 -9.988181 -9.950630 -9.948093 -9.943670 -9.939792 -9.934744 -9.928876 -9.922545 -9.208920 -7.702434 -7.034423 -7.021075 -7.020741 -5.725240 -5.721170 -5.711754 -1.183150 -1.109506 -1.101933 -0.917650 -0.853403 -0.820082 -0.792105 -0.746359 -0.726554 -0.716231 -0.689214 -0.635676 -0.619658 -0.609902 -0.572018 -0.564555 -0.533061 -0.525579 -0.509702 -0.506370 -0.471542 -0.456663 -0.452524 -0.439315 -0.425680 -0.411612 -0.409430 -0.400854 -0.390645 -0.385414 -0.383791 -0.376866 -0.371882 -0.360062 -0.358788 -0.353279 -0.351442 -0.342933 -0.338500 -0.332032 -0.327621 -0.310927 -0.305615 -0.297710 -0.276107 -0.247590 -0.216068 -0.214138 -0.206828 -0.079420 -0.064497 -0.041042 -0.027522 -0.013208 0.003203 0.033696 0.047510 0.048445 0.074080 0.085565 0.098804 0.102373 0.107176 0.111478 0.118868 0.137797 0.143888 0.145156 0.157572 0.161376 0.172495 0.191159 0.194813 0.203020 0.205272 0.214983 0.236385 0.242506 0.243829 0.256661 0.267017 0.268718 0.277372 0.284450 0.286567 0.299397 0.301766 0.304747 0.311602 0.328765 0.337830 0.346445 0.353895 0.356598 0.367670 0.369954 0.377256 0.384145 0.392270 0.397760 0.407927 0.415170 0.429650 0.432509 0.440671 0.450838 0.467955 0.490239 0.497308 0.509897 0.533461 0.549013 0.563830 0.590664 0.603517 0.611353 0.623149 0.634711 0.653386 0.670283 0.676526 0.695197 0.705182 0.735034 0.753978 0.770618 0.777919 0.782575 0.817823 0.822800 0.865719 0.872515 0.879919 0.904608 0.918166 0.926058 0.947510 0.954425 0.959937 0.980158 0.988883 1.003542 1.021622 1.045688 1.075912 1.078190 1.087730 1.099344 1.123355 1.129264 1.140803 1.148593 1.176774 1.195100 1.209708 1.252810 1.274302 1.362602 1.394609 1.444899 1.528550 1.766105 1.869306 2.197916 5.114743 5.135122 5.205628 5.852733 5.888297 5.908629 7.411798 8.831584 22.216091 22.402900 22.419345 22.482605 22.530434 22.565642 22.573216 22.618330 22.636576 22.691433 22.764244 31.481261 31.536090 52.900312 52.941142 53.067452 191.664497 217.736641 137.016851 121.096065 37.166642 37.167025 37.167067 22.044939 22.045913 15.964842 15.958344 15.955541 15.955840 15.953136 15.957631 15.958766 15.954564 15.954608 15.952668 15.957793 21.398271 18.392350 20.479650 20.496871 20.498017 17.452987 17.459648 17.472720 3.298680 3.870425 3.884060 1.885541 1.897291 2.014752 2.221951 1.668260 1.968276 1.880361 1.810155 2.447261 1.767650 1.672624 1.872734 1.768312 1.687703 1.755947 2.712047 2.428636 1.552939 1.229445 1.911004 1.390802 1.486623 1.300090 1.285786 1.274070 1.287380 3.010860 3.037519 1.657497 2.190621 2.243740 1.946907 2.899776 2.272975 1.608594 3.504780 2.256574 1.301699 1.920449 1.669663 2.381772 1.390298 1.637581 1.946359 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22401 0.97486 1.00982 1.08865 0.93488 1.79914 1.78631 1.80193 0.22737 0.22861 0.22781 0.87917 0.71363 0.90830 0.88212 0.65362 0.96253 0.74106 1.22732 0.97814 1.00769 1.08179 0.83511 1.78949 1.79466 1.81082 0.21215 0.21183 0.20944 0.58549 0.64690 0.85203 0.35715 0.55777 0.95590 1.13102 0.86124 1.03053 0.90959 1.09022 1.41702 1.40454 0.32180 0.49934 0.50186 1.13104 0.86124 1.03051 0.91525 1.37298 1.35792 1.17545 0.48717 0.46216 0.37278 1.13104 0.86124 1.03061 0.91519 1.39554 1.26362 1.24696 0.49977 0.40973 0.41213 1.15907 0.83121 0.81658 0.74652 0.95371 1.00328 1.17972 0.08564 0.18484 0.45574 1.15960 0.83053 0.86970 0.70486 1.09128 0.93228 0.93684 0.27166 -0.06317 0.30025 1.17427 0.81431 0.72349 0.60328 0.87913 0.89066 0.89835 0.10622 0.11434 0.15618 1.17436 0.81422 0.72048 0.77396 0.88647 0.80797 0.93643 0.19902 0.11347 0.22944 1.17432 0.81428 0.73363 0.63646 0.83187 0.85597 0.94959 0.11218 0.11522 0.21163 1.17451 0.81428 0.76945 0.45550 0.83365 0.87809 0.80878 0.13267 0.04325 0.21950 1.17435 0.81402 0.76451 0.27212 0.82809 0.93355 0.82191 -0.06168 -0.30614 0.17237 1.17427 0.81402 0.75407 0.40582 0.92608 0.87613 0.83222 -0.19126 -0.15751 0.22861 1.17431 0.81391 0.75034 0.59010 0.92407 0.93898 0.76892 0.01008 0.21062 0.21614 1.17445 0.81388 0.73897 0.74358 0.92203 0.76372 0.85607 0.16222 -0.03313 0.25507 1.17435 0.81408 0.75008 0.57402 0.95420 0.89424 0.77278 0.18647 0.06093 0.23029 1.17437 0.81408 0.75446 0.51441 0.90153 0.94295 0.77724 -0.01799 0.11939 0.21979 1.17490 0.81366 0.81373 0.37590 0.71755 0.86489 0.69627 0.10482 0.11102 0.08166 0.50973 0.27156 0.50995 0.24762 0.50990 0.22055 0.51037 0.21850 0.51372 0.25053 0.51083 0.26720 0.48497 0.18647 0.49731 0.15615 0.51059 0.21772 0.51044 0.22809 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl S F F F N N C C C C C C C C C C C H H H H H H H H H H -0.046604 0.145259 -0.167156 -0.166501 -0.165819 -0.416309 -0.033845 -0.360235 -0.655818 -0.435147 -0.129680 0.586904 0.337545 -0.397465 -0.396859 -0.411436 -0.200236 0.245611 0.218706 0.242432 0.269542 0.271123 0.235752 0.221978 0.328563 0.346538 0.271689 0.261467 0.00000 1.57028980e+00 3.22621038e-01 1.87109521e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9913 0.8200 0.4756 4.1023 -101.5883 -119.2708 -121.8611 -19.4965 -1.7130 -0.3805 12.6518 -5.0307 -7.6211 -19.4965 -1.7130 -0.3805 -18.6757 -108.7989 9.1526 -21.1906 -40.0573 8.9731 -30.8720 -39.5598 4.4364 4.0666 -5235.0757 -2642.7710 -333.4883 -326.1738 -127.6441 -87.3726 -216.7053 -113.6019 -234.6955 -1368.1902 -1040.1191 -511.4759 -81.5897 -43.5718 -17.7311 0 -1691.2045959 8.18E-9 1.388E-4 9.4062847,-3.7402121,-5.6660726,-14.4951963,-1.2735516,-0.282878 C01[X(C11H10Cl1F3N2S1)] 1.5702898 0.322621 0.1871095 @ -0.000012803 0.000025416 0.000003574 0.000059480 0.000051634 -0.000027054 0.000566559 0.000031886 0.000058481 -0.000065938 0.000143056 0.000214210 -0.000051669 0.000158970 -0.000092806 -0.000072756 0.000020368 -0.000033456 0.000174026 0.000083557 0.000071257 0.000056066 0.000028215 0.000148108 -0.000087066 -0.000006033 -0.000129652 -0.000173437 0.000038800 -0.000035993 0.000017913 -0.000198097 0.000027413 -0.000077398 -0.000141518 -0.000017429 0.000091329 0.000233767 0.000019443 0.000234851 0.000068088 0.000001622 0.000146647 0.000112644 0.000044388 0.000007813 0.000030219 0.000041409 -0.000154439 -0.000056906 -0.000018398 -0.000555125 -0.000627541 -0.000214177 -0.000016518 0.000004739 -0.000073347 0.000036880 0.000002164 -0.000078688 0.000035005 -0.000013545 0.000032398 -0.000008176 -0.000003188 0.000046837 0.000050267 0.000030663 0.000044031 -0.000047972 0.000001751 -0.000026987 -0.000012255 -0.000067838 -0.000009490 -0.000071452 0.000032103 0.000000428 -0.000063292 0.000005499 -0.000000720 -0.000006537 0.000011128 0.000004598 284.6443095999999 AuxInfo=1/0/N:8,16,17,10,9,14,13,15,12,11,18,1,3,4,5,7,6,2/E:(13,14,15)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,16.2/rA:28ClSFFFNN2CCCC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;s2s8;s7s8;s2s6s7;s6;;s12s13;s1s12;s13;s15s16;s3s4s5s13;s8;s8;s9;s9;s10;s10;s6;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000297485 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H10ClF3N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.6443095999999 0 1 AuxInfo=1/0/N:8,16,17,10,9,14,13,15,12,11,18,1,3,4,5,7,6,2/E:(13,14,15)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,16.2/rA:28ClSFFFNN2CCCC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;s2s8;s7s8;s2s6s7;s6;;s12s13;s1s12;s13;s15s16;s3s4s5s13;s8;s8;s9;s9;s10;s10;s6;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16495.inp" -scrdir="/scratch/" chk=000297485-Freq.chk nprocshared=4 mem=3GB #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 000297485 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 35 32 19 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000679 0.000146 0.119151 0.032550 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.328625e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1544.1332880490 216 496 216 75 75 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.6443095999999 AuxInfo=1/0/N:8,16,17,10,9,14,13,15,12,11,18,1,3,4,5,7,6,2/E:(13,14,15)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,16.2/rA:28ClSFFFNN2CCCC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;s2s8;s7s8;s2s6s7;s6;;s12s13;s1s12;s13;s15s16;s3s4s5s13;s8;s8;s9;s9;s10;s10;s6;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.974821 0.000000 6.809508 8.604299 0.000000 6.784274 7.323571 2.269128 0.000000 6.779939 7.427227 2.268845 2.261060 0.000000 3.016040 2.686868 6.178950 5.307272 5.333337 0.000000 5.370728 2.867235 6.278804 4.792147 4.830949 2.375077 0.000000 7.231172 2.832757 8.673429 6.898957 7.153480 4.328442 2.567836 0.000000 6.754469 1.899475 9.318592 7.786774 7.809114 4.106065 3.050349 1.536755 0.000000 6.774176 3.299653 7.297646 5.582444 5.656557 3.758203 1.475562 1.544865 2.560444 0.000000 4.377117 1.888051 6.749848 5.495543 5.551026 1.402527 1.291462 2.941199 2.838798 2.452199 0.000000 2.813209 4.076066 4.887617 4.320764 4.335598 1.404840 2.997468 5.345036 5.361700 4.471358 2.530437 0.000000 4.610613 6.282560 2.433703 2.435708 2.436221 3.765364 4.276115 6.784185 7.205923 5.541502 4.481731 2.453990 0.000000 4.120492 4.898098 3.723670 2.982934 3.002645 2.493382 2.918862 5.440119 5.799650 4.265720 3.074824 1.420449 1.411279 0.000000 1.831952 5.037277 5.024253 4.998423 4.995534 2.441062 4.409923 6.673205 6.546689 5.883720 3.786106 1.427516 2.778744 2.429033 0.000000 4.107263 6.940248 2.773180 3.542880 3.523261 4.272573 5.366585 7.867595 8.118868 6.732617 5.296528 2.869190 1.411640 2.467052 2.429385 0.000000 2.785491 6.394923 4.184791 4.711934 4.694863 3.743713 5.412406 7.810169 7.820911 6.869586 5.004179 2.483324 2.428623 2.833902 1.400865 1.411638 0.000000 6.112132 7.291644 1.414414 1.423024 1.423167 4.987234 4.877736 7.266415 7.923731 5.884983 5.417855 3.809495 1.501726 2.493870 4.280192 2.528861 3.812924 0.000000 8.321259 3.814206 9.405978 7.559002 7.766686 5.399819 3.480161 1.107437 2.167047 2.164364 4.001489 6.375731 7.660495 6.357417 7.729915 8.812416 8.834031 8.000156 0.000000 7.188653 2.976590 8.726262 6.845712 7.436781 4.415446 2.916411 1.105574 2.169420 2.189530 3.150729 5.399691 6.841714 5.532915 6.669064 7.876476 7.792245 7.352655 1.784593 0.000000 7.007464 2.472722 9.452406 8.060593 7.772563 4.397841 3.307242 2.201584 1.102514 2.802978 3.190213 5.601919 7.380236 5.998071 6.779823 8.302656 8.029032 8.062412 2.563343 3.102481 0.000000 7.394174 2.421061 10.338038 8.756720 8.883849 4.949962 4.087146 2.202441 1.101437 3.528056 3.772909 6.264381 8.198892 6.790387 7.373601 9.064707 8.688088 8.948576 2.523860 2.528123 1.798567 0.000000 7.369580 4.232158 7.010224 5.090116 5.426831 4.400708 2.087379 2.180321 3.508193 1.105768 3.228167 4.877306 5.526990 4.399287 6.295164 6.812174 7.134292 5.628984 2.521680 2.479113 3.837241 4.360026 0.000000 7.253264 3.841724 7.535511 5.980377 5.655880 4.286442 2.094614 2.184736 2.879945 1.109639 3.048860 4.947410 5.889248 4.673575 6.343626 7.102241 7.289264 6.138888 2.444068 3.097701 2.686199 3.868036 1.771458 0.000000 2.436772 2.608076 6.949643 6.227800 6.238462 1.025383 3.251997 4.836892 4.325780 4.521527 2.069892 2.062097 4.515989 3.372558 2.555108 4.768839 3.954301 5.843690 5.917856 4.884454 4.623849 5.019954 5.253975 5.032225 0.000000 4.967116 4.638612 4.117071 2.867928 2.899049 2.713906 2.167781 4.647671 5.201533 3.345675 2.754201 2.154309 2.200607 1.093000 3.412308 3.467393 3.926619 2.727487 5.478782 4.810375 5.385720 6.226886 3.380071 3.733461 3.720326 0.000000 4.964079 8.031453 2.412609 3.808792 3.777583 5.364885 6.375262 8.881275 9.185389 7.697996 6.372684 3.961557 2.184249 3.456511 3.422832 1.092380 2.178628 2.756880 9.799298 8.879628 9.356033 10.139955 7.700077 8.037970 5.841376 4.374200 0.000000 2.892423 7.175672 4.835319 5.634693 5.610298 4.604175 6.442859 8.788647 8.709617 7.909836 5.934279 3.464221 3.428236 3.926805 2.163288 2.182466 1.093083 4.706843 9.832353 8.744237 8.917561 9.531019 8.203383 8.330362 4.627954 5.019354 2.522409 0.000000 C11H10ClF3N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.6443095999999 AuxInfo=1/0/N:8,16,17,10,9,14,13,15,12,11,18,1,3,4,5,7,6,2/E:(13,14,15)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,16.2/rA:28ClSFFFNN2CCCC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;s2s8;s7s8;s2s6s7;s6;;s12s13;s1s12;s13;s15s16;s3s4s5s13;s8;s8;s9;s9;s10;s10;s6;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4221188 0.2081240 0.1440406 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= 9316 NPrTT= 46766 LenC2= 7895 LenP2D= 24951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.12D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 206 206 206 207 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1690.86272085885 -1690.64139988849 0.221320970356 -1691.04216776424 -0.400767875748 -1691.11535620129 -0.073188437051 -1691.20156887519 -0.086212673907 -1691.20392742769 -0.002358552493 -1691.20431735310 -0.000389925415 -1691.20448149026 -0.000164137159 -1691.20448980737 -0.000008317112 -1691.20450631236 -0.000016504986 -1691.20450534847 0.000000963894 -1691.20450662878 -0.000001280314 -1691.20450684503 -0.000000216247 -1691.20450691415 -0.000000069122 -1691.20450691573 -0.000000001580 -1691.20450691588 -0.000000000147 -1691.20450691591 -0.000000000030 -1691.20450691589 0.000000000017 -1691.20450692 18 1.685005319922e+03 -7.081849849087e+03 2.161506734200e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905332. IVT= 161518 IEndB= 161518 NGot= 402653184 MDV= 127856901 LenX= 127856901 LenY= 127809804 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= 23436 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279752403. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.22D-14 1.15D-09 XBig12= 4.41D+02 1.14D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.22D-14 1.15D-09 XBig12= 1.62D+02 2.48D+00. 84 vectors produced by pass 2 Test12= 1.22D-14 1.15D-09 XBig12= 6.43D-01 8.85D-02. 84 vectors produced by pass 3 Test12= 1.22D-14 1.15D-09 XBig12= 9.39D-04 3.96D-03. 73 vectors produced by pass 4 Test12= 1.22D-14 1.15D-09 XBig12= 1.33D-07 3.42D-05. 13 vectors produced by pass 5 Test12= 1.22D-14 1.15D-09 XBig12= 1.32D-11 3.86D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.15D-09 XBig12= 1.83D-15 4.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 425 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.955 -11.161 192.232 1.883 -2.918 80.262 400.419 9.712 393.155 3.443 -12.503 131.006 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1622.300S 2018-04-18T13:55:44.000+02:00 -100.72999 -88.10115 -24.30405 -24.29636 -24.29606 -14.05920 -14.00167 -10.14958 -10.01275 -9.98892 -9.98818 -9.95063 -9.94808 -9.94366 -9.93979 -9.93475 -9.92887 -9.92254 -9.20892 -7.70243 -7.03443 -7.02108 -7.02075 -5.72523 -5.72116 -5.71175 -1.18315 -1.10951 -1.10193 -0.91765 -0.85340 -0.82008 -0.79211 -0.74635 -0.72655 -0.71623 -0.68921 -0.63568 -0.61965 -0.60990 -0.57202 -0.56455 -0.53306 -0.52558 -0.50970 -0.50637 -0.47154 -0.45666 -0.45252 -0.43931 -0.42567 -0.41161 -0.40942 -0.40085 -0.39064 -0.38541 -0.38379 -0.37686 -0.37188 -0.36006 -0.35879 -0.35328 -0.35144 -0.34293 -0.33850 -0.33203 -0.32762 -0.31093 -0.30561 -0.29771 -0.27610 -0.24759 -0.21606 -0.21413 -0.20683 -0.07942 -0.06450 -0.04104 -0.02751 -0.01320 0.00321 0.03368 0.04751 0.04844 0.07408 0.08557 0.09881 0.10237 0.10719 0.11148 0.11886 0.13780 0.14388 0.14515 0.15757 0.16137 0.17250 0.19117 0.19481 0.20303 0.20529 0.21509 0.23642 0.24252 0.24385 0.25666 0.26703 0.26871 0.27740 0.28443 0.28656 0.29940 0.30182 0.30477 0.31162 0.32878 0.33784 0.34642 0.35386 0.35660 0.36765 0.36993 0.37723 0.38413 0.39228 0.39778 0.40793 0.41514 0.42967 0.43251 0.44066 0.45091 0.46796 0.49026 0.49730 0.50989 0.53345 0.54899 0.56387 0.59067 0.60350 0.61137 0.62313 0.63470 0.65336 0.67030 0.67652 0.69522 0.70520 0.73502 0.75397 0.77061 0.77792 0.78260 0.81780 0.82279 0.86573 0.87251 0.87998 0.90461 0.91815 0.92605 0.94751 0.95439 0.95996 0.98015 0.98889 1.00348 1.02163 1.04568 1.07591 1.07820 1.08773 1.09935 1.12336 1.12935 1.14080 1.14854 1.17678 1.19514 1.20974 1.25281 1.27428 1.36259 1.39460 1.44490 1.52852 1.76605 1.86926 2.19784 5.11471 5.13512 5.20562 5.85274 5.88830 5.90862 7.41180 8.83158 22.21609 22.40290 22.41935 22.48261 22.53043 22.56564 22.57322 22.61834 22.63658 22.69143 22.76424 31.48126 31.53610 52.90031 52.94114 53.06745 191.66451 217.73664 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl S F F F N N C C C C C C C C C C C H H H H H H H H H H -0.046564 0.145203 -0.167152 -0.166456 -0.165783 -0.416395 -0.033889 -0.360070 -0.655889 -0.435408 -0.129390 0.587090 0.337629 -0.397422 -0.396848 -0.411348 -0.200309 0.245397 0.218698 0.242408 0.269542 0.271120 0.235751 0.221996 0.328548 0.346450 0.271635 0.261457 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 Cl S F F F N N C C C C C C C C C C C -0.046564 0.145203 -0.167152 -0.166456 -0.165783 -0.087848 -0.033889 0.101036 -0.115227 0.022339 -0.129390 0.587090 0.337629 -0.050971 -0.396848 -0.139714 0.061148 0.245397 0.00000 1.59477219e+00 2.40184586e-01 5.73591503e-02 2.33954922e+02 -1.11611527e+01 1.92232047e+02 1.88278737e+00 -2.91791139e+00 8.02619084e+01 -10.9508 -9.8605 -5.1235 -2.9450 -0.0015 -0.0007 0.0004 30.4972 43.8928 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.5851 30.4014 43.8862 63.1391 72.9758 77.8397 142.4948 166.0101 180.2488 215.4707 230.0826 261.8879 266.5533 303.6984 330.6839 353.3855 366.6194 398.3920 430.9364 441.9149 466.8866 483.7245 524.0386 555.7370 562.9642 594.4504 603.0486 623.4932 631.1365 643.8023 707.9472 726.7814 744.8264 813.2007 838.1897 860.2652 886.0669 911.7480 939.0567 948.3842 979.1292 985.9774 1004.9125 1015.6300 1035.2771 1059.1581 1074.3166 1140.3026 1157.0491 1164.6143 1195.3727 1243.7938 1257.6241 1267.2190 1289.7337 1307.7910 1342.7266 1351.9409 1384.2564 1429.3468 1445.6319 1446.1200 1454.2503 1467.6051 1531.4381 1592.0712 1611.7815 1676.5064 2972.4903 2993.6987 3031.6385 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