Gaussian 09 GINC-KIMIK2068 CBGUSER 000234111 EM64L-G09RevD.01 18-Dec-2017 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 229.04109999999991 0 1 AuxInfo=1/0/N:10,12,11,13,6,8,7,9,14,15,4,5,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/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:24ClClNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s1s10s12;s2s11s13;s3;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29685.inp" -scrdir="/scratch/" chk=000234111.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 000234111 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 4 5 16 6 8 7 9 10 17 11 18 12 19 13 20 14 21 15 22 14 23 15 24 1.7239 1.7239 1.4176 1.4177 1.0183 1.415 1.4103 1.415 1.4103 1.3926 1.0879 1.3926 1.0879 1.394 1.0898 1.3941 1.0898 1.3983 1.0911 1.3983 1.0911 1.3971 1.0913 1.3971 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 6 3 3 7 4 4 10 5 5 11 4 4 12 5 5 13 6 6 14 7 7 15 8 8 14 9 9 15 1 1 10 2 2 11 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 16 16 6 8 8 7 9 9 10 17 17 11 18 18 12 19 19 13 20 20 14 21 21 15 22 22 14 23 23 15 24 24 10 12 12 11 13 13 125.8979 117.0585 117.0428 117.6822 122.133 120.1346 117.6612 122.1576 120.1335 119.8033 120.5421 119.652 119.8047 120.535 119.6575 119.7728 120.5553 119.6561 119.7744 120.5569 119.6531 119.2274 120.4176 120.3546 119.2265 120.4183 120.3547 119.3258 120.2852 120.3872 119.3251 120.2846 120.3886 119.0956 119.1787 121.7253 119.0954 119.1793 121.7248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 16 16 4 4 16 16 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 17 17 5 5 18 18 4 4 19 19 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 24 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 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 14 14 14 14 15 15 15 15 6 8 6 8 7 9 7 9 10 17 10 17 12 19 12 19 11 18 11 18 13 20 13 20 14 21 14 21 15 22 15 22 14 23 14 23 15 24 15 24 1 12 1 12 2 13 2 13 1 10 1 10 2 11 2 11 155.8307 -26.7459 -23.8488 153.5746 155.9862 -26.5241 -24.3343 153.1555 178.3679 -2.2211 0.8907 -179.6982 -178.5631 -0.0183 -1.2014 177.3435 178.4348 -2.1716 0.892 -179.7144 -178.6329 -0.073 -1.2037 177.3562 -0.0017 179.7713 -179.418 0.355 -0.0046 179.766 -179.4036 0.3671 0.6172 -179.8558 -177.9409 1.5861 0.6222 -179.8483 -177.9508 1.5787 179.6489 -0.5915 -0.1243 179.6353 179.6557 -0.5858 -0.1151 179.6434 -179.9589 0.2817 0.5146 -179.2448 -179.9668 0.2749 0.5042 -179.2541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 144 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 24 24 24 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= 6786 NPrTT= 33751 LenC2= 5843 LenP2D= 19374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.82D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01439 0.01459 0.01597 0.01795 0.01909 0.01951 0.02000 0.02032 0.02061 0.02078 0.02113 0.02119 0.02126 0.02131 0.02135 0.02142 0.02149 0.02154 0.02155 0.02216 0.02857 0.15339 0.15944 0.15987 0.15998 0.15999 0.16000 0.16000 0.16003 0.16072 0.16824 0.21985 0.22013 0.22519 0.22974 0.23180 0.23994 0.24754 0.24967 0.25000 0.25101 0.33162 0.34280 0.34665 0.34675 0.34684 0.34796 0.34843 0.35056 0.35345 0.37633 0.40690 0.40825 0.41542 0.41958 0.42812 0.44229 0.44490 0.44610 0.45106 0.45267 0.46180 0.46757 0.47318 0.48785 0.51171 RFO step: Lambda=-1.31881112D-07. 1 2 0.00078592 0.00000067 0.00000021 0.00000006 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 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 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 3.44895 3.44902 2.67083 2.67081 1.92972 2.69156 2.69040 2.69160 2.69033 2.66259 2.07251 2.66265 2.07244 2.66525 2.06555 2.66530 2.06536 2.66121 2.06680 2.66117 2.06679 2.66046 2.06732 2.66039 2.06733 2.25310 2.01504 2.01504 2.06503 2.14639 2.07064 2.06507 2.14633 2.07061 2.11242 2.08959 2.08113 2.11241 2.08953 2.08121 2.10280 2.10153 2.07814 2.10284 2.10170 2.07789 2.07820 2.10175 2.10317 2.07820 2.10177 2.10315 2.08708 2.09568 2.10028 2.08706 2.09573 2.10025 2.08332 2.08480 2.11506 2.08318 2.08491 2.11508 2.76420 -0.42912 -0.37450 2.71537 2.77156 -0.42275 -0.37292 2.71595 3.09566 -0.05590 0.00351 3.13513 -3.10481 -0.00439 -0.01510 3.08532 3.09397 -0.05675 0.00276 3.13523 -3.10338 -0.00408 -0.01466 3.08464 0.01169 3.14117 -3.11998 0.00950 0.01206 -3.14157 -3.12045 0.00911 0.01134 3.13479 -3.08963 0.03382 0.01157 3.13495 -3.08831 0.03508 3.12957 -0.01574 0.00010 3.13798 3.13026 -0.01541 0.00071 3.13823 -3.14099 0.00432 0.01879 -3.11909 3.14121 0.00369 0.01787 -3.11964 -0.00001 -0.00001 0.00004 0.00002 0.00000 0.00004 0.00000 0.00004 0.00001 0.00000 0.00002 0.00000 0.00002 0.00006 -0.00001 0.00006 0.00000 0.00007 0.00001 0.00007 0.00001 0.00001 0.00001 0.00001 0.00001 0.00010 -0.00005 -0.00005 -0.00008 0.00007 0.00001 -0.00007 0.00007 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -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 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00005 -0.00002 -0.00003 0.00005 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 0.00004 -0.00008 0.00004 0.00004 -0.00008 -0.00022 -0.00003 -0.00020 -0.00002 -0.00028 -0.00006 -0.00029 -0.00007 0.00014 0.00011 -0.00004 -0.00007 -0.00016 0.00006 0.00004 0.00025 0.00016 0.00012 -0.00005 -0.00009 -0.00018 0.00007 0.00004 0.00030 0.00001 0.00001 0.00003 0.00003 0.00001 0.00000 0.00005 0.00004 0.00001 0.00007 -0.00021 -0.00014 0.00001 0.00008 -0.00024 -0.00017 -0.00002 0.00003 -0.00002 0.00004 -0.00002 0.00004 -0.00001 0.00005 0.00001 -0.00004 -0.00005 -0.00011 0.00001 -0.00005 -0.00006 -0.00012 0.00001 0.00001 0.00005 0.00001 0.00000 0.00010 -0.00005 0.00010 -0.00003 0.00001 0.00005 0.00000 0.00005 0.00015 -0.00001 0.00015 0.00000 0.00009 -0.00001 0.00010 -0.00001 -0.00006 0.00000 -0.00006 0.00000 0.00037 -0.00020 -0.00017 -0.00033 0.00025 0.00011 -0.00030 0.00024 0.00010 -0.00003 -0.00007 0.00010 -0.00004 -0.00003 0.00007 -0.00006 0.00011 -0.00006 -0.00004 0.00010 -0.00007 -0.00012 0.00007 0.00005 -0.00009 0.00005 0.00004 -0.00009 0.00001 0.00007 -0.00009 0.00001 0.00009 -0.00013 -0.00005 0.00018 -0.00013 -0.00004 0.00017 -0.00028 0.00055 -0.00045 0.00039 0.00011 0.00110 0.00028 0.00126 0.00076 0.00062 -0.00004 -0.00018 -0.00084 -0.00119 -0.00002 -0.00037 0.00089 0.00078 -0.00006 -0.00017 -0.00094 -0.00133 0.00004 -0.00035 0.00011 -0.00010 0.00024 0.00003 0.00009 -0.00008 0.00020 0.00003 0.00001 0.00008 0.00035 0.00042 -0.00005 0.00010 0.00033 0.00048 -0.00030 -0.00011 -0.00010 0.00009 -0.00034 -0.00010 -0.00018 0.00007 0.00024 0.00006 0.00017 -0.00002 0.00033 0.00009 0.00017 -0.00007 -0.00003 -0.00002 0.00007 0.00003 -0.00001 0.00009 -0.00004 0.00009 -0.00002 0.00001 0.00005 0.00000 0.00005 0.00014 -0.00001 0.00013 0.00000 0.00011 0.00000 0.00011 0.00000 -0.00003 0.00001 -0.00003 0.00001 0.00035 -0.00019 -0.00016 -0.00029 0.00024 0.00009 -0.00027 0.00024 0.00008 -0.00003 -0.00007 0.00009 -0.00004 -0.00003 0.00007 -0.00005 0.00010 -0.00005 -0.00004 0.00009 -0.00006 -0.00007 0.00005 0.00001 -0.00005 0.00004 0.00001 -0.00004 0.00000 0.00005 -0.00005 0.00000 0.00006 -0.00008 -0.00001 0.00010 -0.00009 0.00000 0.00009 -0.00050 0.00052 -0.00065 0.00037 -0.00016 0.00104 -0.00001 0.00119 0.00089 0.00074 -0.00009 -0.00025 -0.00099 -0.00113 0.00002 -0.00011 0.00105 0.00090 -0.00011 -0.00026 -0.00112 -0.00126 0.00008 -0.00006 0.00012 -0.00009 0.00027 0.00007 0.00010 -0.00008 0.00025 0.00008 0.00002 0.00015 0.00014 0.00028 -0.00005 0.00018 0.00009 0.00031 -0.00033 -0.00008 -0.00012 0.00013 -0.00036 -0.00006 -0.00019 0.00011 0.00026 0.00001 0.00012 -0.00012 0.00034 0.00004 0.00012 -0.00019 3.44893 3.44900 2.67090 2.67084 1.92972 2.69165 2.69036 2.69169 2.69031 2.66260 2.07255 2.66265 2.07249 2.66539 2.06553 2.66543 2.06536 2.66131 2.06681 2.66128 2.06680 2.66043 2.06732 2.66036 2.06734 2.25345 2.01485 2.01488 2.06475 2.14663 2.07073 2.06480 2.14657 2.07069 2.11240 2.08952 2.08123 2.11237 2.08950 2.08128 2.10275 2.10163 2.07808 2.10280 2.10179 2.07783 2.07814 2.10180 2.10318 2.07816 2.10181 2.10316 2.08704 2.09568 2.10033 2.08701 2.09573 2.10030 2.08323 2.08479 2.11516 2.08310 2.08491 2.11517 2.76370 -0.42859 -0.37515 2.71574 2.77140 -0.42170 -0.37294 2.71715 3.09655 -0.05516 0.00342 3.13489 -3.10581 -0.00551 -0.01508 3.08521 3.09502 -0.05586 0.00265 3.13496 -3.10450 -0.00533 -0.01458 3.08459 0.01181 3.14108 -3.11971 0.00956 0.01216 3.14154 -3.12020 0.00919 0.01135 3.13495 -3.08949 0.03410 0.01152 3.13513 -3.08822 0.03539 3.12924 -0.01582 -0.00002 3.13811 3.12990 -0.01547 0.00052 3.13834 -3.14073 0.00433 0.01891 -3.11921 3.14155 0.00373 0.01799 -3.11983 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000023 0.002876 0.000786 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.121182e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 4 5 16 6 8 7 9 10 17 11 18 12 19 13 20 14 21 15 22 14 23 15 24 1.8251 1.8251 1.4133 1.4133 1.0212 1.4243 1.4237 1.4243 1.4237 1.409 1.0967 1.409 1.0967 1.4104 1.093 1.4104 1.0929 1.4082 1.0937 1.4082 1.0937 1.4079 1.094 1.4078 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 4 4 5 3 3 6 3 3 7 4 4 10 5 5 11 4 4 12 5 5 13 6 6 14 7 7 15 8 8 14 9 9 15 1 1 10 2 2 11 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 16 16 6 8 8 7 9 9 10 17 17 11 18 18 12 19 19 13 20 20 14 21 21 15 22 22 14 23 23 15 24 24 10 12 12 11 13 13 129.0934 115.4534 115.453 118.3176 122.9789 118.6389 118.3198 122.9757 118.6375 121.0328 119.7246 119.2402 121.0319 119.7214 119.2446 120.4814 120.4089 119.0684 120.4838 120.4184 119.0543 119.0722 120.4213 120.5028 119.0723 120.4227 120.5014 119.5809 120.0737 120.3372 119.5797 120.0767 120.3353 119.3654 119.4502 121.1841 119.3577 119.4566 121.1854 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 5 5 16 16 4 4 16 16 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 17 17 5 5 18 18 4 4 19 19 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 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 14 14 14 14 15 15 15 6 8 6 8 7 9 7 9 10 17 10 17 12 19 12 19 11 18 11 18 13 20 13 20 14 21 14 21 15 22 15 22 14 23 14 23 15 24 15 24 1 12 1 12 2 13 2 13 1 10 1 10 2 11 2 158.3771 -24.5866 -21.4572 155.5792 158.7989 -24.2215 -21.3669 155.6127 177.3683 -3.2027 0.2009 179.6299 -177.8928 -0.2515 -0.8655 176.7758 177.2714 -3.2517 0.1583 179.6352 -177.8106 -0.2335 -0.8401 176.737 0.67 179.9758 -178.7617 0.5441 0.6909 180.0014 -178.7885 0.522 0.6496 179.6104 -177.023 1.9378 0.6628 179.6196 -176.9471 2.0098 179.311 -0.9017 0.0058 179.7932 179.3507 -0.8827 0.0407 179.8073 -179.9653 0.2475 1.0767 -178.7105 179.978 0.2116 1.0239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 229.04109999999991 AuxInfo=1/0/N:10,12,11,13,6,8,7,9,14,15,4,5,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/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:24ClClNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s1s10s12;s2s11s13;s3;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.722905 0.000000 5.918987 5.919087 0.000000 4.502514 6.881057 1.417600 0.000000 6.881057 4.502538 1.417668 2.525095 0.000000 3.989161 8.164487 2.423957 1.415001 3.736392 0.000000 8.164875 3.989163 2.423765 3.736617 1.415021 4.845383 0.000000 3.991167 6.853355 2.474958 1.410334 3.047860 2.448470 4.311997 0.000000 6.852887 3.991193 2.475265 3.047561 1.410280 4.311423 2.448428 3.082707 0.000000 2.696519 9.229662 3.703790 2.429066 4.925123 1.392599 6.115435 2.815276 5.278605 0.000000 9.229982 2.696543 3.703697 4.925277 2.429089 6.115305 1.392585 5.279184 2.815270 7.338897 0.000000 2.696688 8.095599 3.737547 2.425867 4.426851 2.813074 5.704119 1.394016 4.334469 2.441647 6.660678 0.000000 8.095191 2.696687 3.737814 4.426656 2.425871 5.703583 2.813062 4.334613 1.394051 6.660132 2.441656 5.534827 0.000000 1.723885 9.182681 4.195210 2.778644 5.184353 2.407506 6.457276 2.408938 5.269337 1.398275 7.555016 1.397114 6.571032 0.000000 9.182665 1.723886 4.195310 5.184348 2.778667 6.456927 2.407509 5.269757 2.408949 7.554734 1.398305 6.571368 1.397101 7.586538 0.000000 6.417189 6.417071 1.018297 2.088025 2.087918 2.599285 2.600214 3.333223 3.332252 3.971970 3.972522 4.486301 4.485587 4.720936 4.720824 0.000000 4.846237 8.447156 2.645965 2.179505 4.004740 1.087888 4.923636 3.436783 4.770646 2.149850 6.242748 3.900952 6.124849 3.394221 6.736144 2.417588 0.000000 8.447663 4.846327 2.645469 4.004979 2.179470 4.923768 1.087914 4.771144 3.436718 6.243021 2.149918 6.125365 3.900965 6.736577 3.394292 2.419420 4.835717 0.000000 4.849192 6.049956 2.730939 2.176997 2.793755 3.439009 3.948682 1.089773 2.602781 3.904609 4.703652 2.152725 3.647788 3.396684 4.561758 3.681327 4.343121 4.551204 0.000000 6.048948 4.849196 2.731441 2.793190 2.176971 3.947916 3.438999 2.602215 1.089780 4.702741 3.904616 3.647045 2.152731 4.560837 3.396682 3.679901 4.550694 4.343073 2.288506 0.000000 2.844577 10.217355 4.582744 3.423033 5.866019 2.160666 7.005058 3.906298 6.270142 1.091111 8.266165 3.426669 7.656058 2.165109 8.532900 4.684893 2.483250 7.046706 4.995549 5.689861 0.000000 10.217858 2.844606 4.582573 5.866248 3.423061 7.005031 2.160663 6.270798 3.906295 8.266296 1.091113 7.656727 3.426679 8.533329 2.165139 4.685801 7.046500 2.483353 5.690781 4.995560 9.164935 0.000000 2.846001 8.344286 4.630517 3.418787 5.114818 3.904263 6.360463 2.160681 4.823075 3.427213 7.177510 1.091282 5.860086 2.164551 6.944688 5.444157 4.992132 6.860031 2.483709 4.097798 4.322176 8.173235 0.000000 8.343529 2.846029 4.630843 5.114487 3.418777 6.359770 3.904256 4.822997 2.160708 7.176727 3.427241 5.859818 1.091286 6.944066 2.164558 5.443161 6.859417 4.992151 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5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74381 1.22406 0.97421 1.01011 1.08547 0.92462 1.78657 1.79992 1.80267 0.22807 0.22729 0.22752 0.72402 0.89052 0.92040 0.59722 0.88485 0.96615 0.74381 1.22406 0.97421 1.01011 1.08546 0.92464 1.78673 1.79982 1.80261 0.22806 0.22726 0.22756 0.72601 0.88959 0.91932 0.60062 0.88052 0.96709 1.15903 0.83123 0.80845 0.76802 0.94723 0.97130 1.21851 0.13133 0.18651 0.51048 1.17438 0.81413 0.76563 0.30520 0.84193 0.90520 0.83250 -0.08518 -0.11167 0.07595 1.17438 0.81413 0.76572 0.30410 0.84279 0.91181 0.82502 -0.08530 -0.13781 0.10271 1.17431 0.81410 0.74844 0.53692 0.91278 0.91213 0.81779 0.08142 0.21691 0.22774 1.17431 0.81410 0.74843 0.53753 0.91250 0.91965 0.81044 0.08062 0.21209 0.23316 1.17430 0.81410 0.75075 0.51840 0.93745 0.89626 0.81288 0.13676 0.11527 0.22014 1.17430 0.81410 0.75076 0.51834 0.93765 0.90200 0.80690 0.13831 0.10478 0.22909 1.17436 0.81408 0.75400 0.49879 0.93895 0.88560 0.80437 0.10661 0.01065 0.19243 1.17436 0.81408 0.75399 0.49880 0.93908 0.89363 0.79619 0.10877 -0.00306 0.20426 1.17436 0.81406 0.75251 0.51492 0.90719 0.91555 0.80631 -0.05396 0.17717 0.19530 1.17436 0.81406 0.75252 0.51491 0.90668 0.92582 0.79653 -0.05489 0.17222 0.20129 1.17434 0.81403 0.75101 0.60735 0.81537 0.91230 0.88120 -0.03826 0.04665 0.21192 1.17434 0.81403 0.75103 0.60740 0.81661 0.91697 0.87525 -0.03729 0.03271 0.22460 0.49813 0.20372 0.51801 0.24071 0.51798 0.24085 0.51575 0.20304 0.51575 0.20304 0.51383 0.23274 0.51383 0.23269 0.51364 0.23187 0.51364 0.23183 0.0154 2.4508 0.1021 2.4530 -119.7301 -88.7198 -103.4632 0.2862 -2.9832 0.5970 -15.7590 15.2512 0.5078 0.2862 -2.9832 0.5970 0.7708 62.8760 4.5104 1.0756 61.1392 3.3325 -1.3847 13.7667 2.4461 -18.0361 -8055.4811 -737.5394 -219.2296 23.6800 -65.3026 17.4769 -10.2811 18.9506 -11.2674 -1355.8249 -1311.3537 -163.8050 -1.9756 0.3700 5.6420 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.04109999999991 AuxInfo=1/0/N:10,12,11,13,6,8,7,9,14,15,4,5,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/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:24ClClNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s1s10s12;s2s11s13;s3;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.152933 0.000000 6.064442 6.064431 0.000000 4.652688 7.079102 1.413342 0.000000 7.078762 4.652745 1.413333 2.552306 0.000000 4.109890 8.366983 2.436392 1.424312 3.770175 0.000000 8.369199 4.109871 2.436430 3.771198 1.424332 4.862789 0.000000 4.115526 7.123473 2.492994 1.423696 3.119383 2.449360 4.417719 0.000000 7.119941 4.115609 2.492919 3.118191 1.423664 4.414911 2.449330 3.174185 0.000000 2.799095 9.490903 3.737045 2.466385 4.993247 1.408982 6.168923 2.833361 5.426473 0.000000 9.492832 2.799004 3.737062 4.994119 2.466418 6.168174 1.409013 5.429858 2.833329 7.436783 0.000000 2.799952 8.409875 3.771249 2.460330 4.517820 2.822057 5.822950 1.410390 4.467289 2.453236 6.834400 0.000000 8.406856 2.800043 3.771214 4.517118 2.460353 5.820086 2.822063 4.468563 1.410414 6.831082 2.453205 5.715696 0.000000 1.825108 9.493369 4.239467 2.827597 5.277743 2.428310 6.556382 2.435501 5.429862 1.408250 7.706880 1.407853 6.769369 0.000000 9.493026 1.825143 4.239434 5.277904 2.827615 6.554401 2.428323 5.432658 2.435477 7.705120 1.408232 6.771526 1.407818 7.781785 0.000000 6.533795 6.533375 1.021166 2.069027 2.069015 2.580774 2.580557 3.344239 3.344251 3.971305 3.970993 4.504542 4.504446 4.738687 4.738401 0.000000 4.966341 8.608148 2.655316 2.186441 4.018683 1.096725 4.902445 3.445783 4.861321 2.167412 6.250067 3.918707 6.218710 3.420160 6.796869 2.388895 0.000000 8.612353 4.966309 2.655327 4.020323 2.186395 4.903747 1.096689 4.864465 3.445700 6.252516 2.167459 6.222504 3.918680 6.800409 3.420169 2.388542 4.768268 0.000000 4.963397 6.339989 2.757012 2.190207 2.880656 3.446434 4.096754 1.093041 2.666356 3.925421 4.898997 2.163778 3.772871 3.420351 4.748313 3.711873 4.359479 4.698040 0.000000 6.333507 4.963241 2.757030 2.878468 2.190194 4.092958 3.446366 2.664209 1.092939 4.893788 3.925250 3.768853 2.163563 4.742937 3.420110 3.712049 4.694616 4.359391 2.262975 0.000000 2.930972 10.468910 4.612497 3.457632 5.926432 2.177618 7.038703 3.927059 6.421967 1.093705 8.343241 3.443463 7.828846 2.177824 8.673227 4.676112 2.498559 7.027463 5.019005 5.896157 0.000000 10.472272 2.930770 4.612538 5.927702 3.457671 7.038477 2.177655 6.425951 3.927021 8.344097 1.093700 7.833156 3.443412 8.676080 2.177789 4.675745 7.025280 2.498665 5.901799 5.018824 9.214309 0.000000 2.929749 8.684829 4.663102 3.451265 5.210428 3.915962 6.497482 2.175398 4.949988 3.442566 7.377421 1.093977 6.049259 2.175930 7.166801 5.465653 5.012627 6.979830 2.489877 4.193522 4.344446 8.384311 0.000000 8.679841 2.929849 4.663077 5.209274 3.451304 6.493921 3.915980 4.950520 2.175459 7.372881 3.442532 6.048077 1.093986 7.163189 2.175885 5.465629 6.975528 5.012611 4.196961 2.489686 8.378631 4.344379 6.231013 0.000000 1.7294393 0.1493505 0.1395898 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6786 NPrTT= 33751 LenC2= 5816 LenP2D= 19164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.41D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1436.43011049396 -1436.50235630723 -0.072245813268 -1436.65880131705 -0.156445009817 -1436.65524596850 0.003555348550 -1436.66624765726 -0.011001688769 -1436.67046403640 -0.004216379137 -1436.67051279271 -0.000048756308 -1436.67051836935 -0.000005576645 -1436.67054238753 -0.000024018176 -1436.67054254765 -0.000000160124 -1436.67054235189 0.000000195766 -1436.67054271321 -0.000000361325 -1436.67054271868 -0.000000005471 -1436.67054271953 -0.000000000850 -1436.67054271956 -0.000000000027 -1436.67054271958 -0.000000000019 -1436.67054272 16 1.432177983793e+03 -5.459896209616e+03 1.554511387944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.06467555e-03 9.64234076e-01 4.01886592e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.043751246 -0.019739019 -0.000782152 0.043545115 -0.020185977 -0.000765419 -0.000064678 -0.009541278 -0.000236661 0.012814309 0.014317291 0.002723287 -0.012611569 0.014615251 -0.001754895 0.003426932 0.000099973 -0.000577771 -0.003428337 0.000096353 0.000588677 0.006412307 -0.002263772 -0.002105641 -0.006531895 -0.002365115 0.001904503 -0.005868002 0.004887181 0.001966714 0.005984921 0.004957959 -0.001549688 0.000359956 -0.005972101 -0.002448865 -0.000427078 -0.006124542 0.001974044 0.021001758 0.009751570 0.000803587 -0.020936379 0.010025997 -0.000024644 -0.000012434 0.001281752 -0.000002690 0.001938480 0.004522073 0.002417943 -0.001903968 0.004690608 -0.002039650 0.001367316 -0.000424919 -0.001187712 -0.001307046 -0.000476527 0.001181224 -0.002013718 0.000494973 0.000648260 0.002011474 0.000515685 -0.000604308 -0.000803800 -0.001542704 -0.001023746 0.000797582 -0.001620713 0.000895603 0.043751246 0.009823933 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1436.68211017370 -1436.68213447967 -0.000024305977 -1436.68213059560 0.000003884071 -1436.68213513202 -0.000004536421 -1436.68213525249 -0.000000120461 -1436.68213525819 -0.000000005709 -1436.68213525850 -0.000000000308 -1436.68213525850 0.000000000001 -1436.68213525852 -0.000000000014 -1436.68213526 9 1.431427497435e+03 -5.418468561954e+03 1.534165671984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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0.25679 -0.73915 1.16283 -0.76843 -1.98026 2.18781 -1.54729 0.95031 1.78852 2.16327 0.13973 0.00199 -0.00623 0.06840 -0.07247 -0.03568 0.02539 -0.18211 -0.15438 -0.05757 0.02716 0.06690 -0.07172 -0.09677 0.08246 -0.03027 -0.00635 -0.00061 0.01139 0.04270 -0.07293 -0.04442 -0.03722 -0.03145 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74383 1.22403 0.97453 1.01046 1.08701 0.92837 1.78480 1.80008 1.80270 0.22871 0.22763 0.22783 0.69482 0.88817 0.91718 0.62452 0.91596 0.98279 0.74383 1.22403 0.97453 1.01046 1.08699 0.92840 1.78495 1.79996 1.80268 0.22870 0.22761 0.22786 0.69673 0.88694 0.91650 0.62737 0.91233 0.98372 1.15903 0.83124 0.80929 0.76564 0.94933 0.97500 1.21393 0.11898 0.19266 0.50363 1.17439 0.81416 0.76539 0.30890 0.83801 0.90768 0.82589 -0.08305 -0.12270 0.09565 1.17439 0.81416 0.76543 0.30885 0.83893 0.91399 0.81859 -0.08379 -0.14741 0.12136 1.17434 0.81412 0.74752 0.54983 0.90415 0.90848 0.81442 0.07783 0.20891 0.23459 1.17434 0.81412 0.74750 0.54984 0.90386 0.91518 0.80806 0.07672 0.20336 0.24139 1.17433 0.81412 0.75011 0.53090 0.92835 0.89318 0.80870 0.13229 0.11237 0.22856 1.17433 0.81412 0.75009 0.53076 0.92886 0.89831 0.80318 0.13392 0.10157 0.23749 1.17439 0.81411 0.75494 0.51257 0.93287 0.88590 0.79531 0.09612 0.01717 0.20031 1.17439 0.81411 0.75494 0.51258 0.93339 0.89365 0.78701 0.09846 0.00405 0.21119 1.17439 0.81409 0.75370 0.52784 0.89920 0.91754 0.79699 -0.05453 0.16887 0.20297 1.17439 0.81409 0.75369 0.52789 0.89885 0.92773 0.78713 -0.05605 0.16385 0.20975 1.17447 0.81404 0.74674 0.64640 0.77169 0.90231 0.86723 -0.03264 0.02288 0.21202 1.17447 0.81404 0.74674 0.64633 0.77315 0.90651 0.86162 -0.03246 0.00848 0.22604 0.49758 0.20172 0.51423 0.25243 0.51425 0.25242 0.51426 0.21400 0.51430 0.21398 0.51166 0.23374 0.51166 0.23373 0.51161 0.23412 0.51161 0.23412 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 Cl Cl N C C C C C C C C C C C C H H H H H H H H H -0.063433 -0.063573 -0.518730 0.475673 0.475502 -0.434193 -0.434364 -0.372916 -0.372626 -0.183683 -0.183789 -0.201059 -0.201318 -0.125155 -0.124917 0.300696 0.233336 0.233329 0.271746 0.271728 0.254597 0.254609 0.254272 0.254270 0.00000 3.41209918e-03 1.03446990e+00 3.92424020e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0087 2.6294 0.0997 2.6313 -125.2688 -88.2237 -104.4991 0.3151 -2.6949 0.6561 -19.2716 17.7735 1.4981 0.3151 -2.6949 0.6561 0.7404 59.1378 4.1476 1.0535 66.3761 3.4128 -1.4994 13.0940 2.1980 -18.5676 -8780.5341 -728.1839 -205.0502 26.3129 -70.2405 18.4110 -9.6712 12.5673 -11.0755 -1431.1697 -1407.6434 -162.1460 -0.7531 -1.3660 6.0326 0 -1436.6821353 3.926E-9 3.111E-5 -14.3279337,13.2141391,1.1137946,0.2342837,-2.0036116,0.4878113 C01 [X(C12H9Cl2N1)] 0.0034121 1.0344699 0.0392424 @ 0.000005388 0.000002065 0.000013950 -0.000003561 0.000006600 -0.000005883 0.000016280 -0.000012661 -0.000004312 -0.000021119 -0.000025945 -0.000109886 0.000004381 -0.000015775 0.000121960 -0.000025158 0.000022390 0.000023698 0.000025372 0.000024127 -0.000028670 0.000059910 0.000016780 0.000031278 -0.000051669 0.000016487 -0.000035106 0.000016827 0.000056290 0.000020363 -0.000022553 0.000054054 -0.000024078 -0.000047529 -0.000016012 0.000009648 0.000047046 -0.000010505 0.000003896 -0.000022999 -0.000066037 -0.000028694 0.000024649 -0.000065717 0.000028875 -0.000003214 -0.000001102 -0.000019697 0.000014564 0.000020447 -0.000000843 -0.000011569 0.000018559 -0.000014337 -0.000016554 -0.000002844 -0.000011637 0.000012400 -0.000002073 0.000023238 -0.000009459 0.000003414 -0.000001316 0.000008481 0.000001819 -0.000007455 0.000002932 -0.000016180 0.000009323 -0.000002845 -0.000008183 0.000005685 229.04109999999991 AuxInfo=1/0/N:10,12,11,13,6,8,7,9,14,15,4,5,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/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:24ClClNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s1s10s12;s2s11s13;s3;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000234111 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H9Cl2N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 229.04109999999991 0 1 AuxInfo=1/0/N:10,12,11,13,6,8,7,9,14,15,4,5,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/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:24ClClNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s1s10s12;s2s11s13;s3;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30155.inp" -scrdir="/scratch/" chk=000234111-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 000234111 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000149 0.000034 0.014562 0.004630 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.937191e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1016.1932471684 184 420 184 61 61 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 24 24 24 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 0 229.04109999999991 AuxInfo=1/0/N:10,12,11,13,6,8,7,9,14,15,4,5,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/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:24ClClNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s1s10s12;s2s11s13;s3;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.152934 0.000000 6.064442 6.064431 0.000000 4.652688 7.079101 1.413342 0.000000 7.078763 4.652745 1.413333 2.552306 0.000000 4.109890 8.366983 2.436393 1.424312 3.770176 0.000000 8.369199 4.109872 2.436429 3.771198 1.424332 4.862789 0.000000 4.115527 7.123472 2.492993 1.423695 3.119382 2.449359 4.417718 0.000000 7.119942 4.115609 2.492919 3.118190 1.423664 4.414911 2.449331 3.174185 0.000000 2.799095 9.490903 3.737045 2.466385 4.993248 1.408982 6.168923 2.833361 5.426473 0.000000 9.492832 2.799004 3.737061 4.994119 2.466418 6.168174 1.409013 5.429858 2.833330 7.436783 0.000000 2.799952 8.409875 3.771249 2.460330 4.517820 2.822057 5.822950 1.410390 4.467289 2.453236 6.834400 0.000000 8.406857 2.800043 3.771214 4.517118 2.460352 5.820086 2.822063 4.468564 1.410414 6.831082 2.453205 5.715697 0.000000 1.825109 9.493369 4.239467 2.827597 5.277743 2.428310 6.556382 2.435501 5.429861 1.408249 7.706879 1.407854 6.769369 0.000000 9.493026 1.825143 4.239434 5.277904 2.827615 6.554401 2.428323 5.432657 2.435477 7.705120 1.408232 6.771526 1.407817 7.781784 0.000000 6.533796 6.533375 1.021167 2.069028 2.069016 2.580774 2.580557 3.344239 3.344252 3.971305 3.970992 4.504542 4.504447 4.738687 4.738401 0.000000 4.966341 8.608148 2.655317 2.186441 4.018683 1.096725 4.902445 3.445782 4.861321 2.167412 6.250066 3.918707 6.218709 3.420160 6.796869 2.388894 0.000000 8.612354 4.966308 2.655327 4.020323 2.186395 4.903747 1.096689 4.864465 3.445700 6.252516 2.167458 6.222504 3.918679 6.800409 3.420169 2.388543 4.768268 0.000000 4.963398 6.339989 2.757012 2.190206 2.880656 3.446433 4.096754 1.093041 2.666356 3.925420 4.898997 2.163777 3.772871 3.420351 4.748313 3.711874 4.359479 4.698041 0.000000 6.333508 4.963241 2.757030 2.878468 2.190194 4.092958 3.446367 2.664209 1.092939 4.893788 3.925250 3.768853 2.163563 4.742937 3.420110 3.712049 4.694616 4.359391 2.262975 0.000000 2.930973 10.468910 4.612497 3.457632 5.926432 2.177618 7.038703 3.927059 6.421967 1.093705 8.343241 3.443463 7.828846 2.177823 8.673226 4.676112 2.498559 7.027463 5.019005 5.896157 0.000000 10.472273 2.930769 4.612538 5.927702 3.457671 7.038477 2.177656 6.425951 3.927022 8.344097 1.093700 7.833156 3.443412 8.676080 2.177789 4.675745 7.025280 2.498665 5.901800 5.018825 9.214309 0.000000 2.929749 8.684829 4.663102 3.451265 5.210427 3.915962 6.497482 2.175398 4.949987 3.442565 7.377421 1.093977 6.049259 2.175930 7.166801 5.465653 5.012626 6.979830 2.489876 4.193521 4.344445 8.384311 0.000000 8.679842 2.929849 4.663077 5.209274 3.451303 6.493920 3.915980 4.950520 2.175459 7.372881 3.442532 6.048077 1.093986 7.163189 2.175885 5.465629 6.975527 5.012610 4.196961 2.489686 8.378631 4.344379 6.231013 0.000000 C12H9Cl2N 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 0 229.04109999999991 AuxInfo=1/0/N:10,12,11,13,6,8,7,9,14,15,4,5,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/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:24ClClNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s1s10s12;s2s11s13;s3;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.7294393 0.1493505 0.1395898 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= 6786 NPrTT= 33751 LenC2= 5816 LenP2D= 19164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.41D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1436.46234463641 -1436.52203422039 -0.059689583983 -1436.67143121245 -0.149396992059 -1436.67384409795 -0.002412885493 -1436.68153222777 -0.007688129824 -1436.68201325004 -0.000481022270 -1436.68206413199 -0.000050881949 -1436.68207362432 -0.000009492331 -1436.68214256292 -0.000068938604 -1436.68214262137 -0.000000058449 -1436.68214247092 0.000000150453 -1436.68214281467 -0.000000343747 -1436.68214282072 -0.000000006054 -1436.68214282217 -0.000000001454 -1436.68214282223 -0.000000000053 -1436.68214282224 -0.000000000012 -1436.68214282 16 1.431427460208e+03 -5.418468465130e+03 1.534165614931e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 402653184 MDV= 257681801 LenX= 257681801 LenY= 257647504 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= 17020 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021777. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.00D-14 1.33D-09 XBig12= 6.96D+02 1.69D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.00D-14 1.33D-09 XBig12= 8.63D+01 3.33D+00. 72 vectors produced by pass 2 Test12= 1.00D-14 1.33D-09 XBig12= 7.55D-01 1.77D-01. 72 vectors produced by pass 3 Test12= 1.00D-14 1.33D-09 XBig12= 1.05D-03 4.57D-03. 61 vectors produced by pass 4 Test12= 1.00D-14 1.33D-09 XBig12= 1.24D-07 3.87D-05. 13 vectors produced by pass 5 Test12= 1.00D-14 1.33D-09 XBig12= 2.22D-11 4.14D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.33D-09 XBig12= 4.53D-15 5.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 364 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.104 -0.060 139.721 -8.668 -0.085 69.915 506.560 -0.180 297.784 -23.767 -0.240 114.932 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1059.600S 2017-12-18T18:51:09.000+01:00 -100.70263 -100.70257 -14.04446 -9.96969 -9.96968 -9.96664 -9.96657 -9.92837 -9.92833 -9.92742 -9.92737 -9.92537 -9.92533 -9.92263 -9.92255 -9.18163 -9.18158 -7.00739 -7.00734 -6.99361 -6.99356 -6.99340 -6.99334 -0.88899 -0.81389 -0.80680 -0.76933 -0.75210 -0.70071 -0.69821 -0.68787 -0.65035 -0.58699 -0.57599 -0.56212 -0.54206 -0.50170 -0.49810 -0.45051 -0.43576 -0.42862 -0.42412 -0.40637 -0.40509 -0.39721 -0.39485 -0.37146 -0.35571 -0.35209 -0.34207 -0.33209 -0.32923 -0.32193 -0.29518 -0.26936 -0.26909 -0.26394 -0.24671 -0.24518 -0.22875 -0.18077 -0.05981 -0.05761 -0.05633 -0.02503 -0.01550 -0.01439 0.04435 0.08090 0.08817 0.09131 0.09396 0.12628 0.13070 0.13939 0.14179 0.14982 0.15557 0.15676 0.16097 0.19857 0.20189 0.21701 0.21731 0.23402 0.25823 0.27119 0.27263 0.28879 0.28894 0.30110 0.31619 0.31957 0.32036 0.32369 0.33776 0.34947 0.35019 0.35411 0.35744 0.36761 0.36918 0.37768 0.38590 0.38921 0.39706 0.39908 0.40624 0.41372 0.41586 0.43148 0.43814 0.44276 0.45629 0.47741 0.48445 0.49392 0.51760 0.52481 0.54802 0.57674 0.59649 0.60060 0.60462 0.61486 0.62716 0.62873 0.63696 0.67580 0.68491 0.69033 0.69317 0.72541 0.74029 0.77590 0.78645 0.83008 0.83847 0.87622 0.89626 0.92739 0.93094 0.93474 0.94330 0.95887 0.97723 0.99448 1.02416 1.02522 1.07287 1.09382 1.10832 1.15279 1.17418 1.20655 1.23824 1.30122 1.34066 1.44263 1.44642 1.50384 5.87534 5.87559 5.90538 5.90593 5.90934 5.91063 8.79838 8.81263 22.24508 22.29468 22.50083 22.50562 22.55280 22.55466 22.60728 22.60981 22.66374 22.68188 22.75662 22.75780 31.52697 217.69945 217.71460 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 Cl Cl N C C C C C C C C C C C C H H H H H H H H H -0.063453 -0.063551 -0.518733 0.475659 0.475512 -0.434214 -0.434351 -0.372949 -0.372630 -0.183723 -0.183753 -0.201080 -0.201284 -0.125089 -0.124982 0.300698 0.233355 0.233316 0.271774 0.271731 0.254611 0.254598 0.254286 0.254253 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 Cl Cl N C C C C C C C C C C C C -0.063453 -0.063551 -0.218036 0.475659 0.475512 -0.200859 -0.201035 -0.101175 -0.100899 0.070888 0.070845 0.053206 0.052969 -0.125089 -0.124982 0.00000 1.80448117e-03 1.03522463e+00 3.39152607e-04 2.99103784e+02 -5.96816375e-02 1.39720985e+02 -8.66831904e+00 -8.50681833e-02 6.99145996e+01 -0.0035 -0.0029 -0.0011 4.1167 4.3238 15.5034 33.3187 40.8277 67.8982 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 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 33.2816 40.8141 67.8968 126.5784 130.2980 211.6460 214.9123 278.0959 304.8231 318.5168 353.0439 389.2905 410.3938 416.3905 469.4080 477.6593 495.5977 516.9001 617.7022 619.0730 654.9711 670.1265 694.5883 707.5153 791.2579 805.9775 815.7357 821.5179 838.6865 866.2861 933.0317 937.7352 947.5047 968.9368 989.7597 991.2638 1075.2590 1077.1921 1109.2852 1122.1224 1182.7433 1190.7256 1226.4142 1268.0715 1300.1806 1306.9967 1351.8675 1376.0784 1403.9611 1418.0712 1480.3201 1482.0867 1506.8291 1584.6097 1595.5046 1606.1365 1614.1813 3127.2422 3127.7026 3155.2604 3158.4407 3171.0307 3171.5062 3175.5852 3180.1059 3544.2735 5.9710 7.2947 5.2301 7.5917 6.8833 8.2731 11.8410 6.8829 4.7874 6.1077 4.6795 5.6632 2.9775 3.0814 5.9827 1.5854 3.2370 2.0879 6.5792 6.9988 7.2830 5.6304 3.5184 4.1319 2.8190 1.2659 1.6127 1.6506 1.5329 4.6986 1.3278 1.3415 1.3563 1.2961 4.0022 4.1468 2.6248 2.7597 1.3638 1.3097 1.1093 1.1148 3.3654 1.4238 1.2999 1.7693 3.4131 7.4715 4.7755 3.3027 2.0318 2.5456 2.6224 8.0740 3.8668 6.4261 6.3988 1.0898 1.0900 1.0883 1.0888 1.0952 1.0952 1.0972 1.0963 1.0755 0.0039 0.0072 0.0142 0.0717 0.0689 0.2183 0.3222 0.3136 0.2621 0.3651 0.3436 0.5057 0.2955 0.3148 0.7767 0.2131 0.4684 0.3287 1.4791 1.5804 1.8408 1.4897 1.0001 1.2186 1.0399 0.4845 0.6323 0.6564 0.6353 2.0775 0.6810 0.6950 0.7174 0.7169 2.3100 2.4007 1.7880 1.8867 0.9888 0.9716 0.9143 0.9313 2.9823 1.3489 1.2947 1.7807 3.6751 8.3357 5.5460 3.9130 2.6232 3.2944 3.5082 11.9449 5.7996 9.7670 9.8232 6.2797 6.2824 6.3835 6.3994 6.4888 6.4903 6.5188 6.5323 7.9601 0.7079 0.2910 0.2107 0.3815 3.6096 0.9434 0.2350 0.0461 6.0933 0.0069 23.9336 10.0258 0.8645 0.5320 1.1986 201.0052 11.6153 7.1656 0.1125 6.5971 38.5460 1.3704 6.0166 0.0383 10.0610 0.6255 158.5552 0.6940 9.3916 3.6132 0.1171 0.1570 0.7990 0.1623 37.5747 4.3880 76.7252 9.6555 5.4170 16.5473 19.2760 4.1714 6.4473 6.6744 0.0004 31.6445 146.4798 3.6987 0.1676 1.0646 263.0297 25.4015 532.7132 0.9294 18.5647 213.0194 0.4990 10.5153 14.9819 11.7391 1.3485 7.3782 6.2249 1.2195 1.1757 20.6018 17 17 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.01 0.01 0.16 0.00 -0.01 0.16 0.00 0.00 -0.17 0.00 -0.01 -0.13 0.00 0.01 -0.13 0.04 0.03 0.04 0.04 -0.03 0.04 -0.05 -0.06 -0.24 -0.05 0.06 -0.24 0.04 0.04 0.12 0.04 -0.04 0.12 -0.04 -0.05 -0.16 -0.04 0.05 -0.16 0.00 0.00 0.03 0.00 0.00 0.03 0.01 0.00 -0.11 0.07 0.07 0.12 0.07 -0.07 0.12 -0.08 -0.10 -0.37 -0.08 0.10 -0.37 0.07 0.08 0.26 0.07 -0.07 0.26 -0.08 -0.09 -0.23 -0.08 0.09 -0.23 0.14 0.15 0.01 -0.14 0.15 -0.01 0.00 -0.17 0.00 0.01 -0.13 -0.01 -0.01 -0.13 0.02 -0.01 -0.03 0.09 0.01 -0.03 -0.09 0.08 -0.17 -0.13 -0.08 -0.17 0.13 0.02 0.06 0.09 -0.02 0.06 -0.09 0.12 -0.08 -0.13 -0.12 -0.08 0.13 0.09 0.03 -0.01 -0.09 0.03 0.01 0.00 -0.17 0.00 -0.06 0.00 0.18 0.06 0.00 -0.18 0.11 -0.26 -0.20 -0.11 -0.26 0.21 0.00 0.14 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