Gaussian 09 GINC-KIMIK2029 CBGUSER 000243731 EM64L-G09RevD.01 20-Jan-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 228.9964999999999 0 1 AuxInfo=1/0/N:7,8,10,11,12,9,14,13,1,2,6,4,5,3/E:(1,2)(3,4)(9,10)/CRV:5.3,7.3,8.3,13.1/rA:25ClClOOO1NCCCCCC3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s6;s3s7;s3s8;s9;s4s5s9;s1s2s12;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11380.inp" -scrdir="/scratch/" chk=000243731.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243731 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 35 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 1 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 (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 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 14 14 10 11 13 25 13 7 8 9 10 15 16 11 17 18 12 13 19 20 21 22 23 14 24 1.7059 1.7085 1.4411 1.4429 1.3705 0.9965 1.2067 1.5001 1.4997 1.4912 1.5385 1.1108 1.1123 1.5368 1.1111 1.115 1.5076 1.5336 1.1323 1.1043 1.1046 1.1044 1.1042 1.3323 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 13 7 7 8 6 6 6 10 10 15 6 6 6 11 11 17 6 6 6 12 12 13 3 3 3 7 7 20 3 3 3 8 8 22 9 9 14 4 4 5 1 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 11 25 8 9 9 10 15 16 15 16 16 11 17 18 17 18 18 12 13 19 13 19 19 7 20 21 20 21 21 8 22 23 22 23 23 14 24 24 5 9 9 2 12 12 112.3645 113.0015 110.0683 111.4753 113.5007 107.7095 109.1154 112.7473 110.0583 109.8744 107.3319 107.7089 112.9276 108.9322 109.8368 110.0843 107.3445 115.9187 106.1861 107.6265 108.4226 110.8456 107.4468 110.5406 102.5216 109.0996 112.0644 111.747 110.4661 110.4292 109.0958 102.4651 111.8779 112.1227 110.4286 123.6208 115.6571 120.7121 120.7546 108.8975 130.3328 112.5611 122.9325 124.5063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 25 25 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 6 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 6 6 13 13 19 19 6 6 12 12 19 19 9 9 24 24 3 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 10 10 10 11 11 11 13 13 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 7 20 21 8 22 23 5 9 10 15 16 10 15 16 11 17 18 11 17 18 12 13 19 12 13 19 3 20 21 3 20 21 3 20 21 3 22 23 3 22 23 3 22 23 14 24 14 24 14 24 4 5 4 5 4 5 1 2 1 2 -58.6784 -178.2916 64.5828 58.8161 -64.5334 178.4138 2.4376 -178.8368 -60.3152 -179.769 61.0744 172.8199 53.3661 -65.7905 60.5121 -60.9439 179.8938 -173.7647 64.7793 -54.383 77.4262 -162.1143 -47.2923 -47.5445 72.915 -172.263 58.173 171.8575 -63.5399 177.0252 -69.2903 55.3123 -64.9913 48.6931 173.2957 -58.4586 63.2614 -172.0402 64.9039 -173.3762 -48.6777 -177.1044 -55.3844 69.314 -94.579 84.2759 146.1757 -34.9695 28.4665 -152.6786 113.7285 -67.7081 -121.0733 57.4901 -1.2158 177.3475 179.0742 -0.8137 0.2748 -179.6131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32203 LenC2= 5924 LenP2D= 19400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.34D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00327 0.00564 0.00604 0.00678 0.00809 0.01085 0.01567 0.01656 0.02073 0.02988 0.03141 0.03501 0.04167 0.04336 0.04904 0.05062 0.05459 0.05548 0.05655 0.06202 0.06239 0.06411 0.06874 0.08576 0.08645 0.08724 0.08988 0.10839 0.11611 0.11729 0.13198 0.15226 0.15764 0.15875 0.16224 0.17120 0.18740 0.20451 0.21113 0.22537 0.22808 0.24773 0.25176 0.26063 0.27526 0.28141 0.28748 0.29569 0.30352 0.30618 0.31804 0.31988 0.32365 0.32461 0.32500 0.32547 0.33183 0.33207 0.33217 0.33234 0.33815 0.34522 0.35908 0.38122 0.38383 0.48263 0.50049 0.60421 0.97668 RFO step: Lambda=-1.10404564D-06. 1 2 3 0.00236879 0.00000418 0.00000000 0.00000423 0.00000233 0.00000233 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 A40 A41 A42 A43 A44 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 3.42144 3.42757 2.78030 2.78443 2.63324 1.88355 2.36555 2.81152 2.81585 2.81707 2.90929 2.08959 2.10829 2.90473 2.10745 2.08634 2.88582 2.89683 2.08256 2.08348 2.09995 2.09975 2.08319 2.54685 2.07350 1.91388 1.91238 1.93822 1.98841 2.02980 1.90234 1.90535 1.95013 1.90848 1.90769 1.88951 1.89926 1.94643 1.91051 1.89603 1.91767 1.89388 2.00853 1.87364 1.87067 1.90464 1.92144 1.88042 1.94315 1.84369 1.91565 1.93635 1.90855 1.91562 1.93823 1.91606 1.84075 1.91444 1.93731 1.91591 2.19317 2.03214 2.05786 2.14206 1.94109 2.19992 1.97512 2.14247 2.16558 -1.01835 -3.12180 1.09730 1.02639 -1.09371 3.12650 0.02742 -3.09868 -1.01026 -3.09386 1.09989 2.94042 0.85683 -1.23261 1.01909 -1.07217 3.11507 -2.95237 1.23957 -0.85639 1.43510 -2.72426 -0.70813 -0.85338 1.27045 -2.99661 1.00783 3.05585 -1.11197 3.08948 -1.14568 0.96969 -1.12810 0.91993 3.03529 -1.02315 1.09790 -3.06502 1.09912 -3.06302 -0.94275 -3.11469 -0.99364 1.12662 -1.86400 1.27090 2.31222 -0.83606 0.25184 -2.89644 1.79376 -1.33171 -2.30184 0.85587 -0.21588 2.94183 3.10936 -0.02825 -0.02545 3.12012 -0.00030 -0.00008 -0.00001 0.00000 -0.00020 -0.00005 -0.00004 -0.00013 -0.00018 -0.00015 0.00004 0.00003 0.00001 0.00004 0.00005 0.00001 0.00002 0.00008 -0.00002 -0.00003 -0.00002 -0.00001 -0.00004 -0.00005 0.00006 -0.00007 0.00011 0.00010 0.00001 -0.00011 -0.00004 0.00000 0.00002 0.00005 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00003 -0.00001 0.00003 -0.00006 0.00002 -0.00002 0.00000 0.00003 0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00002 0.00008 0.00010 -0.00008 -0.00002 0.00022 0.00000 -0.00021 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00003 0.00005 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00005 0.00000 0.00001 0.00001 -0.00005 -0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00005 0.00007 0.00002 0.00005 0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00008 -0.00008 0.00006 -0.00010 -0.00031 -0.00060 -0.00010 -0.00009 0.00033 -0.00002 -0.00011 0.00024 0.00029 0.00039 0.00000 0.00001 -0.00004 0.00001 -0.00002 -0.00004 -0.00012 0.00028 -0.00013 -0.00002 0.00003 0.00003 -0.00003 0.00020 0.00008 0.00004 0.00005 -0.00024 -0.00053 -0.00070 -0.00022 -0.00006 -0.00013 0.00024 0.00003 0.00015 -0.00013 -0.00031 -0.00020 0.00032 0.00008 0.00024 0.00030 -0.00009 -0.00018 -0.00037 0.00039 -0.00008 0.00015 0.00014 0.00012 -0.00019 -0.00006 -0.00015 0.00034 0.00009 0.00008 -0.00016 -0.00019 -0.00016 0.00019 0.00006 -0.00025 0.00004 -0.00034 0.00032 0.00069 -0.00041 -0.00029 0.00031 0.00038 0.00042 -0.00057 -0.00066 -0.00056 -0.00038 -0.00043 -0.00059 -0.00071 -0.00078 0.00113 0.00101 0.00094 0.00028 0.00015 0.00018 -0.00140 -0.00152 -0.00150 -0.00184 -0.00218 -0.00241 -0.00026 -0.00060 -0.00083 0.00036 0.00051 0.00015 0.00030 0.00045 0.00009 0.00064 0.00079 0.00043 0.00022 0.00045 0.00002 -0.00004 0.00019 -0.00024 0.00050 0.00073 0.00030 0.00247 0.00227 0.00266 0.00245 0.00275 0.00255 0.00306 0.00300 0.00315 0.00309 0.00336 0.00330 -0.00034 -0.00033 -0.00013 -0.00012 -0.00100 -0.00012 -0.00005 0.00004 -0.00067 -0.00010 -0.00008 -0.00057 -0.00061 -0.00051 0.00008 0.00011 0.00003 0.00015 0.00015 0.00004 0.00024 0.00021 0.00005 -0.00005 -0.00008 -0.00005 -0.00008 -0.00016 0.00010 -0.00001 0.00081 0.00064 0.00036 -0.00001 -0.00007 0.00010 0.00009 0.00036 -0.00018 -0.00029 0.00017 -0.00002 0.00017 -0.00017 0.00027 -0.00041 -0.00003 -0.00034 0.00042 -0.00006 0.00006 -0.00007 -0.00011 -0.00026 -0.00011 -0.00002 0.00028 0.00020 -0.00003 -0.00009 -0.00034 0.00021 0.00007 0.00016 -0.00035 -0.00034 0.00070 0.00038 -0.00024 -0.00014 0.00047 0.00018 -0.00064 -0.00037 -0.00013 -0.00016 -0.00004 -0.00022 -0.00018 0.00030 0.00051 0.00039 -0.00007 0.00017 -0.00057 -0.00102 -0.00079 -0.00068 -0.00056 -0.00015 0.00050 0.00062 0.00103 0.00317 0.00283 0.00279 0.00184 0.00150 0.00146 -0.00002 -0.00042 0.00000 0.00027 -0.00013 0.00029 0.00003 -0.00037 0.00005 0.00073 0.00074 0.00113 0.00070 0.00071 0.00110 0.00025 0.00026 0.00065 0.00116 0.00252 0.00165 0.00302 0.00174 0.00310 -0.00002 0.00019 -0.00031 -0.00009 -0.00031 -0.00009 0.00304 -0.00209 0.00166 -0.00347 -0.00131 -0.00072 -0.00015 -0.00005 -0.00034 -0.00012 -0.00019 -0.00033 -0.00032 -0.00012 0.00007 0.00012 -0.00002 0.00016 0.00013 0.00001 0.00012 0.00049 -0.00009 -0.00007 -0.00005 -0.00002 -0.00010 0.00003 0.00018 0.00003 0.00086 0.00041 -0.00016 -0.00070 -0.00029 0.00004 -0.00004 0.00060 -0.00015 -0.00014 0.00004 -0.00033 -0.00002 0.00015 0.00035 -0.00017 0.00028 -0.00043 0.00025 -0.00043 0.00045 -0.00016 0.00004 -0.00012 0.00001 -0.00021 0.00022 0.00004 0.00032 0.00000 -0.00025 0.00005 -0.00012 0.00000 -0.00016 -0.00028 0.00045 0.00041 -0.00058 0.00017 0.00116 -0.00023 -0.00093 -0.00006 0.00024 0.00026 -0.00061 -0.00088 -0.00074 -0.00008 0.00008 -0.00020 -0.00078 -0.00061 0.00056 -0.00002 0.00015 -0.00041 -0.00041 0.00003 -0.00090 -0.00091 -0.00047 0.00133 0.00065 0.00038 0.00158 0.00090 0.00063 0.00035 0.00009 0.00015 0.00057 0.00032 0.00038 0.00067 0.00042 0.00048 0.00096 0.00120 0.00115 0.00067 0.00090 0.00086 0.00075 0.00099 0.00095 0.00363 0.00479 0.00431 0.00547 0.00449 0.00565 0.00304 0.00320 0.00284 0.00300 0.00304 0.00320 0.00271 -0.00242 0.00153 -0.00360 3.42013 3.42685 2.78016 2.78438 2.63290 1.88343 2.36536 2.81119 2.81553 2.81695 2.90937 2.08971 2.10828 2.90489 2.10758 2.08635 2.88595 2.89732 2.08247 2.08341 2.09990 2.09973 2.08309 2.54689 2.07368 1.91391 1.91324 1.93863 1.98825 2.02910 1.90205 1.90539 1.95009 1.90908 1.90754 1.88937 1.89929 1.94609 1.91049 1.89618 1.91802 1.89371 2.00881 1.87321 1.87091 1.90421 1.92188 1.88027 1.94320 1.84357 1.91566 1.93614 1.90877 1.91566 1.93854 1.91605 1.84049 1.91449 1.93719 1.91591 2.19301 2.03185 2.05831 2.14247 1.94051 2.20009 1.97628 2.14225 2.16465 -1.01841 -3.12156 1.09756 1.02579 -1.09459 3.12576 0.02734 -3.09860 -1.01046 -3.09464 1.09928 2.94099 0.85681 -1.23246 1.01868 -1.07258 3.11510 -2.95327 1.23866 -0.85685 1.43643 -2.72361 -0.70776 -0.85179 1.27135 -2.99598 1.00817 3.05594 -1.11181 3.09006 -1.14536 0.97007 -1.12742 0.92034 3.03577 -1.02219 1.09909 -3.06387 1.09978 -3.06211 -0.94189 -3.11394 -0.99266 1.12757 -1.86038 1.27569 2.31653 -0.83059 0.25633 -2.89079 1.79680 -1.32851 -2.29901 0.85887 -0.21284 2.94504 3.11207 -0.03067 -0.02392 3.11653 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000302 0.000060 0.009348 0.002369 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.962330e-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 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 14 14 10 11 13 25 13 7 8 9 10 15 16 11 17 18 12 13 19 20 21 22 23 14 24 1.8105 1.8138 1.4713 1.4735 1.3935 0.9967 1.2518 1.4878 1.4901 1.4907 1.5395 1.1058 1.1157 1.5371 1.1152 1.104 1.5271 1.5329 1.102 1.1025 1.1112 1.1111 1.1024 1.3477 1.0972 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001 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 10 13 7 7 8 6 6 6 10 10 15 6 6 6 11 11 17 6 6 6 12 12 13 3 3 3 7 7 20 3 3 3 8 8 22 9 9 14 4 4 5 1 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 11 25 8 9 9 10 15 16 15 16 16 11 17 18 17 18 18 12 13 19 13 19 19 7 20 21 20 21 21 8 22 23 22 23 23 14 24 24 5 9 9 2 12 12 109.6571 109.5716 111.0517 113.9275 116.2987 108.9963 109.1687 111.734 109.3477 109.3025 108.261 108.8193 111.522 109.464 108.6345 109.8744 108.5115 115.0803 107.3517 107.1813 109.1278 110.0902 107.7404 111.3344 105.6358 109.7587 110.9447 109.3516 109.7571 111.0522 109.782 105.4671 109.6893 110.9999 109.7736 125.6593 116.4328 117.9068 122.7312 111.2163 126.0459 113.1662 122.7548 124.0787 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002 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 11 11 11 10 10 10 25 25 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 6 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 6 6 13 13 19 19 6 6 12 12 19 19 9 9 24 3 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 10 10 10 11 11 11 13 13 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 7 20 21 8 22 23 5 9 10 15 16 10 15 16 11 17 18 11 17 18 12 13 19 12 13 19 3 20 21 3 20 21 3 20 21 3 22 23 3 22 23 3 22 23 14 24 14 24 14 24 4 5 4 5 4 5 1 2 1 -58.3471 -178.8662 62.8709 58.8081 -62.6649 179.1351 1.5709 -177.5413 -57.8837 -177.265 63.0189 168.4739 49.0925 -70.6236 58.3893 -61.4306 178.4802 -169.1582 71.0219 -49.0673 82.225 -156.0885 -40.5731 -48.895 72.7915 -171.6931 57.7444 175.0874 -63.7111 177.0144 -65.6426 55.5589 -64.6352 52.7078 173.9094 -58.6223 62.9049 -175.6128 62.9748 -175.498 -54.0157 -178.4589 -56.9317 64.5507 -106.7994 72.8174 132.4805 -47.9027 14.4294 -165.9538 102.7749 -76.3015 -131.8858 49.0379 -12.369 168.5547 178.1535 -1.6183 -1.4582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 0 228.9964999999999 AuxInfo=1/0/N:7,8,10,11,12,9,14,13,1,2,6,4,5,3/E:(1,2)(3,4)(9,10)/CRV:5.3,7.3,8.3,13.1/rA:25ClClOOO1NCCCCCC3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s6;s3s7;s3s8;s9;s4s5s9;s1s2s12;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.839925 0.000000 6.514721 5.610339 0.000000 5.839075 4.852323 6.064406 0.000000 5.504654 5.452717 5.416873 2.241815 0.000000 4.933705 3.847436 2.842780 3.309683 3.058130 0.000000 5.008347 3.400438 2.449367 4.431682 4.524976 1.500109 0.000000 5.115585 4.783493 2.447784 4.236667 3.105339 1.499740 2.458357 0.000000 4.098318 3.138672 4.270506 2.364726 2.490707 1.491174 2.472207 2.501274 0.000000 6.353722 4.847698 1.441051 5.504739 5.412579 2.453853 1.538497 2.872530 3.798605 0.000000 6.437082 5.876247 1.442922 5.349632 4.325976 2.452138 2.873639 1.536762 3.815260 2.396039 0.000000 2.675124 2.696821 4.836034 3.415208 3.044310 2.541995 3.201499 2.960572 1.507605 4.595475 4.434532 0.000000 5.064422 4.499498 5.132213 1.370528 1.206665 2.418817 3.757902 3.033898 1.533646 4.827599 4.299812 2.467045 0.000000 1.705876 1.708457 5.371815 4.383917 4.352992 3.414727 3.535050 3.940670 2.504450 4.996197 5.283616 1.332322 3.671914 0.000000 5.271037 3.105277 3.406292 4.283558 4.914149 2.139023 1.110760 3.420501 2.663837 2.184716 3.868883 3.540520 3.943517 3.696241 0.000000 4.249157 2.893825 2.754818 5.054156 4.971421 2.185844 1.112303 2.759702 2.818077 2.183510 3.315588 2.994565 4.260471 2.998074 1.790847 0.000000 4.385996 4.511604 2.750636 4.876746 3.646032 2.186793 2.760694 1.111095 2.848054 3.312342 2.180600 2.724559 3.602492 3.495526 3.776917 2.596379 0.000000 5.445385 5.407412 3.409652 3.922770 2.315882 2.139517 3.422924 1.114998 2.708331 3.872319 2.186707 3.154566 2.647973 4.347803 4.258788 3.777989 1.793434 0.000000 4.388534 2.719574 4.795938 2.327231 3.322986 2.127949 2.597983 3.451421 1.132270 3.995463 4.580071 2.183985 2.162263 2.701775 2.293181 3.015169 3.816184 3.766437 0.000000 6.705733 5.076710 1.996506 6.449148 6.454123 3.433824 2.205164 3.829907 4.656224 1.104262 3.284654 5.300489 5.817325 5.464848 2.613352 2.482724 4.062686 4.883857 4.726058 0.000000 7.179235 5.506145 2.082923 5.366789 5.461369 2.750976 2.201482 3.314819 4.095626 1.104632 2.684061 5.163582 4.874726 5.701862 2.519105 3.112659 4.020052 4.124412 4.193478 1.814559 0.000000 7.255620 6.465846 2.084327 5.200041 4.334818 2.748725 3.314178 2.201414 4.111025 2.683946 1.104410 5.014067 4.328445 5.965175 4.119358 4.021716 3.110941 2.522316 4.775400 3.642420 2.497416 0.000000 6.839042 6.646401 1.997289 6.229375 4.902990 3.432862 3.831919 2.204329 4.680510 3.283621 1.104230 5.068921 5.082415 5.900108 4.881059 4.067516 2.480753 2.615484 5.541308 3.992506 3.641107 1.813938 0.000000 2.862453 3.703760 5.168622 3.749820 2.731431 3.075170 3.971554 3.004829 2.216478 5.204380 4.528466 1.098235 2.612741 2.115606 4.479110 3.758494 2.651130 2.892460 3.107124 5.973284 5.766807 5.137319 4.973903 0.000000 6.612066 5.813326 6.767349 0.996459 2.380317 4.113616 5.328113 4.866706 3.271115 6.294961 5.915955 4.227270 1.984582 5.254107 5.218458 5.984425 5.556121 4.364002 3.323500 7.281732 6.066188 5.653959 6.732890 4.378299 0.000000 0.6012762 0.3762455 0.2974480 -14.01506 -10.04900 -10.01728 -9.96805 -9.94069 -9.93917 -9.93484 -9.92955 -9.92360 -9.22125 -9.21566 -7.04677 -7.04132 -7.03299 -7.03231 -7.02731 -7.02672 -1.05036 -0.96307 -0.94849 -0.88884 -0.85742 -0.79702 -0.73780 -0.70524 -0.67293 -0.61566 -0.59795 -0.56797 -0.52681 -0.50388 -0.48847 -0.47221 -0.44918 -0.44227 -0.42716 -0.42353 -0.41540 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22.43663 22.48487 22.55521 22.59336 22.62126 22.65926 22.69013 31.52037 41.43980 41.52930 41.53463 217.62614 217.83859 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 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 -100.73974 -100.73427 -18.81857 -18.78140 -18.75579 -14.01506 -10.04900 -10.01728 -9.96805 -9.94069 -9.93917 -9.93484 -9.92955 -9.92360 -9.22125 -9.21566 -7.04677 -7.04132 -7.03299 -7.03231 -7.02731 -7.02672 -1.05036 -0.96307 -0.94849 -0.88884 -0.85742 -0.79702 -0.73780 -0.70524 -0.67293 -0.61566 -0.59795 -0.56797 -0.52681 -0.50388 -0.48847 -0.47221 -0.44918 -0.44227 -0.42716 -0.42353 -0.41540 -0.40690 -0.40151 -0.39348 -0.37670 -0.36463 -0.35992 -0.34699 -0.34359 -0.32370 -0.31992 -0.31184 -0.30395 -0.29186 -0.28701 -0.25856 -0.25198 -0.23457 -0.20569 -0.18733 -0.07203 -0.03743 -0.02000 0.01941 0.03571 0.05595 0.08731 0.09294 0.10038 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4.962678 2.748966 4.959278 3.768049 2.164095 2.747556 1.115212 2.917622 3.295076 2.168390 2.838854 3.722528 3.755582 3.764607 2.585894 0.000000 5.557407 5.667557 3.433009 3.930045 2.425555 2.129699 3.409507 1.104045 2.718317 3.867158 2.176121 3.160044 2.719164 4.437900 4.237093 3.771538 1.801233 0.000000 4.509385 2.742867 4.816631 2.399304 3.316082 2.099370 2.576367 3.436462 1.102043 3.970826 4.559781 2.168582 2.143341 2.705263 2.269159 3.015065 3.822196 3.748557 0.000000 7.132240 5.699956 2.062672 6.267783 6.516632 3.431045 2.190720 3.857452 4.665402 1.102532 3.335367 5.399373 5.792405 5.802553 2.559802 2.481204 4.079082 4.898267 4.669618 0.000000 7.473397 5.973756 2.122479 5.082534 5.476398 2.737453 2.176882 3.290144 4.055059 1.111243 2.680192 5.187788 4.782480 5.921028 2.474269 3.096144 3.986003 4.089061 4.120790 1.810731 0.000000 7.470285 6.854736 2.124599 4.949728 4.373134 2.731681 3.284917 2.179049 4.068949 2.679336 1.111142 5.019127 4.263205 6.130236 4.068331 4.003902 3.091685 2.493324 4.701848 3.667363 2.470340 0.000000 7.136061 7.171172 2.062200 6.096084 4.945701 3.430001 3.861232 2.189169 4.693988 3.333255 1.102377 5.136507 5.081192 6.162849 4.895063 4.114187 2.476928 2.558014 5.516179 4.113734 3.665024 1.810704 0.000000 2.894365 3.793488 5.154797 4.013524 2.729141 3.002259 3.943682 2.944631 2.242281 5.169736 4.469547 1.097249 2.737630 2.098717 4.463857 3.752533 2.627937 2.818548 3.121109 5.956033 5.692307 5.044343 4.897572 0.000000 6.797821 5.774960 6.641322 0.996734 2.407034 4.052219 5.238825 4.802325 3.288431 6.114902 5.742107 4.326159 1.966139 5.303295 5.114558 5.980143 5.592188 4.318853 3.387848 7.080017 5.761478 5.349850 6.527699 4.597560 0.000000 0.6103410 0.3298017 0.2797952 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= 172 172 173 173 173 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 6555 NPrTT= 32203 LenC2= 5889 LenP2D= 19194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.42D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1510.71653001346 -1510.06202066972 0.654509343738 -1510.82991407787 -0.767893408155 -1510.99505075685 -0.165136678975 -1511.00844828282 -0.013397525976 -1511.01061801598 -0.002169733160 -1511.01134704218 -0.000729026199 -1511.01146469839 -0.000117656209 -1511.01149865175 -0.000033953355 -1511.01150036083 -0.000001709082 -1511.01160627372 -0.000105912886 -1511.01160638496 -0.000000111243 -1511.01160653252 -0.000000147561 -1511.01160663878 -0.000000106264 -1511.01160664784 -0.000000009055 -1511.01160664889 -0.000000001055 -1511.01160664894 -0.000000000044 -1511.01160664897 -0.000000000037 -1511.01160665 18 1.506545135799e+03 -5.898549752330e+03 1.716073513591e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.84364605e-01 6.86592419e-01 -3.98650881e-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 25 17 17 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.039401864 -0.038122705 0.002061149 0.016567178 0.021417478 -0.046845301 0.008770490 -0.017736441 -0.003137367 -0.000181314 0.026809527 -0.013999007 -0.004208652 -0.030736318 0.063669547 -0.001321255 -0.009262326 -0.006329780 0.006066279 0.008299907 0.000060182 0.003007904 0.008253572 0.012401661 0.003899114 0.015521366 -0.003110674 -0.000197604 -0.003580572 -0.010276748 -0.003796669 -0.007950269 0.006285812 0.006549550 0.004518641 0.016630223 0.000583486 0.019273891 -0.054301182 0.006150004 0.005538268 0.024567037 0.000672222 -0.001374878 0.002987505 0.000580552 -0.001788054 0.002151942 0.000670168 -0.001404130 -0.003525924 0.003197519 -0.001830434 -0.005908922 0.000829666 -0.010832380 0.014405992 -0.001482832 0.006398424 -0.003760331 -0.000701601 0.006134614 -0.001782731 -0.001645754 0.004641450 0.004103084 -0.003164033 0.003936893 0.005445238 -0.001729654 -0.001952883 -0.003018940 0.000287099 -0.004172640 0.001227535 0.063669547 0.015580418 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1511.03162488816 -1511.03243716878 -0.000812280617 -1511.03238366266 0.000053506116 -1511.03244582789 -0.000062165225 -1511.03244709168 -0.000001263796 -1511.03269040502 -0.000243313338 -1511.03269039712 0.000000007895 -1511.03269034100 0.000000056119 -1511.03269068726 -0.000000346257 -1511.03269069674 -0.000000009483 -1511.03269069783 -0.000000001087 -1511.03269069795 -0.000000000118 -1511.03269069796 -0.000000000013 -1511.03269070 13 1.505769736622e+03 -5.838098355365e+03 1.686321310109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 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 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 -100.736847 -100.732257 -18.829652 -18.785985 -18.764032 -14.019065 -10.055830 -10.028587 -9.976052 -9.946344 -9.944968 -9.943737 -9.935069 -9.930004 -9.215615 -9.210985 -7.041745 -7.037326 -7.027423 -7.027213 -7.022720 -7.022478 -1.036230 -0.956149 -0.938295 -0.864578 -0.844496 -0.776975 -0.739075 -0.707953 -0.677420 -0.621116 -0.597375 -0.570613 -0.526792 -0.504953 -0.483975 -0.473832 -0.445940 -0.437357 -0.428068 -0.425804 -0.418817 -0.403599 -0.400442 -0.382253 -0.370299 -0.362840 -0.361966 -0.352761 -0.347835 -0.324797 -0.319295 -0.310425 -0.297951 -0.293665 -0.286002 -0.265676 -0.256458 -0.240282 -0.211012 -0.188483 -0.082657 -0.069097 -0.050213 -0.011908 0.026871 0.045563 0.084552 0.090592 0.094717 0.100190 0.106570 0.116477 0.126001 0.142345 0.143663 0.150491 0.157306 0.166954 0.177581 0.186670 0.196727 0.202275 0.208408 0.212775 0.232375 0.245596 0.254997 0.257009 0.270788 0.297974 0.303455 0.313177 0.320023 0.336072 0.342738 0.348905 0.361168 0.370068 0.374982 0.392630 0.400889 0.406739 0.431713 0.438693 0.448204 0.453176 0.477564 0.484369 0.503517 0.531485 0.569659 0.584037 0.600183 0.633269 0.645293 0.652819 0.665438 0.676937 0.697356 0.705911 0.714552 0.729711 0.752912 0.761353 0.783348 0.809941 0.813632 0.847532 0.866480 0.881741 0.908916 0.919934 0.934553 0.965331 0.986324 1.004047 1.015036 1.047127 1.058487 1.092609 1.108842 1.113030 1.123825 1.153032 1.173320 1.199911 1.247774 1.269434 1.323522 1.455696 1.498810 1.610630 1.690084 1.706387 5.846908 5.858101 5.861782 5.865467 5.889165 5.896098 8.685498 8.826520 22.301348 22.416172 22.475682 22.550806 22.585315 22.616307 22.647627 22.669692 31.508271 41.433196 41.517740 41.519231 217.571473 217.732529 137.016869 137.016899 29.115933 29.117030 29.118298 22.049229 15.956708 15.958109 15.957065 15.958450 15.958407 15.954875 15.957395 15.957028 21.398374 21.398377 20.478902 20.478637 20.498172 20.497962 20.498318 20.498218 2.511782 2.848269 2.377915 1.860661 2.401234 3.155898 1.833355 1.500528 1.944517 1.793119 1.533460 1.963992 1.653669 1.540518 1.613958 1.324151 1.614630 1.838637 1.402904 2.023060 1.255742 1.657601 1.778681 1.414549 1.718354 1.647994 1.391706 1.841830 1.782255 1.233029 1.513431 2.265393 2.436328 2.405184 2.553167 2.092044 2.241276 2.007365 2.228168 1.845257 2.184439 3.013797 1.991729 2.486582 1.622426 1.971153 1.251216 1.335372 1.426849 1.584435 1.591143 1.414520 2.148461 1.588161 1.465600 1.444337 1.489523 1.401280 1.605828 1.262970 1.502121 1.235289 1.577817 1.629242 1.740148 1.609982 1.842113 1.575784 1.706618 1.720687 1.907263 1.561120 2.123948 1.755159 1.579343 2.286887 2.066737 1.894916 1.914582 2.274698 1.761550 1.774840 2.322963 2.233041 1.939972 2.773559 2.279356 2.681709 2.112282 2.549134 2.371513 2.964466 2.524913 2.269705 2.751112 2.945659 2.772586 3.016263 2.828552 2.900374 2.838867 2.816658 2.772784 2.673932 2.857787 2.807768 2.694188 2.843143 2.907468 2.915583 2.907864 2.940904 2.833303 2.930397 2.910320 3.230571 2.946345 3.047962 2.994431 2.991250 3.094526 2.948877 2.720243 2.820379 2.728086 2.788948 2.917791 2.870824 2.967717 4.131426 2.934948 4.797220 5.183286 5.164936 16.513378 16.516690 16.518090 16.572506 16.588457 16.509910 34.805165 34.878790 57.396385 57.398944 57.402748 57.412251 57.382127 57.390996 57.392021 57.398186 80.071782 105.854436 105.846096 105.843227 561.802895 561.980548 1.505769736622D+03 PT1113.200S 2018-01-20T11:39:07.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl O O O N C C C C C C C C H H H H H H H H H H H 0.089850 0.077296 -0.233549 -0.405212 -0.208455 -0.095072 -0.353812 -0.368434 -0.247356 -0.325600 -0.330635 0.092598 0.157057 -0.529565 0.217249 0.216146 0.211453 0.260626 0.278537 0.215581 0.197754 0.198923 0.216262 0.288616 0.379740 0.00000 -14.01906 -10.05583 -10.02859 -9.97605 -9.94634 -9.94497 -9.94374 -9.93507 -9.93000 -9.21562 -9.21098 -7.04175 -7.03733 -7.02742 -7.02721 -7.02272 -7.02248 -1.03623 -0.95615 -0.93829 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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 H 1S 2S 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 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|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|25 H 1S|2S 0.74386 1.22398 0.97491 1.01027 1.09698 0.91602 1.79173 1.79171 1.80344 0.22829 0.22833 0.22695 0.78190 0.78109 0.93558 0.74397 0.74116 0.94483 0.74386 1.22398 0.97499 1.00996 1.09638 0.92213 1.80249 1.79862 1.78583 0.22727 0.22767 0.22853 0.92030 0.87016 0.70894 0.94472 0.86976 0.63379 1.13243 0.85934 0.95034 0.90183 1.28708 1.14279 0.97037 0.46123 0.36383 0.17566 1.13238 0.85935 0.95777 0.88510 1.25853 1.00910 1.17443 0.50183 0.22683 0.39261 1.13254 0.85915 0.97697 0.85524 1.01800 1.27844 1.07774 0.37117 0.44357 0.22595 1.15940 0.83091 0.82938 0.74880 0.97122 1.09401 0.94153 0.18458 0.26247 0.08009 1.17432 0.81419 0.73519 0.61309 0.87817 0.94048 0.81855 0.06780 0.20529 0.10394 1.17429 0.81419 0.73146 0.62981 0.90293 0.86545 0.87818 0.08771 0.13479 0.14612 1.17432 0.81400 0.73532 0.63277 0.81169 0.88297 0.92397 0.03438 0.09019 0.13287 1.17441 0.81415 0.74447 0.61357 0.89702 0.84602 0.84375 0.11178 0.13631 0.12992 1.17441 0.81414 0.74423 0.61810 0.86186 0.95207 0.77244 0.09044 0.20213 0.09217 1.17438 0.81416 0.75295 0.39789 0.83765 0.85279 0.91644 0.05459 0.13822 -0.06330 1.17470 0.81383 0.81231 0.24024 0.71004 0.81099 0.89313 0.17434 0.08759 0.09629 1.17461 0.81396 0.74031 0.84722 0.84012 0.80285 0.83537 0.17601 0.15705 0.06733 0.51338 0.26966 0.51006 0.27625 0.51117 0.27914 0.51043 0.23219 0.50921 0.22237 0.51521 0.26615 0.51182 0.29264 0.51179 0.29231 0.51514 0.26546 0.50333 0.21117 0.47148 0.14540 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl O O O N C C C C C C C C H H H H H H H H H H H 0.034998 0.010652 -0.244890 -0.397917 -0.238755 -0.102402 -0.351038 -0.364944 -0.232487 -0.311410 -0.321980 0.124240 0.186538 -0.454840 0.216959 0.213693 0.209691 0.257370 0.268424 0.218640 0.195540 0.195899 0.219399 0.285497 0.383124 0.00000 1.51083913e-01 7.48845068e-01 8.62736725e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3840 1.9034 0.2193 1.9541 -104.8270 -93.3353 -96.5570 3.4107 -2.1437 0.4548 -6.5872 4.9045 1.6827 3.4107 -2.1437 0.4548 74.6333 73.1018 106.3282 8.6233 34.1657 43.0144 55.0670 14.2669 67.4188 -2.2653 -2953.7697 -938.2289 -1461.9396 101.1419 -420.9100 3.8231 -76.4558 -381.0139 -194.7315 -684.6060 -694.2758 -363.9152 -65.3304 -138.4627 -17.7353 0 -1511.0326907 7.189E-9 9.487E-5 -4.8974326,3.6463689,1.2510637,2.5357766,-1.5938006,0.3381243 C01 [X(C8H11Cl2N1O3)] 0.1510839 0.7488451 0.0862737 @ 0.000193133 0.000232540 0.000074707 0.000037297 0.000080874 0.000129595 0.000061383 -0.000017171 -0.000006607 -0.000031967 -0.000219149 0.000088341 0.000035558 -0.000033899 -0.000051174 0.000038708 -0.000169600 -0.000041037 -0.000056879 0.000115969 0.000079796 -0.000057130 0.000210891 -0.000001445 0.000157628 -0.000069744 -0.000208900 0.000008510 -0.000004788 0.000058188 0.000010751 0.000009444 0.000002789 -0.000060985 0.000007142 -0.000071891 -0.000027774 0.000206094 0.000141029 -0.000144211 -0.000389466 -0.000181734 -0.000035825 0.000007786 -0.000033882 0.000005237 -0.000010785 -0.000006154 -0.000044748 -0.000030824 -0.000022239 -0.000032163 0.000005110 -0.000000958 -0.000014171 0.000013347 0.000034982 -0.000020160 0.000000316 0.000023949 0.000006433 -0.000022876 0.000008473 0.000005374 -0.000009320 0.000002040 -0.000009572 0.000013961 -0.000035865 -0.000038709 0.000052595 0.000088846 0.000014280 0.000021554 -0.000070850 228.9964999999999 AuxInfo=1/0/N:7,8,10,11,12,9,14,13,1,2,6,4,5,3/E:(1,2)(3,4)(9,10)/CRV:5.3,7.3,8.3,13.1/rA:25ClClOOO1NCCCCCC3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s6;s3s7;s3s8;s9;s4s5s9;s1s2s12;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000243731 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H11Cl2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.9964999999999 0 1 AuxInfo=1/0/N:7,8,10,11,12,9,14,13,1,2,6,4,5,3/E:(1,2)(3,4)(9,10)/CRV:5.3,7.3,8.3,13.1/rA:25ClClOOO1NCCCCCC3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s6;s3s7;s3s8;s9;s4s5s9;s1s2s12;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20625.inp" -scrdir="/scratch/" chk=000243731-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000243731 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 35 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 1 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 (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| 0.000371 0.000114 0.054875 0.017891 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.405040e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1134.9745524720 178 404 178 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.9964999999999 AuxInfo=1/0/N:7,8,10,11,12,9,14,13,1,2,6,4,5,3/E:(1,2)(3,4)(9,10)/CRV:5.3,7.3,8.3,13.1/rA:25ClClOOO1NCCCCCC3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s6;s3s7;s3s8;s9;s4s5s9;s1s2s12;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.025184 0.000000 6.907776 6.242063 0.000000 6.087179 4.853738 5.981393 0.000000 5.438630 5.403439 5.541717 2.322712 0.000000 5.106229 4.159860 2.889324 3.269370 3.119839 0.000000 5.338241 3.936602 2.486546 4.357837 4.575454 1.487793 0.000000 5.333680 5.173656 2.482132 4.219658 3.199268 1.490083 2.454907 0.000000 4.241155 3.265033 4.342270 2.416123 2.484995 1.490729 2.496972 2.531981 0.000000 6.718996 5.427498 1.471272 5.348366 5.481444 2.464718 1.539531 2.876093 3.819585 0.000000 6.718377 6.364353 1.473457 5.228857 4.414562 2.461869 2.877374 1.537119 3.837425 2.407116 0.000000 2.781173 2.801019 4.966507 3.565274 2.977244 2.546433 3.281648 3.016327 1.527112 4.681549 4.502165 0.000000 5.152187 4.481360 5.190669 1.393451 1.251794 2.436232 3.760005 3.093701 1.532937 4.816923 4.319302 2.493217 0.000000 1.810547 1.813792 5.721261 4.486444 4.241582 3.542308 3.813556 4.132333 2.558929 5.298865 5.528842 1.347737 3.655623 0.000000 5.584589 3.578205 3.432424 4.177713 4.934612 2.125233 1.105765 3.408802 2.667035 2.172753 3.859896 3.600582 3.908004 3.932478 0.000000 4.655865 3.556639 2.778779 5.072721 5.038184 2.165068 1.115661 2.763167 2.876004 2.179536 3.323079 3.121329 4.310788 3.367271 1.800150 0.000000 4.663188 4.962679 2.748966 4.959278 3.768050 2.164095 2.747556 1.115212 2.917622 3.295076 2.168391 2.838854 3.722528 3.755582 3.764607 2.585893 0.000000 5.557406 5.667557 3.433009 3.930045 2.425555 2.129698 3.409507 1.104044 2.718317 3.867158 2.176121 3.160044 2.719164 4.437900 4.237092 3.771537 1.801233 0.000000 4.509385 2.742867 4.816632 2.399304 3.316082 2.099370 2.576367 3.436462 1.102043 3.970826 4.559782 2.168582 2.143340 2.705263 2.269159 3.015065 3.822197 3.748557 0.000000 7.132240 5.699956 2.062671 6.267783 6.516633 3.431045 2.190719 3.857452 4.665402 1.102532 3.335367 5.399373 5.792405 5.802553 2.559802 2.481204 4.079082 4.898267 4.669618 0.000000 7.473397 5.973756 2.122480 5.082535 5.476398 2.737454 2.176882 3.290144 4.055060 1.111244 2.680193 5.187788 4.782480 5.921028 2.474269 3.096145 3.986004 4.089060 4.120790 1.810731 0.000000 7.470285 6.854737 2.124599 4.949729 4.373134 2.731681 3.284917 2.179050 4.068950 2.679337 1.111142 5.019128 4.263206 6.130236 4.068331 4.003902 3.091685 2.493323 4.701849 3.667363 2.470340 0.000000 7.136060 7.171172 2.062200 6.096084 4.945700 3.430001 3.861232 2.189169 4.693988 3.333255 1.102376 5.136507 5.081192 6.162849 4.895063 4.114186 2.476928 2.558013 5.516179 4.113734 3.665024 1.810703 0.000000 2.894364 3.793488 5.154797 4.013525 2.729142 3.002259 3.943682 2.944631 2.242281 5.169736 4.469548 1.097249 2.737631 2.098717 4.463858 3.752533 2.627937 2.818549 3.121109 5.956033 5.692308 5.044344 4.897572 0.000000 6.797821 5.774961 6.641323 0.996734 2.407034 4.052220 5.238826 4.802325 3.288431 6.114902 5.742108 4.326160 1.966140 5.303295 5.114559 5.980144 5.592188 4.318853 3.387848 7.080018 5.761478 5.349850 6.527699 4.597561 0.000000 C8H11Cl2NO3 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 0 228.9964999999999 AuxInfo=1/0/N:7,8,10,11,12,9,14,13,1,2,6,4,5,3/E:(1,2)(3,4)(9,10)/CRV:5.3,7.3,8.3,13.1/rA:25ClClOOO1NCCCCCC3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s6;s3s7;s3s8;s9;s4s5s9;s1s2s12;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.6103409 0.3298017 0.2797952 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= 6555 NPrTT= 32203 LenC2= 5889 LenP2D= 19194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.42D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 171 171 172 172 172 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1510.74684064788 -1509.96193556803 0.784905079850 -1510.60944611779 -0.647510549752 -1510.97639485291 -0.366948735122 -1510.99694739372 -0.020552540816 -1511.02538765863 -0.028440264909 -1511.03171753204 -0.006329873405 -1511.03249920798 -0.000781675938 -1511.03259652759 -0.000097319615 -1511.03260118619 -0.000004658597 -1511.03260364139 -0.000002455200 -1511.03256002689 0.000043614495 -1511.03256043175 -0.000000404860 -1511.03256031587 0.000000115878 -1511.03256049546 -0.000000179587 -1511.03256051389 -0.000000018425 -1511.03256051511 -0.000000001224 -1511.03256051518 -0.000000000070 -1511.03256051522 -0.000000000041 -1511.03256052 19 1.505770224201e+03 -5.838098643254e+03 1.686321306066e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781475. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.22D-15 1.28D-09 XBig12= 1.94D+02 6.44D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.22D-15 1.28D-09 XBig12= 7.34D+01 2.56D+00. 75 vectors produced by pass 2 Test12= 9.22D-15 1.28D-09 XBig12= 4.29D-01 1.14D-01. 75 vectors produced by pass 3 Test12= 9.22D-15 1.28D-09 XBig12= 5.66D-04 3.43D-03. 56 vectors produced by pass 4 Test12= 9.22D-15 1.28D-09 XBig12= 1.56D-07 2.95D-05. 5 vectors produced by pass 5 Test12= 9.22D-15 1.28D-09 XBig12= 1.01D-11 2.99D-07. 2 vectors produced by pass 6 Test12= 9.22D-15 1.28D-09 XBig12= 1.84D-15 5.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 363 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.788 -11.770 110.194 -2.140 -4.452 118.913 214.220 -35.166 176.942 0.443 -14.779 236.471 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1207.600S 2018-01-20T11:44:24.000+01:00 -100.73684 -100.73226 -18.82965 -18.78598 -18.76402 -14.01907 -10.05583 -10.02859 -9.97605 -9.94633 -9.94495 -9.94374 -9.93506 -9.92999 -9.21561 -9.21099 -7.04174 -7.03733 -7.02742 -7.02721 -7.02272 -7.02248 -1.03623 -0.95615 -0.93828 -0.86458 -0.84450 -0.77698 -0.73907 -0.70796 -0.67742 -0.62111 -0.59737 -0.57061 -0.52679 -0.50495 -0.48397 -0.47381 -0.44594 -0.43736 -0.42807 -0.42580 -0.41881 -0.40359 -0.40044 -0.38225 -0.37030 -0.36284 -0.36197 -0.35276 -0.34784 -0.32480 -0.31929 -0.31042 -0.29795 -0.29366 -0.28600 -0.26567 -0.25646 -0.24028 -0.21102 -0.18850 -0.08266 -0.06910 -0.05021 -0.01191 0.02688 0.04559 0.08456 0.09058 0.09472 0.10019 0.10657 0.11648 0.12599 0.14235 0.14367 0.15049 0.15732 0.16696 0.17760 0.18665 0.19673 0.20228 0.20841 0.21278 0.23239 0.24561 0.25500 0.25694 0.27079 0.29798 0.30346 0.31318 0.32003 0.33608 0.34274 0.34891 0.36115 0.37005 0.37499 0.39262 0.40092 0.40675 0.43172 0.43871 0.44821 0.45320 0.47758 0.48440 0.50355 0.53150 0.56968 0.58405 0.60022 0.63328 0.64530 0.65282 0.66546 0.67695 0.69735 0.70595 0.71456 0.72972 0.75291 0.76137 0.78334 0.80994 0.81361 0.84757 0.86653 0.88178 0.90895 0.91994 0.93455 0.96533 0.98635 1.00404 1.01503 1.04716 1.05850 1.09261 1.10882 1.11302 1.12382 1.15303 1.17332 1.19989 1.24777 1.26944 1.32349 1.45567 1.49880 1.61064 1.69007 1.70638 5.84691 5.85810 5.86179 5.86547 5.88916 5.89612 8.68549 8.82652 22.30135 22.41618 22.47569 22.55082 22.58532 22.61632 22.64764 22.66970 31.50826 41.43321 41.51775 41.51924 217.57147 217.73253 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl O O O N C C C C C C C C H H H H H H H H H H H 0.035058 0.010621 -0.244954 -0.397893 -0.238742 -0.102303 -0.351358 -0.364553 -0.232428 -0.311077 -0.322118 0.124395 0.186473 -0.454914 0.216989 0.213679 0.209588 0.257290 0.268349 0.218591 0.195453 0.195889 0.219426 0.285423 0.383115 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 Cl Cl O O O N C C C C C C C C 0.035058 0.010621 -0.244954 -0.014778 -0.238742 -0.102303 0.079310 0.102325 0.035921 0.102967 0.093197 0.409818 0.186473 -0.454914 0.00000 -2.13730237e-01 5.48710129e-01 4.94056527e-01 1.37788393e+02 -1.17702338e+01 1.10193817e+02 -2.14026123e+00 -4.45237759e+00 1.18913056e+02 -22.2735 -7.5427 0.0016 0.0021 0.0022 1.7032 27.8821 38.3823 49.9688 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.9840 37.8636 49.9621 56.9052 89.1049 106.5142 160.2292 179.3100 239.2161 247.0878 269.5606 313.4447 316.5836 348.4766 394.0470 417.0788 455.7903 460.1393 514.9435 545.3198 592.6052 624.7401 663.7143 700.5439 762.3013 788.2457 805.4119 842.0923 856.6298 893.6873 945.4932 990.3255 1021.6277 1033.6883 1054.1246 1073.5129 1080.8532 1084.0738 1122.1800 1140.7821 1191.2071 1216.0776 1230.3206 1260.8905 1274.1134 1297.1735 1321.9043 1339.2454 1344.7388 1364.8570 1370.5412 1377.0925 1443.8311 1450.2273 1452.5606 1465.5693 1630.6002 1651.6078 2904.2699 2908.6032 2957.4145 2961.9589 3039.5914 3059.0227 3070.9001 3082.6859 3086.3067 3137.5549 3500.9759 9.7526 4.8962 10.5932 4.6301 7.7431 9.0877 4.8793 6.4358 3.4338 3.3160 3.8788 10.4113 4.4836 4.4322 2.2901 5.3953 4.7024 2.9458 3.9903 4.0504 2.2419 1.7383 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