Gaussian 09 GINC-KIMIK2027 CBGUSER 000250352 EM64L-G09RevD.01 10-Feb-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 289.1459095999998 0 1 AuxInfo=1/0/N:20,21,18,14,13,17,11,19,12,16,9,10,15,1,2,3,8,7,5,6,4/E:(14,15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:30FFFOO1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;;s4s9;s9;s7s11;s10;s12s13;s1s2s3s9;s4;s16;s16;s8s17;s18;s19s20;s11;s13;s14;s17;s18;s20;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25457.inp" -scrdir="/scratch/" chk=000250352.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 000250352 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 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 5 6 7 8 8 8 9 9 9 10 11 11 12 13 13 14 16 16 17 17 18 18 19 20 20 21 15 15 15 10 16 7 7 12 19 29 30 10 11 15 13 12 22 14 14 23 24 17 18 19 25 20 26 21 21 27 28 1.3436 1.344 1.3394 1.3624 1.4205 1.2204 1.2195 1.471 1.4009 1.0082 1.0082 1.4193 1.3959 1.4957 1.4087 1.4038 1.1009 1.4118 1.3854 1.0924 1.0986 1.3924 1.3922 1.4128 1.0848 1.4031 1.0866 1.4193 1.3906 1.0922 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 10 5 5 6 19 19 29 10 10 11 4 4 9 9 9 12 7 7 11 10 10 14 12 12 13 1 1 1 2 2 3 4 4 17 16 16 19 16 16 20 8 8 17 18 18 21 19 19 20 4 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 6 12 12 29 30 30 11 15 15 9 13 13 12 22 22 11 14 14 14 23 23 13 24 24 2 3 9 3 9 9 17 18 18 19 25 25 20 26 26 17 21 21 21 27 27 20 28 28 120.2422 125.0145 117.4027 117.5827 118.322 118.276 113.875 118.7254 120.8405 120.4341 113.572 124.8941 121.5047 119.6627 120.9444 119.3927 119.5249 119.3059 121.169 119.1566 120.3467 120.4926 119.7803 119.2582 120.9614 103.895 104.2038 114.0895 104.1939 113.9352 115.2353 120.3532 114.8742 124.5355 117.0979 121.2064 121.6882 117.124 121.0364 121.8325 119.8302 120.0428 120.0319 121.1417 119.1131 119.7451 120.067 119.9777 119.9537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 16 16 10 10 5 5 6 6 29 29 30 30 11 11 15 15 10 10 15 15 10 10 10 11 11 11 4 4 9 9 9 9 22 22 7 7 11 11 10 10 23 23 4 4 18 18 4 4 17 17 16 16 25 25 16 16 26 26 8 8 17 17 18 18 27 27 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 16 16 12 12 12 12 19 19 19 19 10 10 10 10 11 11 11 11 15 15 15 15 15 15 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 9 13 17 18 11 14 11 14 17 21 17 21 4 13 4 13 12 22 12 22 1 2 3 1 2 3 14 23 14 23 7 14 7 14 13 24 13 24 12 24 12 24 19 25 19 25 20 26 20 26 8 21 8 21 21 27 21 27 20 28 20 28 19 28 19 28 171.806 -10.1407 -59.4493 125.8957 -179.691 0.4358 0.2245 -179.6486 -19.6403 163.9043 -163.9297 19.615 178.2775 0.1502 -1.7767 -179.9041 0.0878 179.961 -179.8582 0.015 121.8444 -119.0606 1.3228 -58.2107 60.8843 -178.7323 -178.0297 1.244 -0.1225 179.1513 179.7743 -0.355 -0.1009 179.7698 -179.7449 0.3513 0.3841 -179.5197 -0.1421 179.76 -179.4148 0.4873 -174.2425 4.7764 -0.1308 178.888 174.1144 -4.9314 -0.2857 -179.3315 -176.0848 0.3709 4.9014 -178.6429 0.4701 -179.6726 179.5078 -0.635 176.2534 -3.2884 -0.1947 -179.7365 -0.2416 179.3003 179.902 -0.5561 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 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 30 30 30 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= 10440 NPrTT= 55083 LenC2= 8865 LenP2D= 28834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.82D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00554 0.00754 0.00801 0.01587 0.01642 0.01678 0.01858 0.01883 0.01918 0.02014 0.02024 0.02041 0.02060 0.02077 0.02109 0.02116 0.02125 0.02151 0.02169 0.02183 0.02266 0.02404 0.02621 0.09993 0.10777 0.11412 0.15565 0.15902 0.15971 0.15993 0.15997 0.16000 0.16012 0.16031 0.16063 0.20542 0.22012 0.22336 0.22675 0.23526 0.23813 0.24507 0.24615 0.24939 0.24994 0.25023 0.25065 0.25456 0.25782 0.28467 0.30141 0.32623 0.33605 0.33830 0.33999 0.34568 0.34823 0.35155 0.35228 0.35379 0.38174 0.40391 0.41190 0.41510 0.42626 0.43550 0.44414 0.44613 0.44846 0.45309 0.46136 0.46278 0.46899 0.47089 0.47940 0.48286 0.51381 0.52898 0.55848 0.58421 0.60612 0.82793 0.95406 RFO step: Lambda=-6.08487231D-08. 1 2 0.00112305 0.00000039 0.00000023 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.67646 2.67803 2.67541 2.61862 2.71602 2.44367 2.44163 2.78983 2.62981 1.91955 1.91942 2.70080 2.65454 2.84639 2.68139 2.66330 2.06460 2.66975 2.65070 2.06467 2.06555 2.64978 2.66492 2.69428 2.06840 2.67337 2.06599 2.69826 2.66068 2.06984 2.07132 2.11395 2.16636 2.05592 2.06091 2.11311 2.10767 2.06194 2.08956 2.09932 2.09431 2.02490 2.16108 2.09658 2.08155 2.11441 2.08722 2.07798 2.08209 2.12311 2.09414 2.08563 2.10336 2.08141 2.08181 2.11996 1.85032 1.85122 1.94955 1.85778 1.97302 1.97271 2.02320 2.10449 2.15179 2.07738 2.08488 2.12084 2.04383 2.11521 2.12372 2.10260 2.10843 2.07216 2.11983 2.08098 2.08231 2.10128 2.08780 2.09405 -2.95958 0.22025 -2.15437 1.07662 3.13890 -0.00707 -0.00366 3.13355 -0.02103 3.12069 -3.12908 0.01264 -3.10849 -0.00363 0.03326 3.13813 0.00094 -3.13840 -3.14082 0.00303 3.12712 -1.07088 1.04100 -0.01431 2.07087 -2.10043 3.10270 -0.02868 0.00084 -3.13055 -3.14148 0.00460 -0.00211 -3.13921 3.13871 -0.00712 -0.00738 3.12998 0.00456 -3.13270 3.13584 -0.00142 -3.05891 0.06869 -0.00940 3.11820 3.05934 -0.05155 0.01396 -3.09693 3.13844 -0.00328 0.01113 -3.13058 -0.00598 -3.13552 3.10476 -0.02479 -3.13090 -0.00115 0.01081 3.14057 -0.00615 -3.13586 3.12338 -0.00633 -0.00004 -0.00008 0.00007 0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00007 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00008 0.00006 -0.00004 -0.00012 -0.00007 -0.00006 0.00002 -0.00009 0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00001 0.00005 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00001 0.00004 0.00005 0.00002 0.00000 0.00001 0.00004 0.00001 0.00001 0.00002 0.00015 0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00003 0.00002 -0.00003 0.00001 -0.00010 0.00013 -0.00002 0.00003 0.00000 -0.00003 0.00003 0.00004 -0.00007 -0.00001 0.00003 -0.00002 0.00004 -0.00003 -0.00001 -0.00003 0.00008 0.00004 0.00005 0.00013 -0.00026 -0.00004 0.00010 -0.00006 0.00008 0.00000 -0.00007 0.00001 -0.00002 0.00001 0.00001 0.00006 -0.00007 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00068 -0.00078 0.00045 0.00044 0.00003 0.00001 0.00000 -0.00002 0.00029 0.00034 -0.00025 -0.00020 -0.00008 0.00002 0.00002 0.00012 -0.00009 -0.00003 -0.00019 -0.00013 -0.00007 0.00002 -0.00002 0.00003 0.00012 0.00008 0.00014 0.00020 0.00004 0.00009 0.00008 0.00010 0.00002 0.00004 -0.00003 0.00000 -0.00005 -0.00002 -0.00002 -0.00005 -0.00008 -0.00010 0.00001 0.00003 0.00003 0.00004 0.00001 0.00009 0.00000 0.00008 0.00001 -0.00005 -0.00001 -0.00006 0.00000 -0.00002 -0.00008 -0.00010 -0.00001 -0.00001 0.00005 0.00005 -0.00002 -0.00002 0.00000 0.00000 -0.00004 -0.00012 0.00012 0.00000 0.00000 0.00002 0.00004 -0.00009 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00007 0.00002 -0.00002 0.00002 0.00002 -0.00004 0.00000 0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00015 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00003 0.00003 0.00004 -0.00006 0.00002 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00010 0.00000 -0.00001 0.00011 -0.00004 -0.00009 0.00009 -0.00001 0.00004 -0.00005 0.00001 -0.00003 0.00006 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00010 0.00022 -0.00126 -0.00108 -0.00012 -0.00011 -0.00004 -0.00004 0.00030 -0.00007 0.00009 -0.00029 0.00002 -0.00010 0.00010 -0.00002 0.00019 -0.00010 0.00011 -0.00018 0.00000 0.00011 0.00016 0.00008 0.00019 0.00024 -0.00013 -0.00002 0.00000 0.00010 -0.00018 -0.00019 0.00011 0.00010 0.00008 0.00003 0.00009 0.00004 0.00001 0.00006 -0.00010 -0.00005 0.00005 0.00005 -0.00013 -0.00012 -0.00018 -0.00007 0.00001 0.00012 -0.00021 0.00015 -0.00022 0.00014 0.00008 0.00005 -0.00003 -0.00006 0.00030 0.00022 -0.00007 -0.00015 -0.00005 0.00003 -0.00002 0.00006 -0.00013 -0.00020 0.00018 -0.00004 -0.00012 -0.00005 -0.00002 -0.00007 -0.00012 0.00001 0.00001 -0.00001 -0.00005 0.00011 0.00001 0.00003 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00003 0.00001 0.00003 0.00001 0.00001 0.00004 -0.00002 0.00001 0.00002 0.00030 0.00005 -0.00002 -0.00002 0.00003 0.00005 -0.00006 0.00005 0.00000 -0.00005 -0.00009 0.00015 -0.00006 0.00004 0.00000 -0.00004 0.00004 0.00005 -0.00009 0.00001 0.00003 -0.00004 0.00005 -0.00002 -0.00003 0.00000 -0.00002 0.00005 0.00004 0.00024 -0.00030 -0.00013 0.00019 -0.00007 0.00012 -0.00006 -0.00006 -0.00002 0.00004 -0.00003 0.00004 0.00006 -0.00010 0.00005 -0.00002 -0.00003 0.00002 -0.00003 0.00000 -0.00058 -0.00056 -0.00081 -0.00065 -0.00009 -0.00010 -0.00004 -0.00006 0.00059 0.00028 -0.00017 -0.00048 -0.00007 -0.00008 0.00012 0.00011 0.00010 -0.00013 -0.00008 -0.00031 -0.00007 0.00013 0.00013 0.00011 0.00031 0.00032 0.00002 0.00018 0.00003 0.00019 -0.00010 -0.00009 0.00013 0.00014 0.00005 0.00003 0.00004 0.00002 -0.00002 0.00001 -0.00018 -0.00015 0.00006 0.00008 -0.00010 -0.00007 -0.00017 0.00001 0.00001 0.00019 -0.00020 0.00010 -0.00023 0.00008 0.00008 0.00002 -0.00011 -0.00016 0.00029 0.00021 -0.00002 -0.00010 -0.00007 0.00001 -0.00002 0.00006 2.67633 2.67783 2.67559 2.61858 2.71590 2.44362 2.44161 2.78977 2.62970 1.91956 1.91944 2.70079 2.65449 2.84651 2.68141 2.66333 2.06462 2.66976 2.65069 2.06467 2.06556 2.64980 2.66495 2.69429 2.06843 2.67337 2.06600 2.69830 2.66066 2.06984 2.07134 2.11425 2.16641 2.05589 2.06089 2.11314 2.10772 2.06187 2.08961 2.09932 2.09426 2.02481 2.16123 2.09652 2.08158 2.11442 2.08718 2.07802 2.08214 2.12302 2.09416 2.08566 2.10332 2.08146 2.08179 2.11993 1.85032 1.85120 1.94959 1.85782 1.97325 1.97241 2.02307 2.10468 2.15171 2.07750 2.08482 2.12078 2.04382 2.11525 2.12369 2.10264 2.10849 2.07206 2.11988 2.08096 2.08229 2.10130 2.08778 2.09405 -2.96016 0.21969 -2.15518 1.07598 3.13881 -0.00717 -0.00371 3.13349 -0.02044 3.12097 -3.12924 0.01216 -3.10856 -0.00370 0.03338 3.13823 0.00104 -3.13853 -3.14090 0.00272 3.12705 -1.07076 1.04113 -0.01419 2.07118 -2.10011 3.10272 -0.02851 0.00087 -3.13036 -3.14158 0.00451 -0.00198 -3.13907 3.13876 -0.00709 -0.00734 3.12999 0.00454 -3.13269 3.13566 -0.00157 -3.05885 0.06877 -0.00950 3.11813 3.05917 -0.05154 0.01397 -3.09674 3.13823 -0.00317 0.01091 -3.13050 -0.00590 -3.13549 3.10465 -0.02495 -3.13062 -0.00094 0.01079 3.14047 -0.00622 -3.13585 3.12337 -0.00627 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000015 0.004056 0.001123 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.308228e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 5 6 7 8 8 8 9 9 9 10 11 11 12 13 13 14 16 16 17 17 18 18 19 20 20 21 15 15 15 10 16 7 7 12 19 29 30 10 11 15 13 12 22 14 14 23 24 17 18 19 25 20 26 21 21 27 28 1.4163 1.4172 1.4158 1.3857 1.4373 1.2931 1.2921 1.4763 1.3916 1.0158 1.0157 1.4292 1.4047 1.5062 1.4189 1.4094 1.0925 1.4128 1.4027 1.0926 1.093 1.4022 1.4102 1.4258 1.0946 1.4147 1.0933 1.4279 1.408 1.0953 1.0961 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 10 5 5 6 19 19 29 10 10 11 4 4 9 9 9 12 7 7 11 10 10 14 12 12 13 1 1 1 2 2 3 4 4 17 16 16 19 16 16 20 8 8 17 18 18 21 19 19 20 4 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 6 12 12 29 30 30 11 15 15 9 13 13 12 22 22 11 14 14 14 23 23 13 24 24 2 3 9 3 9 9 17 18 18 19 25 25 20 26 26 17 21 21 21 27 27 20 28 28 121.1204 124.1234 117.7953 118.0813 121.0722 120.7606 118.1403 119.7229 120.282 119.9951 116.0181 123.8208 120.1249 119.2639 121.1469 119.589 119.0593 119.2948 121.6453 119.9856 119.4979 120.5139 119.256 119.2788 121.4647 106.0156 106.0669 111.701 106.4431 113.0456 113.0278 115.9209 120.5786 123.2883 119.025 119.4547 121.5153 117.1029 121.1928 121.6802 120.4698 120.804 118.7262 121.4574 119.2313 119.3078 120.3944 119.6222 119.98 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 16 16 10 10 5 5 6 6 29 29 30 30 11 11 15 15 10 10 15 15 10 10 10 11 11 11 4 4 9 9 9 9 22 22 7 7 11 11 10 10 23 23 4 4 18 18 4 4 17 17 16 16 25 25 16 16 26 26 8 8 17 17 18 18 27 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 10 10 16 16 12 12 12 12 19 19 19 19 10 10 10 10 11 11 11 11 15 15 15 15 15 15 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 9 13 17 18 11 14 11 14 17 21 17 21 4 13 4 13 12 22 12 22 1 2 3 1 2 3 14 23 14 23 7 14 7 14 13 24 13 24 12 24 12 24 19 25 19 25 20 26 20 26 8 21 8 21 21 27 21 27 20 28 20 28 19 28 19 -169.5715 12.6193 -123.4366 61.6859 179.846 -0.4049 -0.2099 179.5393 -1.2048 178.8024 -179.2828 0.7244 -178.1035 -0.2079 1.9059 179.8015 0.0539 -179.817 -179.9555 0.1736 179.1708 -61.3571 59.6449 -0.8198 118.6524 -120.3457 177.7716 -1.6435 0.048 -179.3672 -179.9936 0.2634 -0.1206 -179.8636 179.8347 -0.408 -0.4229 179.3344 0.2611 -179.4907 179.6702 -0.0816 -175.2625 3.9359 -0.5386 178.6598 175.2874 -2.9536 0.8 -177.441 179.8192 -0.1879 0.6379 -179.3691 -0.3424 -179.6519 177.8894 -1.4201 -179.3876 -0.0658 0.6194 179.9413 -0.3522 -179.6716 178.9567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.1459095999998 AuxInfo=1/0/N:20,21,18,14,13,17,11,19,12,16,9,10,15,1,2,3,8,7,5,6,4/E:(14,15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:30FFFOO1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;;s4s9;s9;s7s11;s10;s12s13;s1s2s3s9;s4;s16;s16;s8s17;s18;s19s20;s11;s13;s14;s17;s18;s20;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.116348 0.000000 2.117230 2.117352 0.000000 3.710251 3.699545 2.291593 0.000000 6.447980 6.457915 7.118598 6.275824 0.000000 5.217444 5.245510 6.350114 6.241198 2.164415 0.000000 5.324949 5.341564 6.135450 5.601146 1.220430 1.219532 0.000000 8.493268 7.790670 6.792241 4.873184 8.594895 9.480896 8.501587 0.000000 2.383920 2.382119 2.395729 2.327489 4.722917 4.125891 3.763585 6.638338 0.000000 3.499924 3.480398 2.794519 1.362427 4.922181 4.932510 4.243861 5.372776 1.419303 0.000000 2.994512 3.011762 3.677892 3.613483 3.568693 2.731066 2.483866 7.497925 1.395940 2.422294 0.000000 4.318165 4.327431 4.815967 4.130558 2.303407 2.304838 1.470974 7.294607 2.420507 2.772911 1.403787 0.000000 4.700998 4.686259 4.203139 2.456946 4.112100 4.723075 3.758673 5.104317 2.467501 1.408719 2.826458 2.419782 0.000000 5.025477 5.023118 5.031889 3.689421 2.727727 3.574976 2.487976 6.182357 2.825351 2.409427 2.452625 1.411820 1.385362 0.000000 1.343637 1.343972 1.339442 2.731427 6.059964 5.084722 4.993567 7.309758 1.495711 2.535379 2.510191 3.796077 3.836153 4.320995 0.000000 5.103703 5.011683 3.523488 1.420484 6.991723 7.307391 6.512667 3.680745 3.654688 2.413180 4.827362 5.066215 2.892297 4.273607 4.134719 0.000000 6.078349 5.570891 4.448490 2.440370 7.072290 7.603829 6.729106 2.434632 4.312706 3.047790 5.323545 5.362467 3.144883 4.428086 4.938944 1.392374 0.000000 5.642816 5.926390 4.109833 2.370622 7.972653 8.303590 7.515168 4.226625 4.613959 3.460132 5.816356 6.081415 3.911816 5.270721 4.914820 1.392247 2.464757 0.000000 7.394398 6.927580 5.679785 3.706094 8.177898 8.899800 7.959281 1.400884 5.704254 4.398289 6.700470 6.637900 4.324332 5.571876 6.293639 2.393069 1.412789 2.827378 0.000000 7.034740 7.201983 5.410167 3.651792 8.955988 9.491965 8.621756 3.710625 5.924026 4.682748 7.086320 7.219130 4.899854 6.251286 6.264373 2.384973 2.823125 1.403055 2.434264 0.000000 7.802267 7.640539 6.078849 4.172699 9.056203 9.764948 8.825991 2.442887 6.384977 5.065683 7.471573 7.466864 5.077188 6.388098 6.855144 2.757393 2.453049 2.433144 1.419291 1.390558 0.000000 2.890358 2.925039 4.059647 4.503081 3.898350 2.415662 2.688216 8.510199 2.177422 3.432604 1.100923 2.167869 3.927011 3.442602 2.741534 5.798063 6.324061 6.751909 7.719246 8.061294 8.488909 0.000000 5.599904 5.583923 4.842649 2.745705 4.784934 5.691304 4.642118 4.323182 3.455026 2.175543 3.918796 3.415995 1.092448 2.156058 4.709876 2.609222 2.648929 3.509031 3.581682 4.248350 4.286465 5.019395 0.000000 6.092432 6.091996 6.109364 4.611615 2.408993 3.898346 2.688395 6.377590 3.923546 3.416416 3.438168 2.171697 2.166129 1.098598 5.419251 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4.348935 4.321462 2.475200 0.000000 8.443923 7.516115 6.773895 4.992096 8.332222 9.169628 8.229804 1.008187 6.510631 5.354822 7.288129 7.083339 5.092258 6.056247 7.190526 4.001869 2.628192 4.801587 2.078228 4.502260 3.331561 8.254880 4.443689 6.256943 2.474427 5.870562 5.451873 3.655669 0.000000 9.371281 8.680410 7.598318 5.729290 9.563917 10.485835 9.497683 1.008160 7.594503 6.321590 8.489164 8.293378 6.072726 7.161260 8.203480 4.463378 3.323318 4.791656 2.077726 4.014558 2.635490 9.500250 5.250447 7.320749 3.672091 5.866224 4.729076 2.455132 1.689851 0.000000 0.4357117 0.1839194 0.1418635 -18.80102 -14.22750 -14.02664 -10.15604 -10.01852 -9.98470 -9.97893 -9.97432 -9.96269 -9.95849 -9.95480 -9.94618 -9.92422 -9.92381 -9.91749 -9.91365 -1.24234 -1.17842 -1.13453 -1.13408 -1.03545 -1.00816 -0.86794 -0.84337 -0.79632 -0.76867 -0.74629 -0.70912 -0.69343 -0.66246 -0.64975 -0.60895 -0.58981 -0.57917 -0.56697 -0.53668 -0.53550 -0.53332 -0.50900 -0.50882 -0.49715 -0.49322 -0.47949 -0.46752 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211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13095 0.86128 1.02800 0.89800 1.35967 1.33870 1.24895 0.45738 0.43712 0.37525 1.13095 0.86128 1.02797 0.89789 1.37945 1.33895 1.22894 0.47281 0.43741 0.36025 1.13096 0.86124 1.03072 0.89352 1.14765 1.39217 1.40752 0.29719 0.46068 0.49379 1.13225 0.85934 0.94203 0.90987 0.97779 1.20326 1.28631 0.14658 0.35723 0.45530 1.13259 0.85894 0.98166 0.90599 1.37474 0.92695 1.04982 0.43081 0.16819 0.35624 1.13260 0.85893 0.98215 0.90535 1.12185 1.18078 1.04843 0.28118 0.31661 0.35405 1.15948 0.83052 0.90009 0.55674 1.02394 0.97761 0.98729 0.17091 0.06732 0.29441 1.15911 0.83127 0.82125 0.77091 1.01059 1.14849 0.98298 0.23265 0.46761 0.23358 1.17417 0.81395 0.74531 0.43033 0.93076 0.87456 0.86208 -0.16224 -0.06309 0.24718 1.17443 0.81376 0.78012 0.33101 0.80419 0.94818 0.79429 -0.03317 0.03417 0.18040 1.17435 0.81392 0.75292 0.59513 0.95552 0.93546 0.73301 0.15297 0.14900 0.19448 1.17431 0.81398 0.76343 0.35051 0.80783 0.92778 0.86751 -0.06840 -0.24833 0.23114 1.17427 0.81407 0.74945 0.51426 0.95306 0.90891 0.79650 0.07819 0.04970 0.25067 1.17439 0.81399 0.75604 0.57577 0.91831 0.96885 0.72821 0.08353 0.14696 0.20544 1.17460 0.81379 0.82151 0.23916 0.73276 0.93098 0.72749 0.10645 0.11469 0.07858 1.17443 0.81393 0.77703 0.30169 0.77855 0.82184 0.94789 -0.04341 0.10492 -0.10477 1.17420 0.81411 0.74014 0.52708 0.90583 0.87049 0.90390 0.14059 0.24321 0.23299 1.17428 0.81413 0.74650 0.54227 0.89391 0.85461 0.90683 0.08724 0.22844 0.19690 1.17444 0.81405 0.77019 0.31841 0.91943 0.79505 0.84642 -0.13809 0.07261 -0.03546 1.17440 0.81412 0.75862 0.50377 0.90802 0.80261 0.90413 0.06468 0.14410 0.08155 1.17429 0.81414 0.74525 0.53995 0.90883 0.85563 0.88665 0.15904 0.23236 0.11301 0.50057 0.18965 0.50880 0.19958 0.50390 0.20738 0.51571 0.21111 0.51278 0.21757 0.51683 0.24960 0.51776 0.24883 0.50278 0.19735 0.50235 0.19676 7.4468 3.2013 -1.9463 8.3361 -123.5915 -131.5740 -107.5563 14.7490 -6.8181 -5.3340 -2.6842 -10.6667 13.3509 14.7490 -6.8181 -5.3340 274.8176 11.2592 -32.9028 34.5611 -1.3396 -29.9768 41.4860 17.7604 -10.9283 -26.7842 -6447.4023 -2280.5433 -485.2380 323.2831 23.2394 -189.8458 168.6506 74.0967 92.7212 -1488.8537 -951.6592 -436.5691 -65.8942 13.3560 -21.9380 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.1459095999998 AuxInfo=1/0/N:20,21,18,14,13,17,11,19,12,16,9,10,15,1,2,3,8,7,5,6,4/E:(14,15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:30FFFOO1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;;s4s9;s9;s7s11;s10;s12s13;s1s2s3s9;s4;s16;s16;s8s17;s18;s19s20;s11;s13;s14;s17;s18;s20;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263146 0.000000 2.262801 2.269042 0.000000 4.200239 2.893766 2.897565 0.000000 6.267990 7.006863 7.016830 6.384517 0.000000 4.757899 6.060797 6.080806 6.355732 2.283891 0.000000 5.012006 5.917607 5.930696 5.661406 1.293133 1.292055 0.000000 8.810922 6.863093 7.358951 4.851379 10.106149 10.716075 9.779676 0.000000 2.419174 2.438916 2.437526 2.387534 4.800591 4.174903 3.774040 7.132902 0.000000 3.750847 3.068978 3.054200 1.385716 5.013472 5.018389 4.278609 5.909934 1.429204 0.000000 2.734071 3.512504 3.522759 3.680711 3.644685 2.770594 2.487370 8.290702 1.404720 2.450847 0.000000 4.143152 4.695076 4.702805 4.185405 2.373217 2.375860 1.476316 8.399831 2.427974 2.802292 1.409357 0.000000 4.885533 4.394489 4.386104 2.474345 4.174194 4.804348 3.776585 6.095438 2.468114 1.418932 2.837830 2.429073 0.000000 5.045576 5.065613 5.067659 3.735774 2.772011 3.651239 2.493292 7.415930 2.837350 2.443431 2.464042 1.412770 1.402688 0.000000 1.416323 1.417151 1.415765 2.797458 6.146390 5.118505 5.008256 7.424494 1.506246 2.546067 2.521419 3.811129 3.847845 4.343582 0.000000 5.620415 4.224369 4.097623 1.437255 7.096109 7.434069 6.578910 3.713390 3.723505 2.458578 4.902228 5.128134 2.930753 4.330187 4.214504 0.000000 6.454382 4.677163 5.041543 2.407028 8.046173 8.429331 7.568086 2.445744 4.708503 3.507046 5.905544 6.133564 3.919326 5.296440 5.051453 1.402202 0.000000 6.342630 5.308946 4.639992 2.473173 7.218668 7.757721 6.831275 4.260403 4.385197 3.123592 5.411205 5.458681 3.249821 4.540983 4.998845 1.410213 2.474969 0.000000 7.836910 6.076838 6.286291 3.721268 9.040526 9.640173 8.694474 1.391638 6.044008 4.763862 7.198934 7.294259 4.943994 6.303148 6.425245 2.436988 1.425751 2.868786 0.000000 7.728392 6.555253 5.953257 3.739551 8.298104 9.043738 8.045788 3.734405 5.776239 4.466773 6.781522 6.719403 4.410440 5.664821 6.365597 2.409948 2.825728 1.414686 2.460785 0.000000 8.384414 6.886141 6.663347 4.226311 9.136535 9.899193 8.890166 2.451651 6.478605 5.136890 7.561436 7.532358 5.130898 6.444802 6.975783 2.792473 2.455284 2.462246 1.427857 1.407972 0.000000 2.365885 3.761451 3.777820 4.565792 3.970977 2.427645 2.687542 9.243159 2.180480 3.451065 1.092539 2.168072 3.930071 3.445399 2.747785 5.867229 6.846572 6.396032 8.177304 7.787258 8.574802 0.000000 5.865582 5.115846 5.106991 2.735699 4.839169 5.777415 4.662494 5.398055 3.454665 2.175728 3.930308 3.425894 1.092577 2.171992 4.719897 2.619954 3.468692 2.758122 4.252120 3.672003 4.319910 5.022607 0.000000 6.099629 6.129449 6.135428 4.647772 2.426010 3.973294 2.690536 7.832578 3.929927 3.444770 3.443087 2.168198 2.182395 1.093040 5.436149 5.019634 5.910366 5.075894 6.758495 6.025575 6.791799 4.329738 2.527996 0.000000 6.200122 4.202152 5.039901 2.592169 8.190052 8.407162 7.633370 2.716693 4.666405 3.658373 5.870076 6.216361 4.228020 5.525693 4.857255 2.161857 1.094552 3.451450 2.205062 3.919690 3.461190 6.734142 3.956169 6.203439 0.000000 6.021349 5.381869 4.331245 2.724972 6.738599 7.220462 6.334747 5.353041 4.110695 3.023681 5.000715 5.030318 3.114303 4.221610 4.787574 2.186538 3.461136 1.093273 3.961536 2.195700 3.458247 5.940795 2.843481 4.769277 4.343347 0.000000 8.431385 7.447978 6.606035 4.635098 8.657621 9.509624 8.491230 4.614435 6.486583 5.223076 7.396314 7.246046 5.042616 6.171121 7.118859 3.407051 3.920975 2.171271 3.448463 1.095311 2.166074 8.390095 4.292931 6.425746 5.014900 2.523964 0.000000 9.473418 7.956233 7.712263 5.322056 10.036315 10.909350 9.865053 2.693232 7.567131 6.215443 8.627759 8.540353 6.127577 7.398332 8.065144 3.888549 3.449947 3.450595 2.188003 2.173969 1.096095 9.650239 5.249163 7.655130 4.374886 4.359902 2.491856 0.000000 8.677200 6.602648 7.389871 4.965226 10.250992 10.741696 9.866368 1.015780 7.143154 6.026390 8.306099 8.494164 6.314744 7.603716 7.337999 4.053594 2.663248 4.863835 2.104194 4.560188 3.376662 9.206639 5.725914 8.072651 2.504249 5.939954 5.510521 3.706202 0.000000 9.778916 7.856660 8.252448 5.762670 10.876897 11.595422 10.617507 1.015715 8.066185 6.803990 9.208206 9.255974 6.900603 8.205766 8.383069 4.534042 3.369767 4.858091 2.101004 4.064766 2.665925 10.181116 6.119379 8.546851 3.729126 5.938062 4.772090 2.474674 1.742611 0.000000 0.4583455 0.1679331 0.1346969 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= 220 220 221 221 221 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 10440 NPrTT= 55083 LenC2= 8759 LenP2D= 28395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.16D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 219 219 219 219 219 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1133.62815162048 -1133.71198425315 -0.083832632673 -1127.19874951550 6.513234737655 -1133.73952453617 -6.540775020670 -1132.48546012452 1.254064411645 -1134.03623534858 -1.550775224058 -1134.05707503517 -0.020839686596 -1134.06509495654 -0.008019921367 -1134.06588826565 -0.000793309107 -1134.06595409884 -0.000065833197 -1134.06600457014 -0.000050471297 -1134.06601549146 -0.000010921316 -1134.06612108646 -0.000105595001 -1134.06611743787 0.000003648585 -1134.06612274938 -0.000005311507 -1134.06612290716 -0.000000157779 -1134.06612296895 -0.000000061795 -1134.06612304047 -0.000000071515 -1134.06612304746 -0.000000006991 -1134.06612304776 -0.000000000300 -1134.06612304782 -0.000000000061 -1134.06612304781 0.000000000014 -1134.06612305 22 1.130651890084e+03 -5.974536524478e+03 2.053702581956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.92980165e+00 1.25948481e+00 -7.65716463e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 9 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.039983236 -0.019868108 0.060750970 -0.032339912 -0.020189845 -0.065470111 0.058908544 -0.018854157 0.003610770 0.017545808 0.012180811 0.000466426 -0.008625417 0.097466596 -0.001412986 -0.073421307 -0.065535774 -0.002120663 0.065733296 -0.026138220 0.002792415 0.000861668 -0.007418231 0.001870842 -0.000211080 0.010278519 -0.000062881 -0.006795042 -0.007265815 -0.000452516 -0.013091752 -0.007021876 -0.000514794 0.013724908 -0.002719863 0.000516376 0.008630383 0.002356558 0.000727429 -0.013227227 0.011236955 -0.000637512 0.004633263 0.031958049 0.000677432 -0.006937832 -0.007995655 0.004777009 0.006035526 0.000576820 0.000547463 0.004540220 -0.001238059 0.005308055 0.002494858 0.011857140 -0.007660113 0.005253911 -0.003175201 0.011107631 0.001509298 0.003546701 -0.005646892 0.002822015 0.003230948 0.000129516 -0.000041561 -0.000896410 0.000331382 -0.000273190 -0.003562720 0.000224489 -0.003948121 0.000381751 -0.005252593 -0.002196228 -0.002537792 0.002002361 0.001856012 0.000155993 0.001194098 0.005085295 0.003076231 -0.001454689 -0.008516176 0.001045603 -0.007314939 0.009973074 0.005069052 0.000966026 0.097466596 0.021890047 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1134.11103810370 -1134.11106017265 -0.000022068951 -1134.11105992957 0.000000243076 -1134.11106025969 -0.000000330120 -1134.11106028381 -0.000000024116 -1134.11106032806 -0.000000044251 -1134.11106033110 -0.000000003042 -1134.11106033128 -0.000000000178 -1134.11106033125 0.000000000026 -1134.11106033 9 1.129078417459e+03 -5.908003794219e+03 2.021591457983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.310889 -24.304879 -24.304645 -18.840334 -18.804425 -18.804278 -14.216444 -14.030474 -10.162654 -10.024901 -9.990161 -9.987229 -9.978462 -9.971846 -9.961343 -9.959169 -9.951612 -9.929732 -9.924667 -9.921660 -9.921363 -1.192849 -1.117142 -1.113754 -1.112687 -1.025525 -0.958383 -0.864815 -0.841344 -0.791047 -0.766654 -0.744331 -0.706068 -0.688243 -0.664456 -0.652180 -0.606756 -0.584476 -0.579508 -0.563868 -0.535134 -0.523120 -0.519884 -0.507721 -0.498672 -0.483179 -0.476223 -0.474262 -0.468307 -0.452984 -0.439074 -0.435024 -0.431095 -0.414140 -0.402764 -0.398267 -0.392255 -0.389573 -0.379130 -0.372620 -0.362266 -0.360107 -0.358268 -0.354539 -0.346493 -0.345177 -0.334932 -0.324168 -0.291925 -0.282071 -0.270594 -0.261992 -0.254029 -0.243070 -0.235417 -0.196927 -0.143246 -0.095843 -0.064792 -0.053598 -0.040728 0.017118 0.033180 0.034864 0.039114 0.042431 0.057145 0.077075 0.085280 0.088045 0.103850 0.105861 0.119147 0.129135 0.134399 0.138496 0.140729 0.149832 0.154767 0.159596 0.177276 0.190272 0.194749 0.209665 0.214551 0.222053 0.228598 0.243575 0.252772 0.261050 0.268730 0.273352 0.277644 0.282247 0.289072 0.302490 0.312033 0.318410 0.329316 0.333180 0.338424 0.340983 0.346675 0.349467 0.353850 0.358660 0.363427 0.368176 0.370535 0.379838 0.388378 0.392804 0.396141 0.401321 0.410224 0.420004 0.427376 0.432604 0.449552 0.473682 0.480592 0.483561 0.505316 0.509356 0.517305 0.527813 0.533411 0.562784 0.572142 0.581641 0.596580 0.600996 0.610763 0.632097 0.641014 0.652018 0.657573 0.670420 0.681694 0.697766 0.705411 0.721287 0.737959 0.751726 0.755892 0.770419 0.792234 0.815782 0.829303 0.858850 0.884443 0.896813 0.898077 0.904858 0.911988 0.919414 0.924828 0.951217 0.970614 0.980788 1.000241 1.016428 1.023203 1.042763 1.046687 1.059224 1.085924 1.102205 1.115431 1.150376 1.153285 1.200100 1.207293 1.215260 1.269300 1.289672 1.323769 1.377839 1.393338 1.424885 1.452143 1.540433 1.749931 1.784748 1.803544 1.883274 2.228060 22.186873 22.276952 22.393901 22.507723 22.516502 22.537296 22.542999 22.621904 22.625797 22.653778 22.682067 22.738852 22.749995 31.341541 31.470985 41.443813 41.548008 41.554542 52.902459 52.940932 53.068439 37.166570 37.166699 37.166766 29.114735 29.116743 29.116910 22.046808 22.046946 15.965210 15.955691 15.956690 15.953993 15.957958 15.952136 15.953137 15.954213 15.953795 15.956171 15.953728 15.955171 15.954589 3.291388 3.871393 2.492731 3.875074 2.558523 2.815008 1.844991 1.625805 1.657051 1.866478 1.759847 1.757333 1.717563 2.223992 2.046013 1.790030 2.088873 1.559446 1.737755 1.600118 2.527032 2.713413 2.324216 1.381211 1.819277 1.868172 1.692263 1.338402 1.607848 2.366458 1.319214 1.529527 1.687093 1.275311 2.023330 2.861202 2.552137 1.809803 1.883919 3.277376 2.972423 2.004652 1.509992 2.690095 2.606804 1.787470 1.734375 1.398822 1.444093 2.340419 2.387909 1.556839 2.582760 1.627292 1.493990 2.485776 1.683348 1.791394 1.631401 1.657234 2.985695 3.117444 2.460450 1.259625 3.339862 3.147243 1.802314 1.409366 1.628159 2.663189 1.808885 1.248440 1.461688 1.507511 1.802948 1.510991 1.908418 2.249043 2.540198 1.647969 1.430948 2.027603 1.400318 1.845551 1.905143 1.505390 1.716244 1.345280 1.782629 1.447622 1.298845 1.361247 1.289234 1.862126 1.747385 1.490412 1.509720 1.682894 2.144000 1.995884 1.910526 1.557761 2.094234 1.844338 1.965667 1.651231 1.894652 2.048426 2.117412 1.963076 1.856018 1.966648 2.202561 2.096029 1.826786 1.981687 2.318490 1.711448 2.099802 2.075529 1.978021 2.089095 1.840949 1.958560 2.586803 2.087861 2.505223 3.195028 2.525655 2.378041 2.347370 3.140581 2.235802 1.961217 2.343135 2.366379 2.647933 2.433878 2.527737 2.464872 2.545007 2.656948 2.999776 2.797602 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H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13102 0.86123 1.03094 0.91048 1.18633 1.31700 1.40739 0.37502 0.44152 0.50165 1.13104 0.86122 1.03172 0.91392 1.36930 1.41088 1.12595 0.47559 0.49366 0.34237 1.13104 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0.88669 0.70680 0.09319 0.10632 0.07548 1.17446 0.81397 0.77539 0.32438 0.76209 0.80090 0.96517 -0.00067 0.12195 -0.15467 1.17426 0.81414 0.74123 0.56036 0.88273 0.84948 0.92400 0.15312 0.23053 0.24582 1.17429 0.81416 0.74443 0.53238 0.89698 0.83902 0.90876 0.12153 0.23914 0.15143 1.17445 0.81411 0.77077 0.30204 0.87219 0.81087 0.87046 -0.09811 0.08749 -0.14284 1.17443 0.81414 0.75747 0.51744 0.87662 0.78761 0.93594 0.01958 0.19568 0.08396 1.17431 0.81418 0.74428 0.55256 0.90445 0.83873 0.89166 0.19002 0.23665 0.08817 0.50099 0.17732 0.50847 0.20308 0.50512 0.20241 0.50963 0.23141 0.51161 0.22028 0.51501 0.25456 0.51406 0.26027 0.49397 0.18912 0.49424 0.19182 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 F F F O O O N N C C C C C C C C C C C C C H H H H H H H H H -0.162598 -0.155656 -0.153736 -0.284337 -0.208812 -0.203644 0.018001 -0.699867 0.173824 0.240156 -0.485858 0.418632 -0.293438 -0.364824 0.285609 0.417024 -0.575658 -0.422134 0.538569 -0.162870 -0.435002 0.321686 0.288448 0.292471 0.258958 0.268107 0.230435 0.225673 0.316905 0.313936 0.00000 3.31785748e+00 1.39232460e+00 -8.70331480e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.4332 3.5389 -2.2122 9.4093 -121.4572 -130.2626 -108.3145 16.7995 -4.7569 -4.4219 -1.4458 -10.2512 11.6970 16.7995 -4.7569 -4.4219 340.5002 15.5732 -33.6872 37.6700 18.0577 -106.3503 67.5933 7.5594 -1.8441 4.8056 -6712.2090 -2072.9465 -701.1129 331.1624 442.3213 -281.1495 -144.8788 419.6747 -153.2696 -1494.8626 -1031.7365 -486.8107 -196.4003 213.1890 -29.2851 0 -1134.1110603 9.585E-9 2.83E-5 -1.0748822,-7.621518,8.6964002,12.4899838,-3.5366643,-3.287581 C01 [X(C13H9F3N2O3)] 3.3178575 1.3923246 -0.8703315 @ 0.000038756 0.000012425 0.000008269 -0.000028644 -0.000006838 0.000086595 0.000046035 -0.000019958 0.000056521 0.000008026 0.000012153 0.000010202 0.000009235 -0.000010498 0.000001225 0.000000614 -0.000011980 0.000007056 0.000015280 0.000009144 -0.000011880 -0.000027756 -0.000027512 0.000050191 0.000008467 0.000057599 0.000019259 0.000005470 -0.000024655 -0.000010683 0.000034696 -0.000009672 0.000014024 -0.000057324 0.000013693 0.000013862 -0.000030407 0.000014803 0.000017642 0.000028640 -0.000013094 -0.000006826 -0.000058891 -0.000031097 -0.000148095 -0.000019203 -0.000009817 0.000005930 0.000016765 -0.000002287 0.000023549 -0.000002223 0.000004795 -0.000003705 0.000025455 0.000024474 -0.000083308 0.000015505 0.000000927 -0.000020671 -0.000021955 -0.000003465 0.000026245 -0.000006120 -0.000003839 0.000000544 -0.000007660 0.000001937 -0.000006955 -0.000001149 0.000004296 -0.000000337 -0.000005248 -0.000005699 -0.000008199 0.000004533 0.000003223 0.000002933 0.000000898 0.000008306 -0.000004900 0.000005768 0.000006669 -0.000008530 -0.000001326 0.000000475 -0.000015059 0.000003763 0.000005490 -0.000014900 289.1459095999998 AuxInfo=1/0/N:20,21,18,14,13,17,11,19,12,16,9,10,15,1,2,3,8,7,5,6,4/E:(14,15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:30FFFOO1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;;s4s9;s9;s7s11;s10;s12s13;s1s2s3s9;s4;s16;s16;s8s17;s18;s19s20;s11;s13;s14;s17;s18;s20;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000250352 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H9F3N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.1459095999998 0 1 AuxInfo=1/0/N:20,21,18,14,13,17,11,19,12,16,9,10,15,1,2,3,8,7,5,6,4/E:(14,15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:30FFFOO1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;;s4s9;s9;s7s11;s10;s12s13;s1s2s3s9;s4;s16;s16;s8s17;s18;s19s20;s11;s13;s14;s17;s18;s20;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26609.inp" -scrdir="/scratch/" chk=000250352-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 000250352 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 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000152 0.000044 0.071341 0.030896 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.382221e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1623.2228741916 228 540 228 76 76 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.1459095999998 AuxInfo=1/0/N:20,21,18,14,13,17,11,19,12,16,9,10,15,1,2,3,8,7,5,6,4/E:(14,15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:30FFFOO1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;;s4s9;s9;s7s11;s10;s12s13;s1s2s3s9;s4;s16;s16;s8s17;s18;s19s20;s11;s13;s14;s17;s18;s20;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263146 0.000000 2.262800 2.269042 0.000000 4.200239 2.893766 2.897565 0.000000 6.267990 7.006863 7.016829 6.384517 0.000000 4.757899 6.060798 6.080806 6.355733 2.283890 0.000000 5.012006 5.917606 5.930696 5.661406 1.293133 1.292055 0.000000 8.810921 6.863092 7.358951 4.851378 10.106149 10.716075 9.779676 0.000000 2.419174 2.438916 2.437526 2.387534 4.800591 4.174904 3.774040 7.132901 0.000000 3.750846 3.068977 3.054200 1.385716 5.013472 5.018389 4.278608 5.909934 1.429203 0.000000 2.734071 3.512504 3.522759 3.680711 3.644686 2.770594 2.487370 8.290702 1.404720 2.450847 0.000000 4.143152 4.695076 4.702804 4.185405 2.373217 2.375860 1.476317 8.399831 2.427974 2.802292 1.409357 0.000000 4.885533 4.394489 4.386104 2.474345 4.174194 4.804349 3.776585 6.095438 2.468115 1.418932 2.837830 2.429073 0.000000 5.045576 5.065613 5.067659 3.735774 2.772012 3.651240 2.493293 7.415930 2.837350 2.443431 2.464042 1.412770 1.402688 0.000000 1.416324 1.417151 1.415764 2.797458 6.146390 5.118506 5.008256 7.424494 1.506246 2.546066 2.521419 3.811129 3.847845 4.343582 0.000000 5.620414 4.224368 4.097623 1.437254 7.096109 7.434069 6.578910 3.713390 3.723504 2.458578 4.902229 5.128134 2.930753 4.330187 4.214504 0.000000 6.454381 4.677161 5.041543 2.407027 8.046173 8.429331 7.568085 2.445744 4.708503 3.507046 5.905544 6.133564 3.919326 5.296440 5.051452 1.402201 0.000000 6.342629 5.308945 4.639991 2.473173 7.218668 7.757721 6.831275 4.260403 4.385196 3.123593 5.411206 5.458681 3.249821 4.540983 4.998844 1.410213 2.474970 0.000000 7.836910 6.076837 6.286291 3.721268 9.040526 9.640174 8.694474 1.391638 6.044008 4.763863 7.198934 7.294259 4.943994 6.303149 6.425245 2.436988 1.425752 2.868787 0.000000 7.728392 6.555252 5.953256 3.739550 8.298104 9.043738 8.045788 3.734406 5.776239 4.466773 6.781523 6.719403 4.410439 5.664821 6.365596 2.409948 2.825728 1.414686 2.460785 0.000000 8.384414 6.886141 6.663347 4.226311 9.136535 9.899194 8.890166 2.451651 6.478605 5.136890 7.561436 7.532358 5.130898 6.444802 6.975783 2.792473 2.455284 2.462247 1.427857 1.407972 0.000000 2.365885 3.761451 3.777820 4.565792 3.970977 2.427645 2.687542 9.243159 2.180480 3.451065 1.092539 2.168072 3.930072 3.445399 2.747786 5.867230 6.846572 6.396032 8.177304 7.787258 8.574802 0.000000 5.865582 5.115845 5.106991 2.735699 4.839170 5.777416 4.662495 5.398055 3.454665 2.175728 3.930309 3.425894 1.092577 2.171993 4.719897 2.619954 3.468692 2.758121 4.252120 3.672002 4.319910 5.022608 0.000000 6.099628 6.129449 6.135428 4.647772 2.426010 3.973294 2.690536 7.832579 3.929927 3.444770 3.443087 2.168197 2.182394 1.093039 5.436149 5.019634 5.910367 5.075894 6.758496 6.025575 6.791799 4.329738 2.527997 0.000000 6.200121 4.202152 5.039901 2.592168 8.190052 8.407162 7.633370 2.716693 4.666404 3.658373 5.870076 6.216361 4.228020 5.525693 4.857255 2.161856 1.094551 3.451450 2.205062 3.919690 3.461190 6.734143 3.956168 6.203439 0.000000 6.021349 5.381868 4.331246 2.724972 6.738599 7.220462 6.334747 5.353041 4.110695 3.023682 5.000715 5.030317 3.114303 4.221610 4.787574 2.186538 3.461136 1.093272 3.961537 2.195699 3.458247 5.940795 2.843481 4.769277 4.343347 0.000000 8.431385 7.447977 6.606035 4.635097 8.657622 9.509624 8.491229 4.614436 6.486582 5.223077 7.396315 7.246046 5.042616 6.171121 7.118859 3.407052 3.920976 2.171271 3.448463 1.095312 2.166074 8.390096 4.292931 6.425747 5.014900 2.523964 0.000000 9.473418 7.956233 7.712263 5.322056 10.036316 10.909351 9.865054 2.693232 7.567131 6.215444 8.627760 8.540354 6.127578 7.398332 8.065144 3.888550 3.449947 3.450596 2.188003 2.173970 1.096095 9.650240 5.249163 7.655131 4.374886 4.359903 2.491857 0.000000 8.677200 6.602648 7.389871 4.965226 10.250992 10.741697 9.866368 1.015780 7.143154 6.026391 8.306100 8.494164 6.314744 7.603716 7.337999 4.053595 2.663249 4.863836 2.104194 4.560188 3.376662 9.206639 5.725913 8.072652 2.504249 5.939954 5.510522 3.706202 0.000000 9.778916 7.856659 8.252449 5.762671 10.876897 11.595423 10.617508 1.015716 8.066185 6.803991 9.208207 9.255975 6.900603 8.205766 8.383069 4.534042 3.369768 4.858091 2.101004 4.064767 2.665925 10.181117 6.119379 8.546852 3.729127 5.938063 4.772090 2.474674 1.742611 0.000000 C13H9F3N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.1459095999998 AuxInfo=1/0/N:20,21,18,14,13,17,11,19,12,16,9,10,15,1,2,3,8,7,5,6,4/E:(14,15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:30FFFOO1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;;s4s9;s9;s7s11;s10;s12s13;s1s2s3s9;s4;s16;s16;s8s17;s18;s19s20;s11;s13;s14;s17;s18;s20;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4583456 0.1679331 0.1346969 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= 10440 NPrTT= 55083 LenC2= 8759 LenP2D= 28395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.16D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 218 218 218 219 219 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1133.64538411673 -1133.74372204081 -0.098337924086 -1127.28505836326 6.458663677554 -1133.73844256041 -6.453384197147 -1132.57970242859 1.158740131821 -1134.08390683779 -1.504204409201 -1134.10155992475 -0.017653086963 -1134.10717469409 -0.005614769341 -1134.10988739762 -0.002712703524 -1134.11096487433 -0.001077476712 -1134.11100400490 -0.000039130570 -1134.11100908700 -0.000005082108 -1134.11101048817 -0.000001401163 -1134.11100940881 0.000001079353 -1134.11101085255 -0.000001443731 -1134.11101088653 -0.000000033986 -1134.11101110268 -0.000000216145 -1134.11101114188 -0.000000039209 -1134.11101114398 -0.000000002095 -1134.11101114412 -0.000000000139 -1134.11101114415 -0.000000000032 -1134.11101114 21 1.129078787937e+03 -5.908004559805e+03 2.021591886532e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956721. IVT= 177670 IEndB= 177670 NGot= 939524096 MDV= 598571756 LenX= 598571756 LenY= 598519331 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= 26106 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346788183. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.24D-14 1.08D-09 XBig12= 9.19D+02 1.62D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.24D-14 1.08D-09 XBig12= 4.56D+02 4.92D+00. 90 vectors produced by pass 2 Test12= 1.24D-14 1.08D-09 XBig12= 1.14D+00 1.34D-01. 90 vectors produced by pass 3 Test12= 1.24D-14 1.08D-09 XBig12= 1.11D-03 4.10D-03. 80 vectors produced by pass 4 Test12= 1.24D-14 1.08D-09 XBig12= 2.56D-07 5.82D-05. 21 vectors produced by pass 5 Test12= 1.24D-14 1.08D-09 XBig12= 3.36D-11 8.66D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.08D-09 XBig12= 1.19D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 464 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.050 -7.894 154.713 8.576 -11.806 115.062 551.236 -6.459 364.492 26.822 -30.520 224.134 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2169.800S 2018-02-10T15:49:16.000+01:00 -24.31089 -24.30488 -24.30464 -18.84032 -18.80442 -18.80427 -14.21644 -14.03048 -10.16265 -10.02489 -9.99016 -9.98723 -9.97845 -9.97183 -9.96134 -9.95917 -9.95161 -9.92972 -9.92466 -9.92165 -9.92135 -1.19285 -1.11714 -1.11375 -1.11269 -1.02552 -0.95838 -0.86481 -0.84134 -0.79104 -0.76665 -0.74433 -0.70606 -0.68824 -0.66445 -0.65218 -0.60675 -0.58447 -0.57950 -0.56387 -0.53513 -0.52312 -0.51988 -0.50772 -0.49867 -0.48318 -0.47622 -0.47426 -0.46830 -0.45298 -0.43907 -0.43502 -0.43109 -0.41414 -0.40276 -0.39826 -0.39225 -0.38957 -0.37912 -0.37262 -0.36226 -0.36011 -0.35826 -0.35453 -0.34649 -0.34518 -0.33493 -0.32416 -0.29192 -0.28207 -0.27059 -0.26198 -0.25403 -0.24306 -0.23542 -0.19692 -0.14324 -0.09584 -0.06479 -0.05359 -0.04073 0.01715 0.03318 0.03486 0.03912 0.04244 0.05715 0.07708 0.08529 0.08805 0.10385 0.10585 0.11916 0.12914 0.13440 0.13849 0.14073 0.14983 0.15477 0.15959 0.17729 0.19028 0.19477 0.20967 0.21459 0.22205 0.22861 0.24359 0.25279 0.26107 0.26875 0.27338 0.27769 0.28226 0.28908 0.30250 0.31206 0.31843 0.32934 0.33322 0.33845 0.34100 0.34667 0.34947 0.35385 0.35867 0.36341 0.36818 0.37053 0.37987 0.38840 0.39279 0.39615 0.40134 0.41027 0.42001 0.42736 0.43262 0.44957 0.47369 0.48064 0.48358 0.50533 0.50941 0.51728 0.52784 0.53342 0.56280 0.57216 0.58165 0.59658 0.60101 0.61075 0.63208 0.64100 0.65202 0.65756 0.67043 0.68171 0.69779 0.70542 0.72128 0.73795 0.75173 0.75590 0.77044 0.79223 0.81577 0.82931 0.85888 0.88445 0.89682 0.89810 0.90485 0.91201 0.91942 0.92483 0.95121 0.97062 0.98079 1.00022 1.01642 1.02324 1.04275 1.04664 1.05920 1.08594 1.10220 1.11540 1.15039 1.15332 1.20008 1.20728 1.21525 1.26929 1.28963 1.32379 1.37781 1.39336 1.42487 1.45215 1.54041 1.74995 1.78474 1.80358 1.88328 2.22808 22.18688 22.27696 22.39390 22.50773 22.51651 22.53731 22.54299 22.62191 22.62580 22.65379 22.68207 22.73885 22.75001 31.34155 31.47098 41.44382 41.54802 41.55455 52.90246 52.94093 53.06844 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 F F F O O O N N C C C C C C C C C C C C C H H H H H H H H H -0.162612 -0.155686 -0.153775 -0.284437 -0.208817 -0.203643 0.018032 -0.699941 0.173739 0.240543 -0.485665 0.418510 -0.293593 -0.364930 0.285705 0.417092 -0.575668 -0.422167 0.538662 -0.162881 -0.434985 0.321653 0.288444 0.292487 0.258923 0.268040 0.230423 0.225683 0.316914 0.313951 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F F F O O O N N C C C C C C C C C C C C C -0.162612 -0.155686 -0.153775 -0.284437 -0.208817 -0.203643 0.018032 -0.069076 0.173739 0.240543 -0.164012 0.418510 -0.005149 -0.072443 0.285705 0.417092 -0.316745 -0.154127 0.538662 0.067542 -0.209302 0.00000 -3.55842816e+00 -9.01366892e-01 -4.79173738e-01 2.92049909e+02 -7.89414544e+00 1.54712650e+02 8.57576548e+00 -1.18056081e+01 1.15062264e+02 -4.8598 -1.7165 -0.0003 0.0003 0.0004 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