Gaussian 09 GINC-KIMIK2075 CBGUSER 000227773 EM64L-G09RevD.01 7-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 210.1665999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,5,6,7,10,11,12,3,4,8,9,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:30O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3;s3;s2;s1s4;s5s8;s6s8;s7s9;s4;s4;s13;s14;s15s16;s5;s6;s7;s10;s11;s12;s13;s14;s15;s16;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3348.inp" -scrdir="/scratch/" chk=000227773.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227773 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 12 13 13 14 14 15 15 16 16 17 9 8 29 30 5 6 7 9 13 14 10 18 11 19 12 20 10 11 12 21 22 23 15 24 16 25 17 26 17 27 28 1.2174 1.4058 1.0079 1.0078 1.4084 1.4112 1.4607 1.5002 1.4012 1.4022 1.39 1.0922 1.3886 1.0921 1.3455 1.1023 1.4139 1.4153 1.479 1.0863 1.0865 1.0877 1.3976 1.09 1.3976 1.0921 1.3993 1.0884 1.3986 1.0886 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 29 5 5 6 9 9 13 3 3 10 3 3 11 3 3 12 2 2 10 1 1 4 5 5 8 6 6 8 7 7 9 4 4 15 4 4 16 13 13 17 14 14 17 15 15 16 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 29 30 30 6 7 7 13 14 14 10 18 18 11 19 19 12 20 20 10 11 11 4 12 12 8 21 21 8 22 22 9 23 23 15 24 24 16 25 25 17 26 26 17 27 27 16 28 28 117.8057 117.803 113.4611 118.5991 122.2598 119.1407 121.2702 118.6951 120.0197 121.2063 119.4971 119.2957 121.1927 119.5384 119.2689 125.5606 115.4819 118.957 120.0492 119.9759 119.8821 120.7855 122.6045 116.6027 119.5677 120.0765 120.351 119.5493 120.1322 120.3138 120.7496 122.699 116.545 119.8631 120.2041 119.9291 119.9553 119.5194 120.5233 120.0788 119.9321 119.9891 119.9753 119.9242 120.0994 120.0993 119.934 119.9662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 29 29 30 30 6 6 7 7 5 5 7 7 5 5 6 6 13 13 14 14 9 9 14 14 9 9 13 13 3 3 18 18 3 3 19 19 3 3 20 20 2 2 11 11 2 2 10 10 1 1 4 4 4 4 24 24 4 4 25 25 13 13 26 26 14 14 27 27 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 11 10 11 10 18 10 18 11 19 11 19 12 20 12 20 1 12 1 12 15 24 15 24 16 25 16 25 8 21 8 21 8 22 8 22 9 23 9 23 5 21 5 21 6 22 6 22 7 23 7 23 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 28 162.7063 -20.8008 20.8075 -162.6996 -0.1321 -179.7894 179.6703 0.013 -0.0153 179.9976 -179.824 0.189 7.6114 -172.6456 -172.5872 7.1557 -140.0831 40.8767 38.5059 -140.5342 179.1717 -0.1301 0.6012 -178.7007 -179.6828 -0.1867 -1.0756 178.4205 0.4644 179.667 -179.8777 -0.675 -0.1737 -179.3892 179.8134 0.5978 -179.5217 -0.4711 0.7435 179.7941 175.847 -3.3534 -0.6492 -179.8496 -175.9932 3.2209 0.5056 179.7196 10.6462 -168.4607 -170.3327 10.5604 0.1975 -179.7021 179.5013 -0.3984 0.7499 -179.6457 -178.7411 0.8633 -0.5237 179.7259 179.3759 -0.3745 0.0485 179.7988 -179.5552 0.1951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 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= 8256 NPrTT= 42591 LenC2= 7037 LenP2D= 23123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.04D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00770 0.01019 0.01347 0.01614 0.01761 0.01786 0.01894 0.01925 0.01994 0.02021 0.02033 0.02058 0.02059 0.02082 0.02083 0.02096 0.02102 0.02109 0.02111 0.02119 0.02125 0.02131 0.02160 0.02320 0.02856 0.04380 0.14984 0.15926 0.15996 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16012 0.16032 0.16057 0.16173 0.21664 0.21968 0.22006 0.22029 0.22132 0.22691 0.23038 0.23600 0.24561 0.24999 0.25058 0.25138 0.28278 0.33428 0.33527 0.34338 0.34572 0.34579 0.34656 0.34923 0.34977 0.34985 0.35067 0.35231 0.35376 0.37180 0.37586 0.40448 0.41127 0.41646 0.42405 0.43222 0.43755 0.44459 0.45555 0.45708 0.45793 0.46108 0.46313 0.46334 0.47377 0.49909 0.56917 0.79052 RFO step: Lambda=-1.29520477D-08. 1 2 0.00105951 0.00000064 0.00000052 0.00000040 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 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 D67 D68 2.41924 2.62715 1.92036 1.92033 2.70139 2.69876 2.75380 2.85559 2.68671 2.68703 2.64537 2.07041 2.64938 2.07281 2.60030 2.08030 2.70352 2.69691 2.79435 2.07304 2.07237 2.06804 2.66879 2.06833 2.66117 2.06938 2.67209 2.07079 2.67634 2.07059 2.07107 2.11006 2.11074 2.06239 2.04424 2.16074 2.07821 2.16262 2.04975 2.07078 2.12223 2.08806 2.07289 2.12941 2.07223 2.08154 2.23870 2.03484 2.00964 2.10445 2.11057 2.06817 2.08045 2.11767 2.08505 2.10457 2.09500 2.08362 2.09776 2.09663 2.08880 2.10111 2.10746 2.07455 2.10397 2.10703 2.07212 2.10944 2.05149 2.12225 2.09824 2.09113 2.09381 2.09507 2.09392 2.09420 2.08886 2.09612 2.09821 3.14053 -0.00096 0.00058 -3.14091 -0.00003 -3.14084 3.14076 -0.00005 -0.00002 3.14134 -3.14085 0.00050 0.00349 -3.13663 -3.13891 0.00415 -3.04015 0.10678 0.09215 -3.04410 3.13304 0.00358 0.00084 -3.12862 -3.13706 0.00178 -0.00425 3.13459 0.00003 -3.14132 3.14084 -0.00050 0.00008 3.14147 -3.14128 0.00012 -3.13244 -0.00368 0.00770 3.13646 -3.14146 -0.00011 0.00003 3.14138 3.14141 0.00001 -0.00008 -3.14148 0.02683 -3.10217 -3.12022 0.03396 0.00325 -3.13666 3.13295 -0.00695 0.00355 -3.13867 -3.13517 0.00579 -0.00397 3.13974 3.13593 -0.00355 0.00059 3.14007 -3.14037 -0.00090 0.00007 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 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0.00008 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00010 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00007 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00006 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00008 0.00014 0.00012 0.00004 0.00005 0.00005 0.00005 -0.00004 -0.00003 -0.00005 -0.00003 0.00021 0.00014 0.00021 0.00014 -0.00113 -0.00114 -0.00090 -0.00091 0.00017 0.00007 -0.00006 -0.00016 -0.00005 -0.00011 0.00016 0.00011 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00005 -0.00002 0.00002 0.00005 -0.00005 -0.00007 -0.00003 -0.00005 0.00005 0.00006 0.00003 0.00005 -0.00027 -0.00030 -0.00026 -0.00029 -0.00007 -0.00006 0.00003 0.00004 -0.00013 -0.00011 -0.00007 -0.00006 0.00011 0.00001 0.00009 0.00000 -0.00001 0.00009 -0.00003 0.00007 0.00004 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00004 0.00007 0.00000 -0.00001 0.00001 0.00001 -0.00005 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00036 0.00026 -0.00020 -0.00031 -0.00006 0.00001 0.00000 0.00007 0.00005 0.00001 0.00000 -0.00004 0.00021 0.00014 0.00026 0.00020 -0.00033 -0.00038 -0.00042 -0.00047 -0.00001 -0.00006 0.00008 0.00002 -0.00006 0.00008 -0.00015 0.00000 0.00002 0.00004 -0.00006 -0.00004 0.00000 -0.00002 0.00004 0.00002 -0.00021 0.00011 -0.00014 0.00018 -0.00007 -0.00009 0.00004 0.00002 0.00006 0.00008 -0.00004 -0.00002 0.00003 -0.00028 0.00008 -0.00023 0.00003 -0.00005 0.00009 0.00000 0.00010 0.00005 -0.00006 -0.00010 -0.00008 -0.00001 0.00000 0.00008 0.00002 -0.00006 0.00007 -0.00001 0.00012 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00011 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00006 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00005 0.00000 0.00002 -0.00002 -0.00003 0.00006 -0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00004 -0.00003 0.00007 -0.00002 -0.00001 0.00003 -0.00001 -0.00009 0.00009 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00008 -0.00010 0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00030 0.00017 -0.00006 -0.00018 -0.00002 0.00006 0.00004 0.00012 0.00001 -0.00002 -0.00005 -0.00008 0.00042 0.00027 0.00048 0.00034 -0.00146 -0.00152 -0.00132 -0.00138 0.00016 0.00000 0.00002 -0.00014 -0.00012 -0.00002 0.00002 0.00011 0.00001 0.00005 -0.00007 -0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00026 0.00009 -0.00012 0.00023 -0.00012 -0.00016 0.00000 -0.00004 0.00011 0.00014 -0.00001 0.00002 -0.00024 -0.00058 -0.00018 -0.00052 -0.00004 -0.00011 0.00012 0.00005 -0.00003 -0.00006 -0.00013 -0.00016 0.00002 0.00001 0.00009 0.00007 0.00001 0.00003 0.00004 0.00006 2.41936 2.62719 1.92036 1.92033 2.70139 2.69875 2.75382 2.85548 2.68672 2.68704 2.64536 2.07042 2.64938 2.07281 2.60028 2.08029 2.70352 2.69690 2.79429 2.07302 2.07236 2.06805 2.66877 2.06832 2.66116 2.06937 2.67209 2.07078 2.67633 2.07059 2.07107 2.11009 2.11075 2.06234 2.04424 2.16075 2.07819 2.16259 2.04981 2.07076 2.12223 2.08804 2.07291 2.12942 2.07223 2.08154 2.23867 2.03481 2.00971 2.10443 2.11056 2.06819 2.08045 2.11758 2.08514 2.10455 2.09502 2.08361 2.09774 2.09665 2.08880 2.10119 2.10736 2.07457 2.10399 2.10700 2.07213 2.10945 2.05146 2.12228 2.09823 2.09115 2.09381 2.09508 2.09390 2.09420 2.08885 2.09612 2.09821 3.14082 -0.00079 0.00052 -3.14109 -0.00005 -3.14078 3.14081 0.00008 -0.00001 3.14132 -3.14090 0.00043 0.00391 -3.13636 -3.13843 0.00449 -3.04161 0.10526 0.09084 -3.04547 3.13321 0.00358 0.00086 -3.12876 -3.13717 0.00176 -0.00423 3.13471 0.00004 -3.14127 3.14077 -0.00053 0.00008 3.14144 -3.14125 0.00011 -3.13271 -0.00359 0.00757 3.13669 -3.14157 -0.00027 0.00004 3.14134 3.14152 0.00016 -0.00009 -3.14145 0.02659 -3.10275 -3.12040 0.03344 0.00321 -3.13676 3.13306 -0.00691 0.00352 -3.13873 -3.13530 0.00563 -0.00395 3.13974 3.13602 -0.00347 0.00060 3.14010 -3.14033 -0.00084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000007 0.005263 0.001060 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.884677e-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 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 12 13 13 14 14 15 15 16 16 17 9 8 29 30 5 6 7 9 13 14 10 18 11 19 12 20 10 11 12 21 22 23 15 24 16 25 17 26 17 27 28 1.2802 1.3902 1.0162 1.0162 1.4295 1.4281 1.4573 1.5111 1.4217 1.4219 1.3999 1.0956 1.402 1.0969 1.376 1.1008 1.4306 1.4271 1.4787 1.097 1.0966 1.0944 1.4123 1.0945 1.4082 1.0951 1.414 1.0958 1.4163 1.0957 1.096 -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 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 8 8 29 5 5 6 9 9 13 3 3 10 3 3 11 3 3 12 2 2 10 1 1 4 5 5 8 6 6 8 7 7 9 4 4 15 4 4 16 13 13 17 14 14 17 15 15 16 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 29 30 30 6 7 7 13 14 14 10 18 18 11 19 19 12 20 20 10 11 11 4 12 12 8 21 21 8 22 22 9 23 23 15 24 24 16 25 25 17 26 26 17 27 27 16 28 28 120.8976 120.9363 118.166 117.1262 123.8011 119.0727 123.9088 117.442 118.6471 121.5948 119.6371 118.7681 122.0062 118.7302 119.2637 128.2683 116.5876 115.144 120.5759 120.9268 118.4973 119.2012 121.3336 119.4645 120.5829 120.0345 119.3826 120.1926 120.1279 119.6794 120.3846 120.7484 118.863 120.5487 120.724 118.7238 120.8622 117.5417 121.5959 120.22 119.8131 119.9667 120.0385 119.9728 119.9887 119.6827 120.0986 120.2186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 D67 29 29 30 30 6 6 7 7 5 5 7 7 5 5 6 6 13 13 14 14 9 9 14 14 9 9 13 13 3 3 18 18 3 3 19 19 3 3 20 20 2 2 11 11 2 2 10 10 1 1 4 4 4 4 24 24 4 4 25 25 13 13 26 26 14 14 27 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 10 11 10 11 10 18 10 18 11 19 11 19 12 20 12 20 1 12 1 12 15 24 15 24 16 25 16 25 8 21 8 21 8 22 8 22 9 23 9 23 5 21 5 21 6 22 6 22 7 23 7 23 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 179.939 -0.055 0.033 -179.9609 -0.0019 -179.9571 179.9524 -0.0028 -0.001 179.9854 -179.9576 0.0288 0.2001 -179.7157 -179.8464 0.2378 -174.188 6.1183 5.2798 -174.4138 179.5101 0.2051 0.0482 -179.2568 -179.74 0.1022 -0.2432 179.599 0.0014 -179.9843 179.957 -0.0288 0.0044 179.993 -179.9819 0.0067 -179.4758 -0.2108 0.441 179.706 -179.9921 -0.0063 0.0019 179.9878 179.9892 0.0006 -0.0048 -179.9934 1.5375 -177.7412 -178.7755 1.9458 0.186 -179.7171 179.5047 -0.3984 0.2036 -179.8326 -179.6322 0.3316 -0.2274 179.8938 179.6755 -0.2032 0.0339 179.9125 -179.9299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1665999999999 AuxInfo=1/0/N:17,15,16,13,14,5,6,7,10,11,12,3,4,8,9,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:30O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3;s3;s2;s1s4;s5s8;s6s8;s7s9;s4;s4;s13;s14;s15s16;s5;s6;s7;s10;s11;s12;s13;s14;s15;s16;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.509495 0.000000 4.290770 4.221672 0.000000 2.366868 9.026308 5.026101 0.000000 5.194052 3.706427 1.408431 5.367538 0.000000 5.112986 3.705492 1.411175 6.230620 2.424435 0.000000 2.833205 5.681743 1.460659 3.775294 2.512637 2.476372 0.000000 7.104537 1.405775 2.817544 7.673421 2.422946 2.422718 4.277844 0.000000 1.217415 8.009444 3.841585 1.500153 4.476058 4.922756 2.456200 6.616863 0.000000 6.545418 2.442488 2.438128 6.737517 1.390005 2.804570 3.786033 1.413865 5.863276 0.000000 6.479583 2.442798 2.439138 7.448854 2.804965 1.388597 3.760893 1.415263 6.213229 2.448640 0.000000 2.368562 6.573453 2.495969 2.534785 3.000307 3.738969 1.345511 5.193462 1.479032 4.388044 4.926714 0.000000 3.546173 9.005912 5.314613 1.401188 5.410278 6.576712 4.289929 7.729599 2.529025 6.693290 7.674466 3.023072 0.000000 2.900678 10.227063 6.192751 1.402208 6.551187 7.366693 4.892036 8.864853 2.497330 7.921587 8.613781 3.716809 2.428053 0.000000 4.725763 10.183801 6.650549 2.422128 6.613012 7.940090 5.671669 8.954756 3.806693 7.838080 8.995151 4.379874 1.397576 2.798634 0.000000 4.265983 11.273533 7.368548 2.424155 7.570501 8.603816 6.138399 9.947056 3.786706 8.904997 9.805965 4.882829 2.801166 1.397594 2.424267 0.000000 5.015004 11.253537 7.564859 2.796583 7.596799 8.854681 6.464510 9.986798 4.296419 8.867503 9.975255 5.149668 2.423114 2.421288 1.399286 1.398617 0.000000 5.036969 4.585755 2.165949 4.761117 1.092175 3.415793 2.740652 3.411384 4.128784 2.147243 3.897135 2.702437 4.689313 5.913963 5.788850 6.813627 6.759121 0.000000 4.886616 4.584567 2.168830 6.363773 3.415594 1.092138 2.680733 3.411232 4.952097 3.896706 2.145662 4.021168 6.847601 7.429408 8.240600 8.729284 9.085552 4.320249 0.000000 2.527943 6.219013 2.175767 4.125994 3.460865 2.636434 1.102292 4.839319 2.653215 4.611319 4.022410 2.112247 4.839373 5.101359 6.225884 6.431854 6.908639 3.818928 2.371651 0.000000 7.315820 2.682031 3.420140 7.220509 2.150732 3.890864 4.661291 2.175143 6.520202 1.086310 3.435519 5.050566 7.041335 8.380797 8.061249 9.248377 9.104794 2.468892 4.983000 5.570210 0.000000 7.212345 2.681343 3.422044 8.368126 3.891422 2.150206 4.625949 2.176158 7.071961 3.435217 1.086490 5.865663 8.634885 9.514870 9.974740 10.743167 10.949321 4.983595 2.468022 4.693584 4.337710 0.000000 3.289986 6.450608 2.795925 2.670766 2.756052 4.181577 2.138823 5.142498 2.192795 4.096603 5.173083 1.087650 2.763333 3.876080 3.995007 4.828336 4.875860 2.093979 4.690767 3.101362 4.551642 6.196947 0.000000 3.824779 8.220155 4.733769 2.165194 4.762625 5.964634 3.896372 6.988169 2.749360 5.976524 6.979725 2.773732 1.089981 3.417065 2.159015 3.891093 3.410264 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4.315045 2.486810 2.488588 0.000000 9.013231 1.007883 4.785464 9.732404 4.489777 4.007658 6.221918 2.076989 8.624412 3.324548 2.631812 7.231713 9.794345 10.911947 11.015271 12.015650 12.062293 5.438233 4.719929 6.617335 3.654380 2.457359 7.218507 9.024373 11.062331 11.250015 12.940767 13.018288 0.000000 9.046470 1.007842 4.785684 9.369338 4.009663 4.489169 6.232971 2.076929 8.454656 2.632307 3.325128 6.989430 9.286354 10.545351 10.389483 11.523253 11.451836 4.722262 5.437402 6.877224 2.458812 3.653897 6.726538 8.514831 10.804020 10.537217 12.455545 12.337976 1.685347 0.000000 1.4320528 0.1647885 0.1515608 -9.91056 -9.91008 -9.90991 -9.90986 -9.90782 -9.90458 -9.90454 -9.90422 -9.90370 -9.90223 -9.90064 -9.89021 -0.95755 -0.85904 -0.78456 -0.78346 -0.72425 -0.69241 -0.69061 -0.67862 -0.66183 -0.59340 -0.57159 -0.55818 -0.54705 -0.52127 -0.49060 -0.48792 -0.47605 -0.45144 -0.43687 -0.41572 -0.40623 -0.40384 -0.39273 -0.38602 -0.38127 -0.37570 -0.36475 -0.35654 -0.34743 -0.33655 -0.32260 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4.333765 4.360685 2.510981 2.515525 0.000000 9.067788 1.016208 4.870082 9.953163 4.554688 4.061187 6.299894 2.101508 8.744879 3.375516 2.668875 7.380713 10.050192 11.222187 11.365880 12.412003 12.481930 5.499641 4.771869 6.701694 3.700479 2.480075 7.384574 9.223228 11.323658 11.606096 13.375303 13.488823 0.000000 9.153684 1.016193 4.865445 9.613083 4.056272 4.550152 6.311911 2.101885 8.595300 2.664815 3.375582 7.139815 9.467268 10.968066 10.686592 12.034460 11.911135 4.754523 5.504064 6.968581 2.467474 3.708609 6.886256 8.531086 11.235962 10.774841 13.057874 12.853907 1.743623 0.000000 1.5573337 0.1565788 0.1423500 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= 190 190 190 190 190 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 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= 8256 NPrTT= 42591 LenC2= 6952 LenP2D= 22824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.68D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 189 189 189 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -708.136282312067 -708.232752829057 -0.096470516991 -708.320375604861 -0.087622775804 -706.148153606099 2.172221998762 -708.180096240760 -2.031942634660 -708.403047845794 -0.222951605035 -708.412637233011 -0.009589387216 -708.415361885532 -0.002724652521 -708.415579901997 -0.000218016465 -708.415582777921 -0.000002875924 -708.415647998359 -0.000065220439 -708.415647788060 0.000000210300 -708.415648388920 -0.000000600860 -708.415648435617 -0.000000046697 -708.415648459377 -0.000000023761 -708.415648461885 -0.000000002508 -708.415648461932 -0.000000000047 -708.415648461955 -0.000000000023 -708.415648461959 -0.000000000004 -708.415648462 19 7.055930971754e+02 -3.667098583675e+03 1.243961720565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.87123993e+00 1.47549553e+00 3.92060696e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006742131 -0.081685901 0.000540745 -0.008569928 -0.005251348 0.005853352 -0.013253979 -0.009710951 -0.001146574 0.008060321 -0.005751771 0.002016590 -0.003725455 0.008672508 0.003013654 -0.000272718 -0.007526316 -0.000528951 0.027174033 -0.009261137 -0.002655273 0.017675124 0.005831909 -0.004694840 0.006155749 0.069445504 0.000621881 -0.001965456 0.001331734 0.000015239 0.003285477 0.001145775 -0.000329889 -0.022381786 0.006734816 0.000447156 0.006069792 0.005852138 -0.002658246 -0.003767493 -0.008187436 0.004380583 -0.000257358 0.008068048 -0.006122207 -0.006651686 -0.004881376 0.005536724 -0.009017601 0.007003980 -0.000680666 -0.000719543 0.001589959 0.001068376 -0.001413925 -0.002833529 -0.000578248 -0.004125679 0.001883011 -0.000366449 0.002031157 0.006315337 0.001716994 0.005803101 -0.002836757 -0.001581032 0.001315050 0.005101869 -0.000287546 0.003434977 0.000938247 -0.002040542 0.001380040 -0.002014004 0.000662237 -0.000451505 0.004104349 -0.003020957 -0.003888571 -0.001097793 0.002695566 -0.003862344 0.002693033 -0.000091987 0.008571102 -0.007920466 -0.004408854 0.000111236 0.012246570 0.002623167 0.081685901 0.012944310 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -708.429424133536 -708.429467972279 -0.000043838744 -708.429467825860 0.000000146420 -708.429468095546 -0.000000269687 -708.429468174411 -0.000000078865 -708.429468182054 -0.000000007643 -708.429468182135 -0.000000000080 -708.429468182153 -0.000000000018 -708.429468182159 -0.000000000006 -708.429468182 9 7.047537037240e+02 -3.639106067198e+03 1.230544168113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 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 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 -18.725428 -14.028318 -9.968554 -9.967352 -9.915811 -9.914552 -9.914212 -9.914159 -9.911700 -9.911158 -9.910960 -9.910039 -9.909736 -9.907917 -9.905331 -9.899937 -9.895358 -0.917940 -0.859727 -0.777868 -0.775045 -0.717646 -0.687630 -0.686338 -0.674007 -0.659489 -0.593181 -0.570113 -0.558130 -0.543655 -0.519034 -0.492513 -0.490038 -0.475549 -0.454819 -0.436255 -0.414199 -0.404093 -0.398413 -0.390496 -0.383191 -0.375241 -0.371784 -0.357328 -0.352362 -0.347512 -0.335458 -0.320713 -0.312964 -0.306424 -0.302558 -0.297818 -0.291328 -0.236118 -0.236000 -0.227176 -0.221098 -0.184760 -0.178870 -0.098364 -0.050256 -0.043193 -0.035345 0.002322 0.042790 0.046880 0.079590 0.088979 0.091306 0.106492 0.115471 0.121590 0.129264 0.133058 0.139931 0.146478 0.150940 0.159335 0.165901 0.174223 0.187480 0.207450 0.210636 0.219255 0.228441 0.235757 0.247623 0.255016 0.260219 0.267076 0.273136 0.278407 0.282829 0.291312 0.296694 0.298574 0.314519 0.323262 0.324079 0.330654 0.336759 0.340493 0.347527 0.353188 0.357089 0.365730 0.369601 0.372809 0.378675 0.386461 0.391246 0.392955 0.401728 0.408488 0.409150 0.418922 0.423051 0.425763 0.428747 0.433715 0.443658 0.450052 0.472628 0.476508 0.480482 0.493860 0.500109 0.507054 0.512578 0.532513 0.539895 0.558188 0.576380 0.597050 0.613394 0.624669 0.634271 0.647075 0.657174 0.670121 0.682627 0.714359 0.721279 0.737525 0.744147 0.788207 0.792325 0.826981 0.843164 0.887554 0.892081 0.912099 0.918411 0.932808 0.949979 0.954622 0.973896 0.982382 1.012083 1.028982 1.037975 1.048010 1.057014 1.111309 1.128410 1.140801 1.150551 1.174513 1.204691 1.228003 1.255637 1.304407 1.336622 1.389657 1.396207 1.455368 1.474624 1.520664 1.689877 22.255438 22.396985 22.492476 22.517201 22.555696 22.565123 22.574784 22.607739 22.651837 22.686388 22.705654 22.717054 22.759347 22.780855 22.798084 31.472951 41.572720 29.117593 22.046858 15.957755 15.955885 15.954466 15.954431 15.954826 15.954844 15.954689 15.953579 15.953786 15.954678 15.956032 15.955676 15.955680 15.954341 15.953022 2.582772 1.860117 1.548179 1.510097 1.622951 1.628646 1.616411 1.617500 1.703993 1.628185 1.387037 1.564802 1.480148 1.499284 1.351002 1.229513 1.303180 1.328434 1.312959 1.415601 1.297979 1.400098 1.423965 1.226960 1.431183 1.195186 1.032233 1.664768 1.223059 1.587805 1.518949 1.106299 1.529666 1.371118 1.273880 1.537526 1.133080 1.325735 1.161181 1.392550 2.343615 1.521064 1.639784 1.425304 1.406944 1.404803 1.655036 1.278200 1.713100 1.207857 1.169066 1.181219 1.689825 1.254643 1.810442 1.271711 1.142709 1.212263 1.299738 1.381983 1.403007 1.417050 1.305365 1.276450 1.334681 1.446780 1.102386 1.260995 1.596398 1.324756 1.456282 1.280493 1.044648 1.290291 1.332422 1.255532 1.435722 1.352734 1.309268 1.397351 1.403884 1.757466 1.373719 1.980763 1.689931 1.785094 1.498868 1.576037 1.890548 1.739589 1.454983 2.151707 1.691324 1.622312 1.583606 1.529007 2.041775 1.971358 1.905616 2.325214 1.599443 2.089345 2.383848 2.128151 1.990315 1.679705 2.180235 1.555104 1.781041 1.556663 2.050781 2.087513 1.659020 2.408751 2.493138 2.769481 2.471169 2.517688 3.392337 2.174698 2.463423 2.539958 2.256751 2.340846 2.152193 2.503806 2.389370 2.401448 2.772664 2.681113 2.502963 2.399065 2.997513 2.871227 2.898392 2.826632 2.979037 2.895106 2.947739 2.800285 2.906812 2.972398 2.954086 3.004955 2.911238 2.972407 2.801642 2.698209 2.603552 2.829723 2.587794 2.672507 2.791323 2.687075 2.748053 2.739559 3.126104 3.012744 3.111908 2.877087 2.899393 5.161475 57.413158 57.407913 57.409598 57.412287 57.405950 57.406602 57.401981 57.398600 57.396760 57.396847 57.392512 57.395000 57.390299 57.380479 57.389250 80.071076 105.844516 7.047537037240D+02 PT2391.700S Sun Jan 7 11:46:29 2018 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 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.197726 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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 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13253 0.85918 0.97276 0.86931 1.33709 1.04368 0.98483 0.47180 0.22321 0.36978 1.15903 0.83140 0.81256 0.75671 0.95649 0.98219 1.21502 0.19298 0.21796 0.55754 1.17432 0.81397 0.75219 0.41905 0.91130 0.90594 0.80168 -0.13689 -0.36927 0.21905 1.17440 0.81382 0.75494 0.47361 0.91097 0.90934 0.77271 -0.09804 -0.21972 0.21951 1.17440 0.81399 0.75337 0.56058 0.93316 0.92729 0.74452 0.11809 0.10630 0.23552 1.17442 0.81400 0.75553 0.55625 0.92143 0.93997 0.73813 0.07152 0.16838 0.24258 1.17444 0.81386 0.75953 0.57120 0.92564 0.96357 0.69801 -0.01679 0.18508 0.21292 1.17446 0.81409 0.77120 0.31734 0.84150 0.94071 0.76631 -0.07965 -0.21818 0.17978 1.17459 0.81375 0.78594 0.36954 0.93427 0.85477 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C C C C C C C C H H H H H H H H H H H H H -0.264169 -0.681877 0.508653 0.288460 -0.367223 -0.382205 -0.287462 0.492455 0.097272 -0.421417 -0.428415 -0.321792 -0.343885 -0.354890 -0.250519 -0.234426 -0.231713 0.225254 0.236591 0.270530 0.219440 0.221295 0.203621 0.217358 0.280158 0.225461 0.229095 0.229133 0.312855 0.312361 0.00000 2.16552846e+00 1.65315695e+00 -1.07311629e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5042 4.2019 -0.2728 6.9301 -48.7052 -92.9407 -107.7889 -0.7853 -0.1057 -1.1573 34.4398 -9.7957 -24.6440 -0.7853 -0.1057 -1.1573 218.4858 24.7449 -14.6850 31.7381 44.9274 -1.7182 -8.5307 -7.8578 -8.3085 2.3496 -5643.5222 -906.6334 -129.8154 235.7201 -23.6192 1.6897 27.1289 6.4932 37.6905 -1319.3753 -1640.0058 -194.5857 -23.1477 10.1717 9.4101 0 -708.4294682 4.685E-9 1.562E-5 25.6051139,-7.2829004,-18.3222135,-0.5838855,-0.0785543,-0.860427 C01 [X(C15H13N1O1)] 2.1655285 1.653157 -0.1073116 @ 0.000002133 -0.000069100 0.000000764 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0.000003776 0.000008126 -0.000001230 -0.000005616 0.000006254 0.000003512 -0.000001164 210.1665999999999 AuxInfo=1/0/N:17,15,16,13,14,5,6,7,10,11,12,3,4,8,9,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:30O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3;s3;s2;s1s4;s5s8;s6s8;s7s9;s4;s4;s13;s14;s15s16;s5;s6;s7;s10;s11;s12;s13;s14;s15;s16;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000227773 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,5,6,7,10,11,12,3,4,8,9,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:30O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3;s3;s2;s1s4;s5s8;s6s8;s7s9;s4;s4;s13;s14;s15s16;s5;s6;s7;s10;s11;s12;s13;s14;s15;s16;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4052.inp" -scrdir="/scratch/" chk=000227773-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000227773 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000106 0.000019 0.112447 0.031611 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.762144e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 995.3787359730 196 460 196 59 59 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 0 210.1665999999999 AuxInfo=1/0/N:17,15,16,13,14,5,6,7,10,11,12,3,4,8,9,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:30O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3;s3;s2;s1s4;s5s8;s6s8;s7s9;s4;s4;s13;s14;s15s16;s5;s6;s7;s10;s11;s12;s13;s14;s15;s16;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.547604 0.000000 4.293971 4.266941 0.000000 2.410399 9.234233 5.130876 0.000000 5.291325 3.727291 1.429514 5.558146 0.000000 5.067868 3.726230 1.428121 6.329644 2.438176 0.000000 2.842133 5.723244 1.457250 3.844138 2.546538 2.487092 0.000000 7.159673 1.390228 2.876724 7.879363 2.458505 2.452512 4.333064 0.000000 1.280205 8.106421 3.874862 1.511113 4.579952 4.948031 2.477565 6.723320 0.000000 6.633711 2.450082 2.469810 6.949637 1.399868 2.815171 3.823376 1.430639 5.973761 0.000000 6.459380 2.451297 2.475380 7.588614 2.824212 1.401993 3.788715 1.427145 6.266238 2.455964 0.000000 2.407142 6.692089 2.549671 2.582295 3.106599 3.800342 1.376018 5.321735 1.478704 4.503886 5.015263 0.000000 3.720604 9.233975 5.448580 1.421747 5.509877 6.792644 4.410477 7.949144 2.588806 6.829834 7.911552 3.036374 0.000000 2.796860 10.545355 6.359798 1.421913 6.913534 7.451837 4.983142 9.174230 2.507136 8.311401 8.770732 3.854562 2.445724 0.000000 4.869694 10.518398 6.842327 2.461085 6.812781 8.198769 5.822063 9.267374 3.872753 8.086769 9.295540 4.447629 1.412261 2.821420 0.000000 4.204299 11.684461 7.585944 2.461564 7.989168 8.750270 6.265015 10.335336 3.817274 9.370033 10.034534 5.040344 2.826178 1.408232 2.447154 0.000000 5.067798 11.676726 7.798111 2.846599 7.949972 9.083587 6.622238 10.381395 4.356050 9.275259 10.273271 5.283853 2.450330 2.446557 1.414009 1.416257 0.000000 5.208731 4.600908 2.189261 4.997249 1.095615 3.438080 2.793984 3.442986 4.278695 2.153196 3.919747 2.831960 4.717818 6.401098 5.942522 7.349374 7.157787 0.000000 4.778666 4.609408 2.179140 6.414693 3.433456 1.096883 2.681670 3.442651 4.940610 3.912054 2.161528 4.056807 7.087630 7.385279 8.498386 8.745484 9.242974 4.348664 0.000000 2.433324 6.265276 2.184357 4.110320 3.500729 2.657030 1.100846 4.899973 2.606690 4.654111 4.057954 2.095837 4.964825 5.010565 6.347560 6.381000 6.956446 3.875983 2.379522 0.000000 7.446147 2.686885 3.460612 7.470426 2.168019 3.912173 4.711658 2.188647 6.659627 1.097002 3.450507 5.182588 7.151660 8.869187 8.305984 9.822371 9.576404 2.476246 5.009056 5.625456 0.000000 7.163517 2.695333 3.464707 8.498257 3.920857 2.170636 4.657439 2.188440 7.116006 3.452743 1.096649 5.954163 8.909791 9.617424 10.305792 10.920744 11.235805 5.016395 2.488639 4.730514 4.361098 0.000000 3.369276 6.588015 2.845366 2.773629 2.862762 4.247910 2.151939 5.283798 2.224069 4.224124 5.272973 1.094358 2.675260 4.178607 4.031802 5.152726 5.097863 2.223910 4.734423 3.086721 4.697086 6.301110 0.000000 4.101985 8.365090 4.837388 2.193028 4.674869 6.238953 4.033695 7.129772 2.841266 5.931749 7.240549 2.716107 1.094513 3.446728 2.162906 3.920456 3.432485 3.790226 6.683801 4.790867 6.166823 8.281251 2.007406 0.000000 2.404580 10.724871 6.468503 2.158931 7.223441 7.401917 5.027034 9.337307 2.650630 8.617732 8.772275 4.120869 3.425476 1.095066 3.916106 2.190476 3.449827 6.860615 7.175740 4.814340 9.282114 9.530252 4.686389 4.337834 0.000000 5.845393 10.708733 7.318713 3.451409 7.081624 8.719376 6.456986 9.529732 4.760832 8.260392 9.713560 5.096454 2.175802 3.917224 1.095813 3.441094 2.179026 6.114820 9.129964 7.103819 8.336781 10.760868 4.479805 2.483104 5.011858 0.000000 4.842061 12.675835 8.522235 3.452137 9.004824 9.624942 7.155990 11.314263 4.680797 10.393980 10.942447 5.997243 3.921887 2.173808 3.440794 1.095710 2.181202 8.403177 9.535879 7.157196 10.878441 11.789557 6.193514 5.016156 2.529429 4.347665 0.000000 6.136606 12.661622 8.854509 3.942564 8.941617 10.157252 7.704979 11.387416 5.451859 10.240427 11.327637 6.357565 3.443129 3.440337 2.180568 2.183881 1.095965 8.102793 10.334454 8.052304 10.480219 12.302693 6.111233 4.333765 4.360685 2.510981 2.515525 0.000000 9.067787 1.016208 4.870082 9.953162 4.554688 4.061186 6.299893 2.101508 8.744879 3.375516 2.668875 7.380712 10.050192 11.222187 11.365879 12.412003 12.481929 5.499640 4.771868 6.701693 3.700479 2.480075 7.384573 9.223227 11.323657 11.606096 13.375303 13.488823 0.000000 9.153684 1.016193 4.865446 9.613083 4.056272 4.550152 6.311911 2.101885 8.595300 2.664815 3.375582 7.139815 9.467269 10.968065 10.686591 12.034460 11.911135 4.754522 5.504064 6.968580 2.467474 3.708609 6.886256 8.531086 11.235961 10.774841 13.057874 12.853907 1.743622 0.000000 C15H13NO 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 0 210.1665999999999 AuxInfo=1/0/N:17,15,16,13,14,5,6,7,10,11,12,3,4,8,9,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:30O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3;s3;s2;s1s4;s5s8;s6s8;s7s9;s4;s4;s13;s14;s15s16;s5;s6;s7;s10;s11;s12;s13;s14;s15;s16;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5573336 0.1565788 0.1423500 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= 8256 NPrTT= 42591 LenC2= 6952 LenP2D= 22824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.68D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 189 189 189 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -708.160549716230 -708.247226941095 -0.086677224865 -708.286318783519 -0.039091842424 -706.164830762950 2.121488020569 -708.204680720455 -2.039849957504 -708.407936683955 -0.203255963500 -708.422856738359 -0.014920054404 -708.428963583455 -0.006106845097 -708.429450421640 -0.000486838185 -708.429460594706 -0.000010173066 -708.429463273725 -0.000002679019 -708.429463918483 -0.000000644759 -708.429463830956 0.000000087527 -708.429464063658 -0.000000232702 -708.429464124489 -0.000000060830 -708.429464150819 -0.000000026330 -708.429464151701 -0.000000000883 -708.429464151750 -0.000000000048 -708.429464151769 -0.000000000019 -708.429464152 19 7.047537364115e+02 -3.639106197808e+03 1.230544261271e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 402653184 MDV= 216146180 LenX= 216146180 LenY= 216107323 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= 19306 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202071. 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= 19306 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= 8.69D-15 1.08D-09 XBig12= 1.85D+03 3.76D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.69D-15 1.08D-09 XBig12= 3.47D+02 4.19D+00. 90 vectors produced by pass 2 Test12= 8.69D-15 1.08D-09 XBig12= 1.23D+00 1.92D-01. 90 vectors produced by pass 3 Test12= 8.69D-15 1.08D-09 XBig12= 8.00D-04 3.58D-03. 65 vectors produced by pass 4 Test12= 8.69D-15 1.08D-09 XBig12= 1.36D-07 3.73D-05. 12 vectors produced by pass 5 Test12= 8.69D-15 1.08D-09 XBig12= 1.35D-11 4.04D-07. 2 vectors produced by pass 6 Test12= 8.69D-15 1.08D-09 XBig12= 2.24D-15 4.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 439 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 420.473 10.678 176.121 1.509 0.436 67.156 830.898 64.866 408.269 3.785 1.057 98.334 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1435.400S Sun Jan 7 11:52:44 2018 -18.72543 -14.02832 -9.96855 -9.96735 -9.91581 -9.91455 -9.91421 -9.91416 -9.91170 -9.91115 -9.91096 -9.91004 -9.90973 -9.90792 -9.90533 -9.89994 -9.89536 -0.91794 -0.85973 -0.77787 -0.77504 -0.71765 -0.68763 -0.68634 -0.67401 -0.65949 -0.59318 -0.57011 -0.55813 -0.54365 -0.51903 -0.49251 -0.49004 -0.47555 -0.45482 -0.43625 -0.41420 -0.40409 -0.39841 -0.39050 -0.38319 -0.37524 -0.37178 -0.35733 -0.35236 -0.34751 -0.33546 -0.32071 -0.31296 -0.30642 -0.30256 -0.29782 -0.29133 -0.23612 -0.23600 -0.22717 -0.22110 -0.18476 -0.17887 -0.09837 -0.05026 -0.04319 -0.03535 0.00232 0.04279 0.04688 0.07959 0.08898 0.09131 0.10649 0.11548 0.12159 0.12926 0.13306 0.13993 0.14648 0.15094 0.15934 0.16590 0.17422 0.18748 0.20745 0.21064 0.21926 0.22844 0.23576 0.24763 0.25501 0.26023 0.26708 0.27317 0.27841 0.28283 0.29132 0.29672 0.29857 0.31451 0.32325 0.32408 0.33066 0.33677 0.34049 0.34753 0.35319 0.35707 0.36573 0.36960 0.37281 0.37868 0.38647 0.39124 0.39296 0.40172 0.40851 0.40915 0.41892 0.42305 0.42576 0.42874 0.43372 0.44366 0.45005 0.47262 0.47651 0.48047 0.49386 0.50011 0.50706 0.51257 0.53252 0.53989 0.55819 0.57639 0.59705 0.61339 0.62467 0.63427 0.64707 0.65718 0.67012 0.68263 0.71436 0.72128 0.73752 0.74414 0.78821 0.79231 0.82699 0.84316 0.88756 0.89208 0.91210 0.91840 0.93281 0.94999 0.95464 0.97391 0.98238 1.01209 1.02897 1.03797 1.04804 1.05701 1.11131 1.12840 1.14081 1.15055 1.17451 1.20468 1.22801 1.25565 1.30440 1.33662 1.38966 1.39620 1.45537 1.47463 1.52066 1.68989 22.25544 22.39699 22.49248 22.51720 22.55570 22.56512 22.57478 22.60774 22.65184 22.68639 22.70565 22.71705 22.75935 22.78086 22.79808 31.47295 41.57272 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 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.264179 -0.681876 0.508657 0.288521 -0.367230 -0.382198 -0.287468 0.492457 0.097317 -0.421411 -0.428416 -0.321771 -0.343964 -0.354952 -0.250525 -0.234462 -0.231688 0.225254 0.236589 0.270529 0.219438 0.221295 0.203609 0.217362 0.280190 0.225472 0.229111 0.229124 0.312856 0.312361 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 O N C C C C C C C C C C C C C C C -0.264179 -0.056659 0.508657 0.288521 -0.141976 -0.145610 -0.016939 0.492457 0.097317 -0.201973 -0.207121 -0.118162 -0.126602 -0.074762 -0.025053 -0.005351 -0.002564 0.00000 -2.17161704e+00 -1.64832486e+00 3.56915084e-02 4.20472630e+02 1.06777895e+01 1.76120896e+02 1.50933073e+00 4.36474352e-01 6.71561095e+01 -4.5338 0.0002 0.0006 0.0010 3.9839 8.3141 15.2653 32.5359 50.9956 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0545 32.4892 50.9878 71.0870 113.7582 167.9131 185.5757 204.3185 209.2436 293.6327 363.6692 369.5282 400.8489 403.6064 414.0216 415.7012 418.3164 444.1138 495.8921 517.0358 530.7860 614.3608 637.7755 652.6304 675.8168 695.7904 739.0935 763.6237 792.2644 815.4926 823.5180 832.2825 853.1265 876.2965 881.4310 939.2911 950.9508 960.8923 987.2224 989.2940 996.4071 1009.8276 1013.4077 1015.9884 1020.0458 1038.8621 1085.0139 1132.3340 1170.8580 1183.6580 1192.0802 1217.7878 1227.4828 1294.2297 1310.3491 1329.8237 1331.1928 1348.0951 1384.7515 1388.0103 1431.5211 1452.9972 1478.7118 1508.9663 1522.2467 1564.1687 1587.2380 1607.9352 1622.0401 1635.9334 1648.3053 3091.2103 3118.9401 3120.4075 3124.2431 3134.5911 3141.4914 3143.9851 3149.1293 3152.2822 3159.3188 3168.0245 3559.6336 3699.5479 3.6436 4.3427 5.2036 6.2760 3.8702 4.7946 4.7274 6.5711 3.0610 5.6589 3.0343 3.3106 2.7345 1.0728 1.3285 2.4788 5.1700 3.6021 6.1047 2.3133 5.1944 6.4227 6.7333 6.8797 3.5933 1.5863 2.9895 5.5252 2.0554 1.2799 5.6964 1.8225 1.2945 1.8520 4.4899 1.4556 1.3839 1.3612 1.4045 5.6273 2.7815 1.3184 1.2680 2.6006 1.6676 2.1354 1.6406 1.2697 1.0670 1.1504 1.1123 2.5166 1.4918 1.4713 1.7452 2.1381 1.3299 2.4788 8.7842 3.9434 2.3444 4.1733 2.2707 8.0845 3.1572 6.2494 6.1381 5.9485 5.7070 2.1255 1.8214 1.0889 1.0872 1.0873 1.0848 1.0885 1.0958 1.0927 1.0957 1.0925 1.0938 1.1000 1.0451 1.1040 0.0004 0.0027 0.0080 0.0187 0.0295 0.0796 0.0959 0.1616 0.0790 0.2875 0.2364 0.2663 0.2589 0.1030 0.1342 0.2524 0.5330 0.4186 0.8845 0.3644 0.8622 1.4283 1.6137 1.7265 0.9670 0.4525 0.9622 1.8983 0.7601 0.5015 2.2761 0.7438 0.5551 0.8379 2.0552 0.7567 0.7373 0.7405 0.8065 3.2449 1.6270 0.7921 0.7673 1.5816 1.0223 1.3578 1.1379 0.9592 0.8618 0.9496 0.9312 2.1989 1.3243 1.4521 1.7655 2.2277 1.3886 2.6542 9.9242 4.4761 2.8305 5.1911 2.9254 10.8458 4.3105 9.0085 9.1111 9.0613 8.8467 3.3516 2.9156 6.1303 6.2314 6.2374 6.2385 6.3012 6.3718 6.3637 6.4024 6.3959 6.4322 6.5046 7.8020 8.9027 0.3651 1.6404 1.0125 0.0063 0.9844 0.4893 1.2999 0.4485 3.1933 11.9723 9.2838 1.9963 0.4981 35.9257 221.4603 50.6357 8.6982 4.9825 17.1419 16.2995 26.2620 0.7611 0.2767 20.5915 6.3473 57.6229 10.5074 1.6396 61.9129 0.6329 6.2981 76.7315 1.3748 5.0853 6.7958 0.5678 4.6393 0.2705 1.7227 1.3839 1.1422 4.9806 33.3006 63.9984 18.1118 47.1219 10.6830 17.1179 14.7099 187.0099 50.2785 209.4556 26.6057 14.5829 86.9066 106.4481 85.1162 19.3281 3.2088 65.3156 0.2345 38.9108 4.2639 598.5527 105.8265 19.8652 90.7253 97.8496 740.9614 25.9555 227.3447 1.3160 2.6136 30.3095 1.0388 10.5782 24.1186 20.6630 3.6363 21.4665 39.8204 28.8941 185.9169 23.9642 8 7 6 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