Gaussian 09 GINC-KIMIK2035 CBGUSER 000138272 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.1177 0 1 AuxInfo=1/0/N:10,11,8,9,4,5,3,1,2,6,7/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,10.3,11.3/rA:23CCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2s6;s6;s7;s8;s9s10;s1;s2;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3524.inp" -scrdir="/scratch/" chk=000138272.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000138272 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 2 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 3 4 6 12 3 5 7 13 14 15 5 16 17 18 19 7 8 9 10 20 11 21 11 22 23 1.5416 1.5428 1.5097 1.0905 1.5416 1.5427 1.5097 1.0906 1.0978 1.0959 1.5563 1.0954 1.0958 1.0958 1.0955 1.4072 1.3777 1.3776 1.3976 1.0834 1.3976 1.0835 1.41 1.0871 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 3 3 3 5 5 7 1 1 1 2 2 14 1 1 1 5 5 16 2 2 2 4 4 18 1 1 7 2 2 6 6 6 10 7 7 11 8 8 11 9 9 10 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 6 12 6 12 12 5 7 13 7 13 13 2 14 15 14 15 15 5 16 17 16 17 17 4 18 19 18 19 19 7 8 8 6 9 9 10 20 20 11 21 21 11 22 22 10 23 23 100.7665 98.4432 115.8575 107.5728 116.4632 115.366 100.7631 98.4418 115.8632 107.5701 116.4611 115.3691 95.0309 113.1026 113.0337 113.098 113.0345 109.0816 103.4406 112.7708 110.8628 111.4746 109.7776 108.4542 103.4486 110.8627 112.7749 109.7727 111.4721 108.4499 106.6756 131.6617 121.6395 106.6783 131.6614 121.6375 117.2877 121.6786 121.0336 117.2944 121.6753 121.0301 121.0707 119.6046 119.324 121.0672 119.6081 119.324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 4 4 4 6 6 6 12 12 12 3 3 3 6 6 6 12 12 12 3 3 4 4 12 12 5 5 5 7 7 7 13 13 13 3 3 3 7 7 7 13 13 13 3 3 5 5 13 13 1 1 1 16 16 16 17 17 17 1 1 8 8 1 1 7 7 2 2 6 6 6 6 20 20 7 7 21 21 8 8 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 2 14 15 2 14 15 2 14 15 5 16 17 5 16 17 5 16 17 7 8 7 8 7 8 1 14 15 1 14 15 1 14 15 4 18 19 4 18 19 4 18 19 6 9 6 9 6 9 2 18 19 2 18 19 2 18 19 2 9 2 9 10 20 10 20 11 21 11 21 11 22 11 22 10 23 10 23 9 23 9 23 56.0818 173.8381 -61.5803 -53.7293 64.0271 -171.3914 -177.3174 -59.5611 65.0205 -35.1858 -155.7518 82.4202 67.3469 -53.2191 -175.0471 -161.383 78.051 -43.777 34.642 -147.1362 -69.5463 108.6756 158.5825 -23.1956 -56.0808 -173.8409 61.5806 53.7264 -64.0336 171.3878 177.3203 59.5602 -65.0183 35.1889 -82.4157 155.7591 -67.3403 175.055 53.2298 161.3895 43.7848 -78.0404 -34.6383 147.126 69.5451 -108.6906 -158.5864 23.1779 -0.0019 118.3623 -121.4531 121.4409 -120.1948 -0.0103 -118.3642 0.0 120.1845 -0.0024 178.4495 -178.4421 0.0098 -178.4437 1.4251 -0.4445 179.4242 178.4453 -1.4189 0.4304 -179.4338 0.4371 -179.8608 -179.4325 0.2695 -0.4325 179.8654 179.4326 -0.2694 0.0 179.7029 -179.7029 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3999 LenP2D= 14642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.90D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00430 0.01212 0.01507 0.01658 0.01830 0.02020 0.02070 0.02074 0.02204 0.02260 0.02261 0.02292 0.03120 0.04016 0.04090 0.04320 0.04358 0.05155 0.05417 0.05509 0.05840 0.06386 0.06514 0.06754 0.07278 0.08480 0.08854 0.10519 0.11638 0.12573 0.15969 0.15999 0.16000 0.16002 0.17867 0.21972 0.21998 0.23143 0.23799 0.24004 0.24606 0.26063 0.27362 0.28881 0.31498 0.34011 0.34148 0.34175 0.34194 0.34206 0.34385 0.34750 0.34979 0.35151 0.35180 0.35576 0.35952 0.38501 0.42932 0.43296 0.46287 0.48310 0.50660 RFO step: Lambda=-1.84400431D-06. 1 2 0.00111680 0.00000100 0.00000099 0.00000073 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.95861 2.97763 2.88821 2.08049 2.95860 2.97763 2.88821 2.08049 2.08559 2.08975 2.97666 2.08495 2.08893 2.08893 2.08495 2.69555 2.65281 2.65282 2.68594 2.07197 2.68594 2.07197 2.67333 2.07165 2.07165 1.75071 1.75052 2.04718 1.85855 1.99489 2.02555 1.75071 1.75052 2.04718 1.85855 1.99489 2.02555 1.64626 1.97397 1.96937 1.97397 1.96937 1.91903 1.80160 1.94920 1.92258 1.96482 1.93999 1.88558 1.80160 1.92257 1.94920 1.93999 1.96482 1.88558 1.85928 2.31303 2.10942 1.85929 2.31303 2.10942 2.06672 2.11613 2.10029 2.06671 2.11613 2.10030 2.10687 2.08986 2.08645 2.10687 2.08985 2.08645 1.00260 3.05140 -1.03962 -0.90050 1.14829 -2.94272 -3.10996 -1.06116 1.13101 -0.62946 -2.74454 1.44328 1.18712 -0.92797 -3.02333 -2.83567 1.33243 -0.76294 0.58931 -2.61170 -1.22740 1.85477 2.81319 -0.38782 -1.00260 -3.05140 1.03962 0.90050 -1.14829 2.94272 3.10996 1.06116 -1.13101 0.62946 -1.44328 2.74454 -1.18712 3.02334 0.92797 2.83567 0.76293 -1.33243 -0.58931 2.61171 1.22740 -1.85476 -2.81318 0.38784 0.00000 2.06059 -2.10446 2.10447 -2.11813 0.00000 -2.06060 -0.00001 2.11812 0.00000 3.09058 -3.09059 -0.00001 -3.09533 0.05690 -0.02010 3.13213 3.09533 -0.05691 0.02012 -3.13212 0.02008 -3.11846 -3.13205 0.01259 -0.02008 3.11845 3.13206 -0.01259 0.00000 -3.13855 3.13854 0.00000 -0.00001 0.00038 -0.00008 -0.00009 -0.00001 0.00038 -0.00008 -0.00009 -0.00003 -0.00005 -0.00019 -0.00008 -0.00013 -0.00013 -0.00008 0.00001 0.00018 0.00018 0.00028 -0.00011 0.00028 -0.00011 0.00010 -0.00001 -0.00001 0.00005 0.00002 -0.00006 -0.00004 0.00003 0.00001 0.00005 0.00002 -0.00006 -0.00004 0.00003 0.00001 -0.00003 0.00002 0.00005 0.00002 0.00005 -0.00010 -0.00001 0.00001 -0.00005 0.00004 0.00004 -0.00003 -0.00001 -0.00005 0.00001 0.00004 0.00004 -0.00003 -0.00001 0.00003 -0.00003 -0.00001 0.00003 -0.00003 0.00009 -0.00005 -0.00004 0.00009 -0.00005 -0.00005 -0.00007 0.00010 -0.00004 -0.00007 0.00010 -0.00004 -0.00003 -0.00001 -0.00009 0.00000 0.00002 -0.00006 0.00001 0.00002 -0.00005 0.00000 -0.00004 0.00002 0.00003 -0.00002 0.00005 0.00003 -0.00002 0.00004 0.00001 0.00001 -0.00003 -0.00004 -0.00004 -0.00005 0.00003 0.00001 0.00009 0.00000 -0.00002 0.00006 -0.00001 -0.00002 0.00005 0.00000 -0.00002 0.00004 -0.00003 -0.00005 0.00002 -0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00003 0.00004 0.00004 0.00004 0.00000 -0.00005 -0.00003 0.00003 -0.00002 0.00000 0.00005 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00022 -0.00015 0.00003 -0.00005 0.00022 -0.00015 0.00003 0.00003 -0.00004 -0.00018 0.00002 0.00003 0.00003 0.00002 0.00008 -0.00005 -0.00005 -0.00007 0.00004 -0.00007 0.00004 -0.00003 0.00000 0.00000 0.00005 -0.00008 0.00023 -0.00007 -0.00023 0.00011 0.00005 -0.00008 0.00023 -0.00007 -0.00023 0.00011 0.00007 0.00004 -0.00020 0.00004 -0.00020 0.00021 0.00003 -0.00009 -0.00008 0.00005 0.00004 0.00005 0.00003 -0.00008 -0.00009 0.00004 0.00005 0.00005 0.00001 -0.00003 0.00000 0.00001 -0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00003 -0.00012 0.00009 0.00003 -0.00012 0.00009 -0.00014 -0.00005 0.00011 -0.00006 0.00003 0.00019 -0.00027 -0.00018 -0.00002 0.00009 0.00006 0.00011 0.00000 -0.00003 0.00002 -0.00010 -0.00012 -0.00007 0.00001 -0.00030 0.00000 -0.00030 0.00030 -0.00001 0.00014 0.00005 -0.00011 0.00006 -0.00003 -0.00019 0.00027 0.00018 0.00002 -0.00009 -0.00011 -0.00006 0.00000 -0.00002 0.00003 0.00009 0.00007 0.00012 -0.00001 0.00030 -0.00001 0.00031 -0.00030 0.00001 0.00000 -0.00006 0.00007 -0.00007 -0.00013 0.00000 0.00006 0.00000 0.00013 0.00000 -0.00027 0.00027 0.00000 0.00034 0.00032 -0.00001 -0.00002 -0.00034 -0.00032 0.00001 0.00002 0.00001 0.00008 0.00002 0.00009 -0.00001 -0.00008 -0.00002 -0.00009 0.00000 0.00007 -0.00007 0.00000 -0.00026 0.00165 -0.00028 -0.00026 -0.00026 0.00166 -0.00028 -0.00026 -0.00014 -0.00012 -0.00107 -0.00023 -0.00036 -0.00036 -0.00022 0.00020 0.00035 0.00035 0.00061 -0.00030 0.00060 -0.00030 0.00018 -0.00001 -0.00001 0.00051 -0.00011 -0.00063 -0.00046 0.00013 0.00052 0.00051 -0.00011 -0.00062 -0.00046 0.00013 0.00052 0.00000 -0.00032 0.00112 -0.00032 0.00112 -0.00132 -0.00001 -0.00014 -0.00088 0.00069 0.00071 -0.00038 -0.00001 -0.00088 -0.00014 0.00071 0.00069 -0.00038 -0.00007 0.00021 -0.00021 -0.00008 0.00021 -0.00021 0.00047 -0.00024 -0.00023 0.00048 -0.00024 -0.00023 -0.00026 0.00046 -0.00020 -0.00026 0.00046 -0.00020 -0.00069 -0.00115 -0.00230 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0.00092 -0.00029 0.00092 -0.00111 0.00002 -0.00023 -0.00096 0.00074 0.00075 -0.00033 0.00002 -0.00095 -0.00023 0.00075 0.00074 -0.00033 -0.00006 0.00018 -0.00021 -0.00006 0.00018 -0.00021 0.00045 -0.00021 -0.00023 0.00045 -0.00021 -0.00023 -0.00023 0.00034 -0.00011 -0.00023 0.00034 -0.00011 -0.00083 -0.00120 -0.00219 -0.00036 -0.00073 -0.00172 -0.00078 -0.00115 -0.00213 0.00041 -0.00036 0.00085 0.00026 -0.00051 0.00069 0.00057 -0.00020 0.00101 0.00015 -0.00161 -0.00023 -0.00199 -0.00011 -0.00187 0.00083 0.00120 0.00219 0.00036 0.00073 0.00172 0.00078 0.00115 0.00213 -0.00042 -0.00085 0.00036 -0.00026 -0.00070 0.00051 -0.00058 -0.00101 0.00020 -0.00015 0.00159 0.00023 0.00198 0.00011 0.00186 0.00000 -0.00075 -0.00011 0.00012 -0.00063 0.00000 0.00076 0.00001 0.00064 0.00000 -0.00148 0.00149 0.00001 0.00243 0.00218 0.00047 0.00023 -0.00243 -0.00218 -0.00049 -0.00024 -0.00048 -0.00081 -0.00023 -0.00057 0.00048 0.00082 0.00023 0.00057 0.00000 -0.00034 0.00034 0.00000 2.95830 2.97950 2.88778 2.08026 2.95830 2.97950 2.88778 2.08026 2.08548 2.08959 2.97540 2.08475 2.08860 2.08860 2.08475 2.69583 2.65311 2.65311 2.68648 2.07171 2.68648 2.07171 2.67348 2.07164 2.07164 1.75126 1.75033 2.04679 1.85802 1.99478 2.02618 1.75126 1.75033 2.04678 1.85802 1.99479 2.02618 1.64633 1.97368 1.97029 1.97368 1.97029 1.91792 1.80161 1.94897 1.92162 1.96556 1.94074 1.88525 1.80161 1.92162 1.94897 1.94074 1.96556 1.88525 1.85922 2.31321 2.10921 1.85922 2.31321 2.10921 2.06716 2.11592 2.10006 2.06716 2.11592 2.10006 2.10664 2.09020 2.08635 2.10664 2.09019 2.08635 1.00177 3.05019 -1.04181 -0.90087 1.14756 -2.94444 -3.11074 -1.06231 1.12887 -0.62904 -2.74490 1.44413 1.18738 -0.92848 -3.02264 -2.83510 1.33223 -0.76193 0.58946 -2.61330 -1.22764 1.85278 2.81307 -0.38969 -1.00177 -3.05019 1.04181 0.90087 -1.14756 2.94444 3.11074 1.06231 -1.12888 0.62904 -1.44413 2.74490 -1.18738 3.02264 0.92848 2.83509 0.76192 -1.33224 -0.58946 2.61330 1.22764 -1.85278 -2.81307 0.38970 0.00000 2.05984 -2.10458 2.10458 -2.11876 0.00000 -2.05984 0.00000 2.11876 0.00000 3.08910 -3.08910 0.00000 -3.09291 0.05908 -0.01963 3.13236 3.09290 -0.05909 0.01964 -3.13236 0.01960 -3.11927 -3.13229 0.01202 -0.01960 3.11928 3.13229 -0.01202 0.00000 -3.13889 3.13888 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000384 0.000074 0.004786 0.001117 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.573429e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 2 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 3 4 6 12 3 5 7 13 14 15 5 16 17 18 19 7 8 9 10 20 11 21 11 22 23 1.5656 1.5757 1.5284 1.1009 1.5656 1.5757 1.5284 1.1009 1.1036 1.1058 1.5752 1.1033 1.1054 1.1054 1.1033 1.4264 1.4038 1.4038 1.4213 1.0964 1.4213 1.0964 1.4147 1.0963 1.0963 -DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 3 3 3 4 4 6 3 3 3 5 5 7 1 1 1 2 2 14 1 1 1 5 5 16 2 2 2 4 4 18 1 1 7 2 2 6 6 6 10 7 7 11 8 8 11 9 9 10 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 6 12 6 12 12 5 7 13 7 13 13 2 14 15 14 15 15 5 16 17 16 17 17 4 18 19 18 19 19 7 8 8 6 9 9 10 20 20 11 21 21 11 22 22 10 23 23 100.3084 100.2972 117.2949 106.4873 114.2986 116.0556 100.3084 100.2972 117.2946 106.4873 114.2988 116.0556 94.3237 113.1 112.8367 113.1001 112.8366 109.9521 103.2238 111.681 110.1555 112.576 111.1532 108.0356 103.2238 110.1552 111.6809 111.1533 112.5761 108.0359 106.5291 132.5267 120.8609 106.5292 132.5266 120.8609 118.4142 121.2451 120.3379 118.414 121.2451 120.338 120.7148 119.74 119.545 120.7149 119.7398 119.545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 4 4 4 6 6 6 12 12 12 3 3 3 6 6 6 12 12 12 3 3 4 4 12 12 5 5 5 7 7 7 13 13 13 3 3 3 7 7 7 13 13 13 3 3 5 5 13 13 1 1 1 16 16 16 17 17 17 1 1 8 8 1 1 7 7 2 2 6 6 6 6 20 20 7 7 21 21 8 8 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 2 14 15 2 14 15 2 14 15 5 16 17 5 16 17 5 16 17 7 8 7 8 7 8 1 14 15 1 14 15 1 14 15 4 18 19 4 18 19 4 18 19 6 9 6 9 6 9 2 18 19 2 18 19 2 18 19 2 9 2 9 10 20 10 20 11 21 11 21 11 22 11 22 10 23 10 23 9 23 9 57.4448 174.8322 -59.5657 -51.5951 65.7923 -168.6056 -178.1876 -60.8002 64.8019 -36.0651 -157.2507 82.6938 68.0169 -53.1687 -173.2241 -162.4719 76.3425 -43.713 33.765 -149.6392 -70.3251 106.2707 161.1837 -22.2205 -57.4448 -174.8321 59.5658 51.595 -65.7923 168.6056 178.1874 60.8001 -64.802 36.0652 -82.6936 157.2508 -68.0168 173.2244 53.1688 162.4717 43.7129 -76.3427 -33.765 149.6401 70.3251 -106.2698 -161.1833 22.2218 0.0 118.0633 -120.577 120.577 -121.3597 0.0 -118.0638 -0.0004 121.3593 0.0 177.0771 -177.0779 -0.0008 -177.3495 3.2603 -1.1518 179.458 177.3495 -3.2606 1.1529 -179.4573 1.1506 -178.6747 -179.4535 0.7212 -1.1506 178.6743 179.4538 -0.7213 -0.0002 -179.8254 179.8254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.1177 AuxInfo=1/0/N:10,11,8,9,4,5,3,1,2,6,7/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,10.3,11.3/rA:23CCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2s6;s6;s7;s8;s9s10;s1;s2;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273700 0.000000 1.541582 1.541569 0.000000 1.542778 2.432883 2.375966 0.000000 2.432779 1.542740 2.375868 1.556300 0.000000 1.509700 2.340713 2.310650 2.462877 2.873262 0.000000 2.340649 1.509728 2.310637 2.873274 2.462828 1.407200 0.000000 2.634817 3.664475 3.612936 3.542797 4.121984 1.377668 2.431484 0.000000 3.664345 2.634782 3.612817 4.121984 3.542797 2.431403 1.377603 2.852500 0.000000 3.840293 4.237203 4.543065 4.604061 4.836487 2.369968 2.756961 1.397609 2.444392 0.000000 4.237172 3.840291 4.543034 4.836518 4.604059 2.756973 2.369954 2.444479 1.397558 1.410000 0.000000 1.090532 3.311292 2.243245 2.251422 3.429226 2.208861 3.305905 2.921194 4.560324 4.272912 4.931496 0.000000 3.311345 1.090555 2.243319 3.429335 2.251381 3.306011 2.208942 4.560512 2.921194 4.931558 4.272917 4.299400 0.000000 2.215795 2.215727 1.097807 3.386730 3.386615 2.596645 2.596616 3.688686 3.688493 4.506064 4.506001 2.640287 2.640297 0.000000 2.213517 2.213515 1.095940 2.638287 2.638198 3.321252 3.321248 4.616897 4.616804 5.614765 5.614740 2.669699 2.669779 1.786870 0.000000 2.210911 3.201595 3.344640 1.095363 2.206817 2.686907 3.246198 3.419487 4.291846 4.412570 4.774528 2.753294 4.209471 4.273160 3.721145 0.000000 2.187514 3.163883 2.804626 1.095843 2.185656 3.429744 3.872554 4.485055 5.164346 5.634825 5.915356 2.531725 4.036029 3.831402 2.633813 1.777815 0.000000 3.163706 2.187454 2.804462 2.185568 1.095809 3.872486 3.429686 5.164297 4.485061 5.915293 5.634809 4.035824 2.531688 3.831222 2.633638 2.929044 2.297800 0.000000 3.201664 2.211018 3.344715 2.206877 1.095483 3.246380 2.687028 4.291999 3.419679 4.774644 4.412728 4.209543 2.753311 4.273221 3.721192 2.358300 2.929135 1.777836 0.000000 2.957466 4.489919 4.163846 3.886899 4.787434 2.153954 3.420933 1.083439 3.935911 2.165281 3.430131 2.854819 5.452597 4.231954 5.059818 3.655772 4.676344 5.779387 5.020258 0.000000 4.489845 2.957407 4.163726 4.787502 3.886943 3.420938 2.153946 3.936011 1.083539 3.430131 2.165281 5.452467 2.854717 4.231716 5.059719 5.020201 5.779514 4.676402 3.655987 5.019400 0.000000 4.764758 5.322590 5.562217 5.531326 5.869151 3.360429 3.843817 2.153184 3.419837 1.087089 2.161303 5.049786 6.011717 5.469077 6.625844 5.223850 6.534291 6.955796 5.755546 2.493262 4.317217 0.000000 5.322558 4.764742 5.562172 5.869186 5.531334 3.843829 3.360415 3.419915 2.153175 2.161303 1.087089 6.011655 5.049761 5.468986 6.625807 5.755448 6.955864 6.534294 5.224006 4.317217 2.493262 2.474800 0.000000 2.3925714 1.0230231 0.8709540 -9.89065 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22.59535 22.61732 22.63663 22.68971 22.69685 22.70582 22.73677 22.83310 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 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 -9.89731 -9.89730 -9.89214 -9.89183 -9.89082 -9.89065 -9.89032 -9.89019 -9.88651 -9.88643 -9.88534 -0.81993 -0.75597 -0.68538 -0.66704 -0.63682 -0.63004 -0.54943 -0.53108 -0.50642 -0.48547 -0.45390 -0.44222 -0.40272 -0.39471 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2.241921 4.630006 2.986744 5.023493 4.365627 4.366258 0.000000 2.241666 2.241667 1.103649 3.430699 3.430699 2.683497 2.683496 3.827323 3.827332 4.685268 4.685271 2.699286 2.699282 0.000000 2.240085 2.240083 1.105849 2.650482 2.650480 3.383583 3.383582 4.717818 4.717820 5.746947 5.746947 2.719418 2.719412 1.809385 0.000000 2.232627 3.247528 3.385247 1.103308 2.243406 2.690661 3.270305 3.410902 4.310221 4.424522 4.796155 2.740052 4.252571 4.321773 3.739861 0.000000 2.214744 3.217708 2.836556 1.105415 2.227065 3.458145 3.917095 4.520379 5.218830 5.692986 5.980554 2.526794 4.092159 3.865123 2.642156 1.787298 0.000000 3.217707 2.214741 2.836550 2.227066 1.105416 3.917096 3.458143 5.218835 4.520373 5.980558 5.692983 4.092157 2.526793 3.865117 2.642148 2.990414 2.372987 0.000000 3.247528 2.232624 3.385245 2.243405 1.103306 3.270306 2.690659 4.310230 3.410891 4.796162 4.424517 4.252569 2.740054 4.321771 3.739857 2.422317 2.990411 1.787300 0.000000 3.012114 4.548572 4.266462 3.926724 4.836173 2.183946 3.462138 1.096440 3.963001 2.190133 3.457452 2.919805 5.533150 4.366991 5.165284 3.649621 4.712646 5.849345 5.057185 0.000000 4.548571 3.012113 4.266466 4.836162 3.926713 3.462138 2.183946 3.962999 1.096438 3.457454 2.190135 5.533151 2.919809 4.367003 5.165285 5.057171 5.849336 4.712635 3.649603 5.059362 0.000000 4.846083 5.405101 5.701472 5.589205 5.930479 3.422561 3.908199 2.183554 3.452890 1.096269 2.175443 5.145886 6.113719 5.655598 6.765602 5.239378 6.594255 7.028994 5.787639 2.519002 4.355759 0.000000 5.405100 4.846082 5.701473 5.930474 5.589201 3.908197 3.422560 3.452888 2.183554 2.175443 1.096269 6.113718 5.145888 5.655603 6.765602 5.787631 7.028989 6.594251 5.239371 4.355758 2.519002 2.495821 0.000000 2.3319936 0.9883591 0.8457213 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3991 LenP2D= 14572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 7.47D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -425.561605668507 -425.624962415841 -0.063356747334 -425.755045563885 -0.130083148044 -425.756550579517 -0.001505015632 -425.763827330232 -0.007276750715 -425.764025008751 -0.000197678518 -425.764034669607 -0.000009660856 -425.764155776676 -0.000121107069 -425.764155980659 -0.000000203983 -425.764156047296 -0.000000066637 -425.764156080532 -0.000000033235 -425.764156082184 -0.000000001653 -425.764156082362 -0.000000000178 -425.764156082377 -0.000000000015 -425.764156082375 0.000000000002 -425.764156082 15 4.241593318620e+02 -2.182190520229e+03 7.352548049721e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.36266033e-01 -2.22876804e-05 3.18899502e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.003467785 -0.005794586 -0.009238257 0.003486298 0.005784349 -0.009224257 -0.012308494 0.000003386 -0.012705082 -0.004240334 -0.002436681 0.008574146 -0.004220878 0.002462048 0.008678460 -0.010907946 -0.004982199 0.000534781 -0.010941848 0.004957102 0.000499771 0.003220758 -0.009260282 0.002038588 0.003234926 0.009408725 0.002054242 0.015843960 0.005510190 0.002408935 0.015867439 -0.005548810 0.002407723 -0.001915765 -0.007146074 0.000549308 -0.001909623 0.007127127 0.000550626 0.001591004 -0.000005590 -0.003332635 -0.007378632 0.000000453 -0.001046486 0.001854614 -0.004144604 0.003240465 -0.004664438 -0.004553862 0.000133721 -0.004686338 0.004567001 0.000131698 0.001825446 0.004118316 0.003176055 0.000269729 -0.008398546 -0.000116673 0.000269188 0.008331965 -0.000115777 0.006122897 -0.002256331 0.000401354 0.006120252 0.002256906 0.000399296 0.015867439 0.005885712 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -425.770840817517 -425.770946443513 -0.000105625996 -425.770945510256 0.000000933257 -425.770947417262 -0.000001907006 -425.771079606621 -0.000132189359 -425.771079779595 -0.000000172974 -425.771079749569 0.000000030026 -425.771079865871 -0.000000116302 -425.771079870533 -0.000000004662 -425.771079870557 -0.000000000024 -425.771079870576 -0.000000000019 -425.771079871 11 4.234506073440e+02 -2.164353133022e+03 7.267735758542e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 -9.904816 -9.904814 -9.897886 -9.897655 -9.897442 -9.897199 -9.896998 -9.896925 -9.892275 -9.891921 -9.891862 -0.806492 -0.746507 -0.677109 -0.661501 -0.631140 -0.626898 -0.547188 -0.527836 -0.502614 -0.484316 -0.449159 -0.435581 -0.400620 -0.393567 -0.389646 -0.366394 -0.362510 -0.320488 -0.320255 -0.309492 -0.307215 -0.294825 -0.287510 -0.287133 -0.273947 -0.263261 -0.214601 -0.201559 -0.027588 -0.025725 0.087983 0.094205 0.105668 0.109756 0.117553 0.120893 0.123904 0.132090 0.135356 0.153881 0.161165 0.164327 0.169829 0.180782 0.195885 0.207917 0.216758 0.220294 0.224339 0.243309 0.251464 0.260198 0.272451 0.283360 0.290183 0.297038 0.300182 0.302355 0.312882 0.338755 0.359303 0.359889 0.366232 0.378875 0.381518 0.395672 0.397061 0.418180 0.428251 0.435506 0.452962 0.459033 0.466591 0.471457 0.478618 0.498288 0.513957 0.518671 0.524657 0.560874 0.595695 0.600133 0.625922 0.643000 0.659649 0.674020 0.715790 0.761215 0.822153 0.839493 0.923136 0.926675 0.949679 0.956227 0.983412 0.993672 1.020718 1.052869 1.078957 1.105234 1.111450 1.141580 1.178780 1.188974 1.205056 1.234889 1.247539 1.293056 1.300774 1.396111 1.439269 1.483807 22.337861 22.518483 22.583730 22.590497 22.612423 22.635611 22.675952 22.677148 22.693191 22.716827 22.807917 15.957835 15.958109 15.953885 15.951589 15.955925 15.955830 15.955961 15.955671 15.957221 15.959266 15.957604 1.332507 1.444652 1.565620 1.530740 1.521526 1.467989 1.420990 1.467725 1.259151 1.433612 1.046532 1.018257 1.109502 1.302387 1.043657 1.193926 1.285829 1.282691 1.185673 1.117243 1.205967 1.301123 1.301193 1.193350 1.390519 1.365879 1.167111 1.251060 1.403586 1.444218 1.082211 1.408160 1.059577 1.353453 1.130617 1.265589 1.056168 1.201416 1.119441 1.171222 1.144566 1.262499 1.439907 1.350789 1.291413 1.359702 1.229853 1.296241 1.520987 0.944686 1.381949 1.314880 1.152155 1.272317 1.334110 1.387789 1.373114 1.121491 1.272084 1.479357 1.518536 2.014457 1.617411 2.124795 1.738691 2.251086 1.732079 1.833881 1.661664 2.425631 2.210531 1.763525 2.215548 2.609743 2.067480 1.909910 1.560601 1.671252 1.764152 2.138401 2.219112 2.060389 2.270218 2.585584 1.987899 1.852788 1.885800 2.954249 2.449805 2.554154 2.983547 2.976273 2.862939 2.958416 3.034453 2.978132 3.197311 2.941172 3.123666 2.645278 2.676888 2.661999 2.908898 2.746426 2.685379 2.615115 2.894601 2.677109 2.703333 2.998305 2.807380 2.942243 57.410553 57.414516 57.408317 57.405264 57.413545 57.411893 57.380736 57.379349 57.391639 57.392591 57.388247 4.234506073440D+02 PT433.800S 2017-07-12T16:33:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C C C C C C H H H H H H H H H H H H -0.351815 -0.351796 -0.521498 -0.471367 -0.471329 0.375452 0.375500 -0.495617 -0.495567 -0.238294 -0.238323 0.257939 0.257932 0.255397 0.221765 0.232662 0.232636 0.232647 0.232608 0.254469 0.254407 0.226092 0.226101 0.00000 -9.89720 -9.89700 -9.89692 -9.89228 -9.89192 -9.89186 -0.80649 -0.74651 -0.67711 -0.66150 -0.63114 -0.62690 -0.54719 -0.52784 -0.50261 -0.48432 -0.44916 -0.43558 -0.40062 -0.39357 -0.38965 -0.36639 -0.36251 -0.32049 -0.32025 -0.30949 -0.30721 -0.29482 -0.28751 -0.28713 -0.27395 -0.26326 -0.21460 -0.20156 -0.02759 -0.02572 0.08798 0.09420 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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 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 -9.90482 -9.90481 -9.89789 -9.89765 -9.89744 -9.89720 -9.89700 -9.89692 -9.89228 -9.89192 -9.89186 -0.80649 -0.74651 -0.67711 -0.66150 -0.63114 -0.62690 -0.54719 -0.52784 -0.50261 -0.48432 -0.44916 -0.43558 -0.40062 -0.39357 -0.38965 -0.36639 -0.36251 -0.32049 -0.32025 -0.30949 -0.30721 -0.29482 -0.28751 -0.28713 -0.27395 -0.26326 -0.21460 -0.20156 -0.02759 -0.02572 0.08798 0.09420 0.10567 0.10976 0.11755 0.12089 0.12390 0.13209 0.13536 0.15388 0.16116 0.16433 0.16983 0.18078 0.19589 0.20792 0.21676 0.22029 0.22434 0.24331 0.25146 0.26020 0.27245 0.28336 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.17435 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0.25630 0.51664 0.23984 0.51664 0.23984 0.51642 0.26212 0.51642 0.26212 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 C C C C C C C C C C C H H H H H H H H H H H H -0.348559 -0.348559 -0.496271 -0.456870 -0.456870 0.364404 0.364404 -0.479200 -0.479202 -0.231009 -0.231007 0.248874 0.248874 0.248251 0.213170 0.228310 0.226494 0.226494 0.228311 0.243513 0.243514 0.221467 0.221466 0.00000 -3.47574167e-01 -7.34648213e-07 4.41695138e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8834 0.0000 0.1123 0.8906 -60.8811 -60.9211 -68.4670 -0.0001 1.3099 0.0003 2.5420 2.5019 -5.0439 -0.0001 1.3099 0.0003 19.7625 -0.0018 -2.4740 8.5565 -0.0008 2.9141 -2.6073 -0.0006 -0.7933 0.0006 -1228.9212 -467.8343 -269.4910 0.0002 10.6167 0.0007 -0.0027 -8.1070 -0.0061 -287.5520 -286.8468 -136.0360 -0.0001 1.8681 0.0007 0 -425.7710799 6.815E-9 1.541E-4 1.8899226,1.8601232,-3.7500458,-0.0000553,0.973915,0.0002372 C01 [X(C11H12)] -0.3475742 -0.0000007 0.0441695 @ 0.000169819 -0.000141578 -0.000254400 0.000170096 0.000141738 -0.000255026 0.000012976 -0.000000484 0.000217391 -0.000152591 0.000369997 0.000460149 -0.000153604 -0.000370072 0.000458705 -0.000250155 -0.000045575 -0.000101585 -0.000249216 0.000046727 -0.000099717 -0.000102747 -0.000182863 0.000024553 -0.000102942 0.000179680 0.000023629 0.000266288 -0.000119676 0.000032256 0.000266377 0.000121037 0.000032019 -0.000028239 0.000117780 -0.000057169 -0.000028108 -0.000117885 -0.000056584 -0.000095189 0.000000066 -0.000007812 0.000065896 -0.000000097 -0.000233684 -0.000075971 -0.000023955 -0.000060951 0.000153128 -0.000037997 -0.000014840 0.000153601 0.000037758 -0.000014271 -0.000075706 0.000024479 -0.000059778 0.000003157 0.000111279 -0.000037426 0.000003301 -0.000110147 -0.000037497 0.000024968 0.000060777 0.000020928 0.000024862 -0.000060986 0.000021110 132.1177 AuxInfo=1/0/N:10,11,8,9,4,5,3,1,2,6,7/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,10.3,11.3/rA:23CCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2s6;s6;s7;s8;s9s10;s1;s2;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000138272 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.1177 0 1 AuxInfo=1/0/N:10,11,8,9,4,5,3,1,2,6,7/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,10.3,11.3/rA:23CCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2s6;s6;s7;s8;s9s10;s1;s2;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4129.inp" -scrdir="/scratch/" chk=000138272-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 000138272 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000468 0.000155 0.005835 0.002025 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.188004e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 588.3578499991 134 312 134 39 39 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 23 23 23 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 0 132.1177 AuxInfo=1/0/N:10,11,8,9,4,5,3,1,2,6,7/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,10.3,11.3/rA:23CCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2s6;s6;s7;s8;s9s10;s1;s2;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.296076 0.000000 1.565627 1.565626 0.000000 1.575694 2.469725 2.411825 0.000000 2.469725 1.575694 2.411824 1.575178 0.000000 1.528374 2.368776 2.375413 2.487102 2.903885 0.000000 2.368775 1.528374 2.375412 2.903883 2.487102 1.426421 0.000000 2.684605 3.713360 3.714169 3.575109 4.158945 1.403810 2.461639 0.000000 3.713360 2.684605 3.714172 4.158938 3.575102 2.461640 1.403810 2.866605 0.000000 3.916212 4.311020 4.676196 4.656461 4.889886 2.426883 2.812058 1.421338 2.464851 0.000000 4.311018 3.916211 4.676197 4.889881 4.656458 2.812056 2.426883 2.464848 1.421339 1.414663 0.000000 1.100948 3.352215 2.290005 2.263311 3.464132 2.241921 3.354747 2.986742 4.630008 4.365625 5.023491 0.000000 3.352215 1.100949 2.290002 3.464133 2.263314 3.354748 2.241921 4.630007 2.986745 5.023494 4.365627 4.366258 0.000000 2.241667 2.241666 1.103648 3.430698 3.430698 2.683496 2.683496 3.827323 3.827332 4.685268 4.685271 2.699286 2.699282 0.000000 2.240085 2.240083 1.105849 2.650481 2.650480 3.383583 3.383582 4.717818 4.717820 5.746947 5.746947 2.719418 2.719412 1.809385 0.000000 2.232626 3.247529 3.385247 1.103308 2.243406 2.690660 3.270304 3.410902 4.310221 4.424522 4.796155 2.740052 4.252572 4.321773 3.739861 0.000000 2.214745 3.217709 2.836556 1.105415 2.227065 3.458145 3.917096 4.520379 5.218830 5.692987 5.980554 2.526794 4.092160 3.865123 2.642157 1.787298 0.000000 3.217707 2.214742 2.836551 2.227065 1.105415 3.917095 3.458143 5.218835 4.520373 5.980559 5.692984 4.092157 2.526793 3.865117 2.642148 2.990414 2.372987 0.000000 3.247529 2.232624 3.385245 2.243406 1.103307 3.270306 2.690659 4.310231 3.410891 4.796162 4.424517 4.252569 2.740054 4.321771 3.739857 2.422318 2.990411 1.787301 0.000000 3.012114 4.548573 4.266462 3.926725 4.836173 2.183947 3.462139 1.096440 3.963001 2.190134 3.457452 2.919806 5.533151 4.366992 5.165284 3.649621 4.712646 5.849345 5.057186 0.000000 4.548572 3.012113 4.266467 4.836163 3.926714 3.462138 2.183946 3.963000 1.096439 3.457454 2.190135 5.533151 2.919810 4.367003 5.165285 5.057171 5.849337 4.712636 3.649603 5.059363 0.000000 4.846082 5.405100 5.701471 5.589205 5.930479 3.422561 3.908198 2.183554 3.452889 1.096268 2.175442 5.145887 6.113719 5.655598 6.765602 5.239378 6.594255 7.028994 5.787639 2.519003 4.355759 0.000000 5.405100 4.846083 5.701473 5.930475 5.589202 3.908198 3.422561 3.452888 2.183554 2.175443 1.096270 6.113718 5.145889 5.655603 6.765603 5.787631 7.028990 6.594252 5.239372 4.355759 2.519003 2.495820 0.000000 C11H12 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 0 132.1177 AuxInfo=1/0/N:10,11,8,9,4,5,3,1,2,6,7/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,10.3,11.3/rA:23CCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2s6;s6;s7;s8;s9s10;s1;s2;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.3319936 0.9883590 0.8457212 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= 4095 NPrTT= 20770 LenC2= 3991 LenP2D= 14572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 7.47D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -425.588233840834 -425.646492380629 -0.058258539795 -425.764391416229 -0.117899035599 -425.763896807979 0.000494608249 -425.770755195465 -0.006858387486 -425.770963264182 -0.000208068717 -425.770972824527 -0.000009560345 -425.770973673006 -0.000000848479 -425.771085172950 -0.000111499945 -425.771085414758 -0.000000241807 -425.771085395519 0.000000019238 -425.771085422000 -0.000000026480 -425.771085423527 -0.000000001527 -425.771085423547 -0.000000000020 -425.771085423563 -0.000000000016 -425.771085424 15 4.234505808950e+02 -2.164353084893e+03 7.267735685752e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147471. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.15D-15 1.39D-09 XBig12= 2.18D+02 9.05D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.15D-15 1.39D-09 XBig12= 3.76D+01 1.74D+00. 69 vectors produced by pass 2 Test12= 5.15D-15 1.39D-09 XBig12= 1.76D-01 6.18D-02. 69 vectors produced by pass 3 Test12= 5.15D-15 1.39D-09 XBig12= 3.42D-05 7.10D-04. 42 vectors produced by pass 4 Test12= 5.15D-15 1.39D-09 XBig12= 7.42D-09 9.87D-06. 3 vectors produced by pass 5 Test12= 5.15D-15 1.39D-09 XBig12= 5.87D-13 8.89D-08. 1 vectors produced by pass 6 Test12= 5.15D-15 1.39D-09 XBig12= 4.43D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 322 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.800 0.000 110.083 4.210 0.000 73.482 239.387 0.000 221.767 14.539 0.000 116.844 (Enter /mnt/data/applications/G09/g09/l716.exe) PT852.600S 2017-07-12T16:37:32.000+02:00 -9.90482 -9.90481 -9.89789 -9.89765 -9.89744 -9.89720 -9.89700 -9.89692 -9.89227 -9.89192 -9.89186 -0.80649 -0.74651 -0.67711 -0.66150 -0.63114 -0.62690 -0.54719 -0.52784 -0.50261 -0.48432 -0.44916 -0.43558 -0.40062 -0.39357 -0.38965 -0.36639 -0.36251 -0.32049 -0.32025 -0.30949 -0.30721 -0.29483 -0.28751 -0.28713 -0.27395 -0.26326 -0.21460 -0.20156 -0.02759 -0.02573 0.08798 0.09420 0.10567 0.10976 0.11755 0.12089 0.12390 0.13209 0.13536 0.15388 0.16117 0.16433 0.16983 0.18078 0.19589 0.20792 0.21676 0.22029 0.22434 0.24331 0.25146 0.26020 0.27245 0.28336 0.29018 0.29704 0.30018 0.30236 0.31288 0.33875 0.35930 0.35989 0.36623 0.37888 0.38152 0.39567 0.39706 0.41818 0.42825 0.43551 0.45296 0.45903 0.46659 0.47146 0.47862 0.49829 0.51397 0.51867 0.52466 0.56087 0.59570 0.60013 0.62592 0.64300 0.65965 0.67403 0.71578 0.76122 0.82215 0.83949 0.92314 0.92667 0.94968 0.95623 0.98342 0.99368 1.02072 1.05287 1.07896 1.10523 1.11145 1.14158 1.17878 1.18897 1.20506 1.23489 1.24754 1.29306 1.30077 1.39611 1.43927 1.48381 22.33786 22.51848 22.58373 22.59050 22.61242 22.63561 22.67595 22.67715 22.69319 22.71683 22.80792 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 C C C C C C C C C C C H H H H H H H H H H H H -0.348569 -0.348569 -0.496259 -0.456869 -0.456869 0.364403 0.364404 -0.479200 -0.479201 -0.231009 -0.231007 0.248879 0.248878 0.248251 0.213168 0.228311 0.226495 0.226494 0.228312 0.243512 0.243513 0.221467 0.221466 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 C C C C C C C C C C C -0.099690 -0.099690 -0.034840 -0.002063 -0.002062 0.364403 0.364404 -0.235688 -0.235688 -0.009542 -0.009542 0.00000 3.46905297e-01 2.82355515e-07 -4.91325175e-02 1.36800457e+02 2.42815228e-05 1.10083058e+02 4.21002809e+00 -1.04988001e-05 7.34821344e+01 -14.0322 -8.4220 -0.0007 -0.0005 -0.0004 10.2971 129.5864 163.4370 248.0352 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 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 129.5833 163.4301 248.0330 354.6506 358.1694 406.6870 521.8428 525.7036 541.7131 570.1004 690.2573 706.7030 763.5292 785.9465 808.5985 822.9836 828.9430 873.4308 875.6951 885.4029 917.6197 944.0147 953.4323 961.7629 983.7807 1015.1349 1020.6052 1035.8727 1068.0162 1109.6510 1115.4178 1140.6701 1161.4582 1162.3166 1169.2906 1203.2631 1207.8095 1244.2686 1263.9936 1269.0362 1283.7631 1299.3531 1312.5129 1400.1155 1447.7788 1458.1619 1465.6931 1468.7807 1490.1974 1598.5599 1622.6307 2999.2640 3008.1409 3014.9959 3062.7209 3075.3921 3080.4198 3084.5498 3088.5308 3115.6923 3123.1333 3136.3513 3155.8460 3.6173 2.9320 1.9897 3.1532 3.4129 2.4744 4.1745 2.6613 3.5332 4.1561 5.0631 4.6725 1.2433 4.3101 1.7484 3.1806 2.1272 2.6094 2.4132 1.4081 3.2170 1.4771 2.0076 2.1542 1.3099 2.2827 1.6174 1.7674 1.6161 1.1668 1.3145 1.6454 1.3326 1.9509 1.1221 1.7131 1.2644 1.4358 1.3279 1.9410 1.5154 1.6244 1.4682 5.3343 2.3889 2.3365 1.0877 1.1068 1.1828 6.6735 7.4068 1.0601 1.0598 1.0627 1.1032 1.0885 1.1009 1.0975 1.1055 1.0851 1.0896 1.0945 1.1001 0.0358 0.0461 0.0721 0.2337 0.2580 0.2411 0.6698 0.4333 0.6109 0.7959 1.4213 1.3749 0.4270 1.5686 0.6735 1.2692 0.8612 1.1728 1.0903 0.6504 1.5960 0.7756 1.0752 1.1740 0.7469 1.3859 0.9926 1.1174 1.0861 0.8465 0.9636 1.2614 1.0591 1.5528 0.9039 1.4613 1.0868 1.3097 1.2500 1.8417 1.4715 1.6158 1.4902 6.1611 2.9502 2.9270 1.3767 1.4068 1.5475 10.0475 11.4900 5.6188 5.6502 5.6914 6.0973 6.0657 6.1547 6.1524 6.2129 6.2061 6.2616 6.3431 6.4554 2.4196 0.0034 0.0868 0.1663 0.7771 1.2925 0.0326 14.4219 0.7106 0.0871 0.7154 3.4070 83.1882 0.6546 2.8354 0.5201 2.9636 2.4275 2.1073 0.0188 1.7479 1.2766 0.0192 12.9953 0.0303 7.2427 1.6325 0.4525 2.1174 18.1399 1.2930 0.2481 0.2572 2.2739 0.1883 0.0468 0.7228 0.0689 0.2309 1.6964 8.5303 2.3222 5.6144 2.2555 3.4973 10.7581 4.5032 12.6338 12.6937 0.0774 0.1911 28.4689 45.7909 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