Gaussian 09 GINC-KIMIK2133 CBGUSER 000094344 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.1685999999999 0 1 AuxInfo=1/0/N:16,17,18,10,11,12,7,8,9,13,14,15,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:10.3,11.3,12.3,13.2,14.2,15.2/rA:36NNNN2N2N2CCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s1s7;s2s8;s3s9;s1s4s5;s2s4s6;s3s5s6;s7;s8;s9;s7;s8;s9;s10;s10;s11;s11;s12;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23557.inp" -scrdir="/scratch/" chk=000094344.chk nprocshared=8 mem=31GB #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 000094344 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 14 14 14 14 14 14 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 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 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 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 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 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 16 16 16 17 17 17 18 18 18 7 10 13 8 11 14 9 12 15 13 14 13 15 14 15 10 16 19 11 17 20 12 18 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.4686 1.4686 1.4175 1.4686 1.4685 1.4175 1.4686 1.4685 1.4176 1.3428 1.3428 1.3428 1.3429 1.3429 1.3428 1.4852 1.4693 1.0816 1.4853 1.4693 1.0816 1.4853 1.4693 1.0817 1.0807 1.0801 1.0809 1.0801 1.0808 1.0801 1.0955 1.0948 1.0946 1.0946 1.0954 1.0948 1.0955 1.0948 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 10 8 11 9 12 13 13 14 1 1 10 10 16 2 2 11 11 17 3 3 12 12 18 1 1 7 7 22 2 2 8 8 24 3 3 9 9 26 1 1 4 2 2 4 3 3 5 7 7 7 28 28 29 8 8 8 31 31 32 9 9 9 34 34 35 1 1 2 2 3 3 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 13 14 14 15 15 14 15 15 16 19 16 19 19 17 20 17 20 20 18 21 18 21 21 22 23 22 23 23 24 25 24 25 25 26 27 26 27 27 4 5 5 4 6 6 5 6 6 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 120.7791 120.804 120.7784 120.8067 120.7747 120.8045 113.3774 113.3699 113.3678 118.0516 115.8885 120.4334 119.2316 113.289 118.0605 115.8792 120.4302 119.2079 113.3104 118.0642 115.8821 120.4289 119.2071 113.3078 112.4474 116.3298 119.5314 119.2796 116.4315 112.4506 116.3245 119.5301 119.2612 116.4472 112.4479 116.315 119.5295 119.2573 116.4567 116.6845 116.6899 126.6256 116.6937 116.6804 126.6259 116.6793 116.6873 126.6334 112.6118 110.3719 110.2796 107.7775 107.8243 107.8083 110.2779 112.619 110.3726 107.8229 107.8077 107.773 112.6127 110.3641 110.2836 107.7799 107.8249 107.8086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 13 7 7 10 10 14 14 14 14 8 8 11 11 15 15 15 15 9 9 12 12 14 14 13 13 15 15 13 13 15 15 14 14 16 16 19 19 1 1 1 10 10 10 19 19 19 17 17 20 20 2 2 2 11 11 11 20 20 20 18 18 21 21 3 3 3 12 12 12 21 21 21 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 7 7 10 10 13 13 13 13 8 8 11 11 14 14 14 14 9 9 12 12 15 15 15 15 13 13 14 14 13 13 15 15 14 14 15 15 10 10 10 10 16 16 16 16 16 16 16 16 16 11 11 11 11 17 17 17 17 17 17 17 17 17 12 12 12 12 18 18 18 18 18 18 18 18 18 16 19 22 23 4 5 4 5 17 20 24 25 4 6 4 6 18 21 26 27 5 6 5 6 1 5 2 6 1 4 3 6 2 4 3 5 22 23 22 23 28 29 30 28 29 30 28 29 30 24 25 24 25 31 32 33 31 32 33 31 32 33 26 27 26 27 34 35 36 34 35 36 34 35 36 -138.8684 0.2955 137.4912 -0.3957 137.8799 -42.0965 -150.0035 30.0202 -138.8716 0.3296 137.4924 -0.4174 137.8787 -42.1539 -149.9929 29.9746 -138.8753 0.3305 137.4957 -0.4152 137.8738 -42.0953 -149.9995 30.0314 -179.9736 0.0001 179.9539 -0.0098 179.9738 0.0001 -179.9563 0.0093 -179.9463 0.0175 179.9484 -0.0172 -6.5577 148.1527 -155.2315 -0.5211 -36.9115 83.5844 -157.4024 32.5148 153.0108 -87.976 -177.0855 -56.5895 62.4237 -6.562 148.1422 -155.2312 -0.527 -157.3869 -36.8941 83.6014 -87.9681 32.5247 153.0202 62.4146 -177.0926 -56.5972 -6.5718 148.1473 -155.2305 -0.5114 -36.8926 83.6014 -157.3876 32.5291 153.0231 -87.9658 -177.0977 -56.6037 62.4074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 216 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 9273 LenP2D= 29718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.01D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00621 0.00753 0.01172 0.01173 0.01188 0.01461 0.02010 0.02053 0.02263 0.02331 0.02354 0.02411 0.02453 0.02457 0.02535 0.02888 0.02897 0.03090 0.03655 0.03658 0.03986 0.04200 0.04518 0.04772 0.04961 0.04984 0.05286 0.06118 0.06121 0.06125 0.06153 0.06168 0.06170 0.09289 0.11846 0.11978 0.12001 0.12306 0.12447 0.12454 0.14045 0.14489 0.15486 0.15805 0.15988 0.16000 0.16001 0.16002 0.16005 0.16009 0.16037 0.16103 0.16133 0.16319 0.18148 0.18256 0.19362 0.24899 0.24967 0.24994 0.25382 0.25657 0.27261 0.27727 0.28776 0.28867 0.29273 0.30569 0.30856 0.31266 0.34185 0.34193 0.34211 0.34260 0.34262 0.34280 0.34282 0.34290 0.34468 0.35115 0.35332 0.35800 0.35807 0.35818 0.35829 0.35830 0.35862 0.35902 0.35909 0.35981 0.35984 0.36070 0.37685 0.42808 0.43075 0.44613 0.51806 0.52118 0.55541 0.56598 0.56937 0.58459 RFO step: Lambda=-4.06029629D-06. 1 2 3 0.00253615 0.00000513 0.00000000 0.00000343 0.00000254 0.00000254 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 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 2.80191 2.79433 2.62568 2.80220 2.79611 2.62598 2.80274 2.79814 2.62683 2.59475 2.59369 2.59232 2.59515 2.59308 2.59215 2.91608 2.86484 2.07738 2.91525 2.86518 2.07716 2.91475 2.86512 2.07736 2.06938 2.07285 2.06956 2.07239 2.06924 2.07255 2.08561 2.08700 2.08880 2.08862 2.08547 2.08709 2.08552 2.08692 2.08882 2.22126 2.21150 2.21618 2.20698 2.21391 2.20314 1.99068 1.99009 1.99139 2.06019 2.00378 2.13648 2.01651 2.01441 2.06071 2.00344 2.13613 2.01655 2.01422 2.06060 2.00414 2.13544 2.01655 2.01410 2.02299 2.04449 2.08531 2.06594 2.01261 2.02234 2.04259 2.08406 2.06702 2.01408 2.02080 2.04283 2.08397 2.06871 2.01370 2.03766 2.04677 2.19764 2.04050 2.04415 2.19715 2.04199 2.04284 2.19746 1.93143 1.92571 1.93080 1.88588 1.89625 1.89261 1.92978 1.93133 1.92611 1.89622 1.89266 1.88662 1.93103 1.92654 1.93023 1.88540 1.89610 1.89338 -2.27490 0.19362 2.30436 -0.16622 0.92691 -2.26245 2.34827 -0.84109 -2.28051 0.18792 2.31156 -0.15803 0.91577 -2.27909 2.32984 -0.86501 -2.28589 0.18317 2.31348 -0.15359 0.89921 -2.28517 2.30832 -0.87606 3.07899 -0.01017 3.04399 -0.03908 -3.03490 0.05402 3.03724 -0.05730 -3.04661 0.03635 -3.07837 0.01615 -0.02054 2.59240 -2.64005 -0.02711 -0.65812 1.42820 -2.76070 0.54044 2.62675 -1.56214 -3.12265 -1.03634 1.05795 -0.02200 2.59404 -2.64043 -0.02439 -2.76145 -0.65964 1.42778 -1.56173 0.54008 2.62750 1.05735 -3.12403 -1.03661 -0.02447 2.59400 -2.64120 -0.02274 -0.65933 1.42666 -2.76109 0.54112 2.62711 -1.56065 -3.12466 -1.03867 1.05677 0.00013 0.00009 -0.00012 0.00021 0.00015 0.00004 0.00010 0.00004 -0.00022 0.00009 0.00006 0.00046 0.00015 0.00030 0.00036 0.00000 0.00019 0.00011 0.00003 0.00017 0.00012 -0.00002 0.00018 0.00013 0.00014 0.00003 0.00012 0.00004 0.00015 0.00005 0.00007 0.00008 0.00011 0.00013 0.00009 0.00006 0.00006 0.00007 0.00010 0.00007 -0.00010 0.00002 -0.00020 0.00026 0.00007 0.00003 0.00004 0.00010 -0.00006 0.00005 0.00006 -0.00007 0.00001 -0.00011 0.00007 0.00010 -0.00012 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00014 0.00019 -0.00014 0.00020 -0.00008 -0.00018 0.00021 -0.00010 0.00017 -0.00008 -0.00006 0.00012 -0.00022 0.00026 -0.00007 -0.00004 0.00004 0.00000 -0.00008 0.00010 -0.00002 0.00008 0.00007 -0.00016 -0.00002 0.00005 0.00003 -0.00001 -0.00001 -0.00004 0.00007 -0.00002 0.00004 -0.00003 -0.00005 -0.00001 -0.00007 0.00007 0.00001 0.00001 0.00001 -0.00004 -0.00006 -0.00006 0.00001 0.00008 -0.00005 0.00009 -0.00013 0.00000 -0.00012 -0.00012 0.00000 0.00010 0.00001 0.00016 -0.00021 -0.00005 -0.00001 0.00002 -0.00007 -0.00002 -0.00001 -0.00014 0.00014 0.00001 0.00008 -0.00007 0.00015 -0.00002 -0.00007 0.00007 -0.00010 0.00003 -0.00007 0.00010 0.00003 -0.00010 0.00002 -0.00005 0.00001 -0.00006 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00005 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00006 -0.00003 0.00004 -0.00005 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00016 0.00013 0.00014 0.00000 0.00012 0.00003 0.00041 0.00023 0.00029 0.00004 -0.00013 -0.00012 0.00005 0.00011 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-0.00057 0.00204 -0.00079 0.00296 0.00012 0.00107 -0.00257 0.00266 0.00037 -0.00177 0.00187 -0.00189 0.00120 -0.00007 0.00219 0.00005 -0.00304 -0.00058 -0.00107 -0.00077 -0.00126 0.00027 0.00041 0.00042 0.00044 0.00058 0.00059 0.00049 0.00063 0.00064 -0.00068 -0.00053 -0.00103 -0.00089 -0.00018 -0.00022 -0.00024 -0.00009 -0.00013 -0.00015 0.00012 0.00007 0.00005 0.00049 -0.00045 0.00003 -0.00091 0.00050 0.00069 0.00086 0.00033 0.00052 0.00070 0.00059 0.00078 0.00095 2.80297 2.79503 2.62552 2.80359 2.79702 2.62621 2.80340 2.79841 2.62644 2.59489 2.59388 2.59314 2.59537 2.59345 2.59278 2.91567 2.86524 2.07768 2.91474 2.86551 2.07749 2.91484 2.86553 2.07771 2.06975 2.07293 2.06989 2.07248 2.06963 2.07266 2.08580 2.08721 2.08911 2.08902 2.08572 2.08724 2.08567 2.08713 2.08910 2.22045 2.21037 2.21497 2.20459 2.21523 2.20365 1.99073 1.99032 1.99181 2.06015 2.00344 2.13642 2.01631 2.01472 2.06042 2.00320 2.13603 2.01639 2.01460 2.06035 2.00390 2.13541 2.01627 2.01457 2.02209 2.04566 2.08438 2.06716 2.01215 2.02120 2.04353 2.08341 2.06831 2.01358 2.02050 2.04378 2.08300 2.06976 2.01325 2.03745 2.04719 2.19758 2.04011 2.04479 2.19700 2.04218 2.04306 2.19693 1.93127 1.92599 1.93097 1.88594 1.89612 1.89238 1.93023 1.93114 1.92629 1.89604 1.89238 1.88660 1.93046 1.92704 1.93028 1.88559 1.89608 1.89324 -2.27651 0.19204 2.30608 -0.16403 0.92640 -2.25966 2.34572 -0.84033 -2.28364 0.18474 2.31311 -0.15529 0.91732 -2.27548 2.32810 -0.86470 -2.28555 0.18368 2.31299 -0.15416 0.90125 -2.28597 2.31128 -0.87593 3.08006 -0.01274 3.04665 -0.03871 -3.03666 0.05590 3.03535 -0.05610 -3.04669 0.03854 -3.07832 0.01311 -0.02111 2.59133 -2.64082 -0.02838 -0.65785 1.42860 -2.76029 0.54088 2.62733 -1.56156 -3.12217 -1.03571 1.05858 -0.02267 2.59352 -2.64146 -0.02528 -2.76163 -0.65986 1.42754 -1.56182 0.53995 2.62735 1.05746 -3.12396 -1.03656 -0.02397 2.59355 -2.64118 -0.02365 -0.65883 1.42735 -2.76023 0.54145 2.62763 -1.55995 -3.12407 -1.03789 1.05772 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000459 0.000102 0.009820 0.002537 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.513192e-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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 16 16 16 17 17 17 18 18 18 7 10 13 8 11 14 9 12 15 13 14 13 15 14 15 10 16 19 11 17 20 12 18 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.4827 1.4787 1.3894 1.4829 1.4796 1.3896 1.4831 1.4807 1.3901 1.3731 1.3725 1.3718 1.3733 1.3722 1.3717 1.5431 1.516 1.0993 1.5427 1.5162 1.0992 1.5424 1.5162 1.0993 1.0951 1.0969 1.0952 1.0967 1.095 1.0967 1.1037 1.1044 1.1053 1.1053 1.1036 1.1044 1.1036 1.1044 1.1054 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 10 8 11 9 12 13 13 14 1 1 10 10 16 2 2 11 11 17 3 3 12 12 18 1 1 7 7 22 2 2 8 8 24 3 3 9 9 26 1 1 4 2 2 4 3 3 5 7 7 7 28 28 29 8 8 8 31 31 32 9 9 9 34 34 35 1 1 2 2 3 3 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 13 14 14 15 15 14 15 15 16 19 16 19 19 17 20 17 20 20 18 21 18 21 21 22 23 22 23 23 24 25 24 25 25 26 27 26 27 27 4 5 5 4 6 6 5 6 6 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 127.2689 126.7099 126.9778 126.4506 126.8479 126.2305 114.0575 114.0235 114.0984 118.0401 114.8082 122.4113 115.5374 115.4169 118.0699 114.7889 122.3914 115.5398 115.4061 118.0636 114.8288 122.352 115.5397 115.3992 115.909 117.1404 119.4796 118.3695 115.3143 115.8715 117.0316 119.4079 118.4317 115.3982 115.7834 117.0453 119.4029 118.5286 115.3767 116.7492 117.2712 125.9155 116.9118 117.1212 125.8874 116.9971 117.0462 125.9052 110.663 110.3352 110.6265 108.053 108.6469 108.4384 110.568 110.6573 110.3579 108.6452 108.4414 108.0951 110.64 110.3826 110.5943 108.0255 108.6383 108.4829 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-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|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 13 13 7 7 10 10 14 14 14 14 8 8 11 11 15 15 15 15 9 9 12 12 14 14 13 13 15 15 13 13 15 15 14 14 16 16 19 19 1 1 1 10 10 10 19 19 19 17 17 20 20 2 2 2 11 11 11 20 20 20 18 18 21 21 3 3 3 12 12 12 21 21 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 7 7 10 10 13 13 13 13 8 8 11 11 14 14 14 14 9 9 12 12 15 15 15 15 13 13 14 14 13 13 15 15 14 14 15 15 10 10 10 10 16 16 16 16 16 16 16 16 16 11 11 11 11 17 17 17 17 17 17 17 17 17 12 12 12 12 18 18 18 18 18 18 18 18 16 19 22 23 4 5 4 5 17 20 24 25 4 6 4 6 18 21 26 27 5 6 5 6 1 5 2 6 1 4 3 6 2 4 3 5 22 23 22 23 28 29 30 28 29 30 28 29 30 24 25 24 25 31 32 33 31 32 33 31 32 33 26 27 26 27 34 35 36 34 35 36 34 35 -130.3421 11.0939 132.0303 -9.5237 53.1079 -129.6289 134.546 -48.1908 -130.6636 10.7671 132.4428 -9.0546 52.4696 -130.5821 133.4902 -49.5615 -130.9719 10.4947 132.5525 -8.7999 51.5208 -130.9308 132.2572 -50.1944 176.4134 -0.5828 174.408 -2.2391 -173.8868 3.0953 174.0213 -3.2829 -174.5581 2.0827 -176.3777 0.9252 -1.1767 148.5336 -151.2638 -1.5534 -37.7073 81.8296 -158.1765 30.965 150.5019 -89.5042 -178.9149 -59.378 60.6159 -1.2603 148.6278 -151.2856 -1.3975 -158.2192 -37.7943 81.806 -89.4805 30.9444 150.5447 60.5816 -178.9936 -59.3932 -1.4018 148.6252 -151.3298 -1.3028 -37.7767 81.7416 -158.1989 31.0037 150.5221 -89.4185 -179.0296 -59.5112 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 0 0 0 0 0 0 228.1685999999999 AuxInfo=1/0/N:16,17,18,10,11,12,7,8,9,13,14,15,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:10.3,11.3,12.3,13.2,14.2,15.2/rA:36NNNN2N2N2CCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s1s7;s2s8;s3s9;s1s4s5;s2s4s6;s3s5s6;s7;s8;s9;s7;s8;s9;s10;s10;s11;s11;s12;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.699538 0.000000 4.699539 4.699487 0.000000 2.349865 2.350024 4.098597 0.000000 2.349948 4.098657 2.349943 2.399479 0.000000 4.098713 2.349882 2.349958 2.399574 2.399622 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9.535363 8.841264 0.000000 3.023769 5.709672 7.516719 3.875613 5.244921 6.294586 2.163702 5.638777 8.292052 3.543142 6.874422 8.728056 3.952824 5.201907 6.228752 1.104390 5.850116 9.181454 2.575914 5.173570 7.936408 3.895830 4.424855 7.732954 7.246255 9.611602 8.704640 1.786946 0.000000 3.474017 7.004675 8.118962 4.976709 5.768230 7.262417 2.168104 7.173197 8.609493 3.195385 8.303199 9.284894 4.673065 6.332675 6.942503 1.105343 7.361424 9.404389 2.588282 6.815046 8.078598 3.336246 3.961438 9.118568 8.693742 10.246726 9.260521 1.794419 1.792667 0.000000 7.009912 3.474058 8.100940 4.973524 7.265498 5.768571 7.172821 2.167457 9.388614 8.304074 3.193914 8.695474 6.335270 4.671002 6.939823 7.364545 1.105250 10.653946 6.808316 2.587085 9.441229 9.123570 8.691120 3.333830 3.960988 9.184084 8.308995 7.931315 6.476778 8.079496 0.000000 6.672594 2.723959 7.377339 4.501318 6.663741 5.037546 6.782598 2.167323 8.514805 7.825044 2.814115 7.767358 5.848355 4.022301 6.246131 7.280746 1.103582 9.900971 6.201604 3.122972 8.447836 8.775436 7.997272 2.659801 3.870673 8.339393 7.201568 7.998770 6.552119 7.924058 1.794265 0.000000 5.712679 3.024637 7.526241 3.881030 6.296458 5.245245 5.636127 2.164189 8.680706 6.872975 3.543109 8.215480 5.206072 3.954233 6.230711 5.849197 1.104442 9.987327 5.166030 2.576322 8.553001 7.734234 7.242339 3.894186 4.425373 8.888447 7.796713 6.554093 4.998043 6.472881 1.792669 1.787406 0.000000 6.661789 7.382835 2.723595 6.673923 4.509692 5.035520 7.975700 8.539163 2.167096 6.936829 7.790967 2.813083 5.853172 6.251520 4.023880 9.197801 9.914316 1.103609 8.255177 8.487751 3.122857 7.175517 6.563026 8.353248 7.244530 2.657978 3.870148 9.066895 9.634774 10.013166 10.697720 10.060577 10.200982 0.000000 5.718038 7.528287 3.024516 6.303213 3.887279 5.245525 6.915926 8.699287 2.164404 5.673223 8.233730 3.542590 5.210460 6.234548 3.956352 8.130570 9.993351 1.104353 7.272520 8.587413 2.577291 5.785928 5.240096 8.896985 7.833421 3.892663 4.426223 7.963174 8.730415 8.839500 10.855528 10.193669 10.086831 1.786567 0.000000 7.037117 8.091927 3.474521 7.260691 4.972117 5.768585 8.152616 9.394327 2.167837 6.984545 8.703099 3.193091 6.333988 6.936111 4.671522 9.490424 10.643954 1.105354 8.316353 9.463691 2.587267 7.248275 6.363938 9.180448 8.338646 3.332845 3.961327 9.459051 10.053033 10.158750 11.534247 10.673073 10.839237 1.794294 1.793148 0.000000 0.4163219 0.3074816 0.1820140 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= 207 207 207 208 208 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 9190 LenP2D= 29160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.26D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 208 208 208 208 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -794.980261003163 -795.111340405386 -0.131079402223 -795.317709448692 -0.206369043306 -795.322700506001 -0.004991057308 -795.330271891265 -0.007571385264 -795.331812633166 -0.001540741901 -795.331888064761 -0.000075431595 -795.331895319519 -0.000007254759 -795.331977095179 -0.000081775660 -795.331977405826 -0.000000310647 -795.331977390952 0.000000014875 -795.331977462555 -0.000000071604 -795.331977464026 -0.000000001471 -795.331977464336 -0.000000000310 -795.331977464354 -0.000000000019 -795.331977464 15 7.933103077068e+02 -4.471554003607e+03 1.572694550881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905428. IVT= 161614 IEndB= 161614 NGot= 4160749568 MDV= 3885953189 LenX= 3885953189 LenY= 3885906092 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.79850818e-01 -1.08526005e+00 -9.26465804e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 7 7 7 7 7 7 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 1 1 1 1 1 0.026140259 0.041647618 -0.005976306 -0.038533675 0.028412894 -0.003688221 -0.047077154 0.000321815 0.009579856 -0.000874355 0.015364131 -0.002237512 0.002216321 -0.016663871 0.002053105 0.003573464 -0.003295991 0.000237932 -0.008398422 -0.015440067 -0.005915604 0.012492932 -0.008036326 0.008910121 0.013816882 -0.000893878 -0.010634953 -0.000813548 -0.012744406 0.019106130 0.006240798 -0.014890905 -0.015265144 0.015807027 0.007035977 0.013754290 -0.037260172 0.010501400 0.002588970 0.030503759 0.024404222 -0.007558681 0.010661625 -0.040646336 0.005135690 -0.014260805 0.014816667 -0.015019668 0.006652829 0.022218200 0.010033495 -0.009678391 -0.021161356 -0.009813814 0.004817125 -0.014056653 0.001737763 0.001382217 -0.014503919 0.002711387 0.009597799 0.010713499 -0.003368709 -0.007909502 0.004343052 0.005854271 0.000968041 -0.011057762 0.004798563 0.006001679 0.005104925 -0.007180273 0.004025634 -0.011333870 -0.002269176 0.002589535 -0.008099047 0.006636722 0.010234381 0.006348625 0.001210404 0.000509221 0.004221901 0.002835727 0.000165208 0.002945640 -0.007253163 -0.006559336 -0.004486852 -0.000708643 0.007843334 -0.001042330 0.001525053 -0.002048005 0.002773807 -0.003819785 -0.001725448 0.004430511 0.006143464 -0.002750900 -0.001171745 0.004169615 -0.004798057 -0.002182168 -0.005800473 0.006447701 -0.003897401 -0.002512433 0.047077154 0.013189516 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -795.398588151100 -795.398929315127 -0.000341164028 -795.398915380085 0.000013935042 -795.398933221808 -0.000017841723 -795.398980646725 -0.000047424917 -795.398980624195 0.000000022530 -795.398980950382 -0.000000326187 -795.398981034445 -0.000000084064 -795.398981070674 -0.000000036229 -795.398981070879 -0.000000000205 -795.398981070930 -0.000000000050 -795.398981070936 -0.000000000006 -795.398981071 12 7.917852963959e+02 -4.415142429902e+03 1.545982570440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905428. IVT= 161614 IEndB= 161614 NGot= 4160749568 MDV= 3885953189 LenX= 3885953189 LenY= 3885906092 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.017674 -14.017355 -14.017091 -13.985000 -13.984803 -13.984677 -9.994959 -9.994836 -9.994673 -9.947261 -9.946932 -9.946296 -9.935643 -9.934606 -9.934329 -9.890164 -9.889859 -9.889493 -0.946733 -0.912323 -0.911896 -0.881034 -0.808928 -0.808561 -0.692190 -0.690438 -0.676108 -0.646603 -0.641608 -0.625572 -0.554169 -0.547618 -0.537114 -0.519500 -0.511408 -0.490630 -0.488550 -0.461827 -0.458720 -0.427827 -0.421902 -0.417630 -0.379992 -0.374761 -0.374071 -0.371147 -0.362706 -0.359359 -0.357849 -0.329435 -0.328239 -0.326856 -0.309646 -0.308864 -0.305935 -0.299865 -0.297797 -0.294797 -0.286148 -0.282569 -0.280660 -0.204852 -0.202620 -0.199477 -0.195102 -0.193913 -0.044983 -0.043761 0.056936 0.058320 0.062094 0.068360 0.086783 0.094901 0.099084 0.099722 0.103867 0.105730 0.107149 0.109491 0.114230 0.115701 0.120344 0.124140 0.149967 0.152244 0.153289 0.162057 0.162974 0.163618 0.173267 0.174858 0.176334 0.194886 0.202582 0.209473 0.210731 0.218122 0.221519 0.232292 0.240263 0.243429 0.245091 0.253657 0.255035 0.259306 0.262237 0.268006 0.271371 0.286565 0.290943 0.294337 0.300736 0.301456 0.307023 0.314820 0.315846 0.323468 0.326539 0.338891 0.342363 0.356956 0.375213 0.377386 0.377569 0.382263 0.390846 0.398548 0.406167 0.414191 0.417552 0.425754 0.428462 0.430184 0.447066 0.448603 0.451882 0.460683 0.474515 0.482611 0.499750 0.507324 0.517246 0.544903 0.566672 0.627270 0.638779 0.653821 0.678779 0.690182 0.701038 0.703275 0.711488 0.744978 0.762656 0.777445 0.793469 0.813054 0.819129 0.847267 0.848826 0.866992 0.869158 0.882659 0.889176 0.901629 0.909594 0.911395 0.949527 0.957620 0.963805 1.011014 1.016660 1.046673 1.054508 1.064386 1.067024 1.080429 1.092142 1.093818 1.101466 1.108517 1.133986 1.153888 1.169896 1.182600 1.194506 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-0.01757 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15942 0.83072 0.84652 0.76409 0.92486 0.98691 1.11110 -0.02002 0.15374 0.33012 1.15942 0.83072 0.84642 0.76423 0.94770 0.95544 1.11936 0.06070 0.05954 0.34571 1.15943 0.83071 0.84712 0.76684 0.97799 0.93160 1.11048 0.13856 -0.00857 0.33352 1.15970 0.83036 0.88356 0.72803 0.91914 1.10367 0.92347 -0.06904 0.26984 0.31301 1.15970 0.83036 0.88358 0.72842 1.00359 1.01950 0.92331 0.08601 0.11214 0.31666 1.15970 0.83036 0.88374 0.72832 1.11257 0.91214 0.92192 0.28338 -0.08317 0.31186 1.17437 0.81421 0.75337 0.51701 0.85971 0.84811 0.88149 0.09892 -0.00681 0.10351 1.17437 0.81421 0.75328 0.51748 0.88421 0.81396 0.89154 0.10813 -0.01549 0.10214 1.17437 0.81421 0.75329 0.51671 0.87937 0.82679 0.88338 0.06446 0.03360 0.09806 1.17432 0.81429 0.75106 0.61580 0.85135 0.88576 0.89981 0.14808 0.10862 0.20333 1.17432 0.81429 0.75121 0.61732 0.83474 0.89445 0.90735 0.09615 0.15162 0.21207 1.17432 0.81429 0.75123 0.61701 0.86033 0.88066 0.89534 0.08583 0.17000 0.20381 1.17441 0.81425 0.78522 0.29161 0.87164 0.88454 0.78562 0.01983 0.20496 0.21435 1.17441 0.81425 0.78538 0.29189 0.87942 0.87877 0.78358 0.11986 0.10628 0.21743 1.17441 0.81424 0.78552 0.29134 0.88373 0.87303 0.78447 0.20151 0.02672 0.21432 1.17423 0.81435 0.72872 0.69437 0.90635 0.89983 0.91509 0.19717 0.17717 0.19746 1.17423 0.81435 0.72868 0.69442 0.93174 0.87992 0.90951 0.23402 0.14772 0.19128 1.17423 0.81435 0.72866 0.69488 0.93116 0.88039 0.90987 0.22807 0.15381 0.18961 0.51491 0.23550 0.51475 0.23338 0.51515 0.23818 0.51383 0.25272 0.51152 0.24712 0.51397 0.25358 0.51106 0.24192 0.51396 0.25243 0.51118 0.24352 0.50829 0.26496 0.50810 0.25612 0.50818 0.28022 0.50819 0.27955 0.50845 0.26595 0.50816 0.25667 0.50831 0.26494 0.50799 0.25472 0.50821 0.28083 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 31 32 33 34 35 36 N N N N N N 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 H H H H H -0.087451 -0.089248 -0.087669 -0.061741 -0.063268 -0.060816 -0.043876 -0.043822 -0.044229 -0.452421 -0.453514 -0.452813 -0.046429 -0.051270 -0.049290 -0.704729 -0.705865 -0.705035 0.249591 0.251872 0.246671 0.233449 0.241354 0.232456 0.247018 0.233610 0.245298 0.226753 0.235781 0.211603 0.212254 0.225601 0.235171 0.226753 0.237290 0.210961 0.00000 -1.36417769e-01 8.56552802e-02 -5.71930885e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3467 0.2177 -1.4537 1.5103 -93.7464 -90.1559 -106.7359 0.6133 4.5252 5.5868 3.1330 6.7235 -9.8565 0.6133 4.5252 5.5868 -69.5766 29.1332 5.4155 8.0287 39.5837 0.4104 -17.3946 21.0556 -4.5973 6.3908 -3062.4948 -4162.9877 -236.3434 32.0541 -61.4336 -2.9007 1.2400 -50.3358 -13.8610 -1205.8055 -586.8302 -797.4930 -11.3076 -8.9667 5.9316 0 -795.3989811 5.367E-9 1.8E-4 2.3293129,4.9987606,-7.3280736,0.4559524,3.364378,4.1536834 C01 [X(C12H18N6)] -0.1364178 0.0856553 -0.5719309 @ 0.000173108 0.000026052 0.000316072 -0.000173479 0.000044706 -0.000667060 -0.000163505 0.000297751 -0.000154881 -0.000005137 0.000110605 -0.000054822 0.000007514 -0.000298993 -0.000016744 0.000207415 0.000054093 0.000258619 -0.000129866 -0.000092744 0.000017933 0.000162234 0.000050026 0.000114482 0.000140089 -0.000178917 0.000156937 0.000446040 0.000088766 -0.000479081 -0.000362699 -0.000114632 0.000591711 -0.000254405 0.000325804 -0.000150919 -0.000298837 0.000336338 0.000356467 0.000112689 0.000117970 -0.000224266 0.000076033 -0.000676736 -0.000104414 -0.000001219 0.000029500 0.000054649 -0.000026988 -0.000036195 -0.000034015 -0.000065344 -0.000022823 0.000092317 0.000062278 0.000020882 -0.000087422 -0.000058390 -0.000006824 0.000103585 -0.000055953 0.000064678 -0.000108970 -0.000107256 0.000023991 0.000108976 -0.000202854 -0.000151911 0.000022612 0.000061686 0.000038869 -0.000117828 0.000240266 -0.000033927 -0.000014086 0.000071176 -0.000126944 0.000068780 0.000197011 -0.000071480 -0.000018283 -0.000028012 -0.000025429 0.000054451 0.000013161 0.000093817 0.000007062 -0.000086746 0.000048768 -0.000045620 0.000047978 0.000128718 0.000039241 0.000061259 -0.000007363 -0.000068800 -0.000038723 0.000052465 -0.000016388 0.000054608 0.000018091 0.000035408 -0.000079176 -0.000042579 0.000012862 0.000004044 -0.000084394 -0.000048565 228.1685999999999 AuxInfo=1/0/N:16,17,18,10,11,12,7,8,9,13,14,15,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:10.3,11.3,12.3,13.2,14.2,15.2/rA:36NNNN2N2N2CCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s1s7;s2s8;s3s9;s1s4s5;s2s4s6;s3s5s6;s7;s8;s9;s7;s8;s9;s10;s10;s11;s11;s12;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000094344 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H18N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1685999999999 0 1 AuxInfo=1/0/N:16,17,18,10,11,12,7,8,9,13,14,15,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:10.3,11.3,12.3,13.2,14.2,15.2/rA:36NNNN2N2N2CCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s1s7;s2s8;s3s9;s1s4s5;s2s4s6;s3s5s6;s7;s8;s9;s7;s8;s9;s10;s10;s11;s11;s12;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29868.inp" -scrdir="/scratch/" chk=000094344-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 000094344 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 14 14 14 14 14 14 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 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 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 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 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| 0.000682 0.000180 0.053591 0.015720 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.544299e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1281.9756094587 216 504 216 66 66 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 36 36 36 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 0 0 0 0 0 0 228.1685999999999 AuxInfo=1/0/N:16,17,18,10,11,12,7,8,9,13,14,15,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:10.3,11.3,12.3,13.2,14.2,15.2/rA:36NNNN2N2N2CCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s1s7;s2s8;s3s9;s1s4s5;s2s4s6;s3s5s6;s7;s8;s9;s7;s8;s9;s10;s10;s11;s11;s12;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.704972 0.000000 4.705124 4.710297 0.000000 2.352298 2.354006 4.128489 0.000000 2.357773 4.126783 2.356126 2.444787 0.000000 4.127778 2.356371 2.355392 2.444337 2.444783 0.000000 1.482709 5.312748 5.972084 3.098314 3.635463 5.194797 0.000000 5.318360 1.482858 5.947672 3.092074 5.198925 3.637109 5.803290 0.000000 5.346982 5.936417 1.483145 5.189806 3.086324 3.637271 6.490105 7.260517 0.000000 1.478697 5.948196 5.318790 3.647998 3.063648 5.184066 1.543122 6.671385 5.578687 0.000000 5.952913 1.479639 5.292845 3.642954 5.187622 3.065808 6.669913 1.542684 6.623734 7.271501 0.000000 5.975358 5.280130 1.480713 5.177536 3.637809 3.065419 7.117997 6.620917 1.542419 6.484704 5.717915 0.000000 1.389448 3.572087 3.571943 1.373085 1.371795 2.740712 2.573726 4.420478 4.416112 2.563865 4.795287 4.790585 0.000000 3.571753 1.389608 3.573724 1.372519 2.741003 1.372201 4.418076 2.570757 4.787597 4.793635 2.561941 4.389365 2.303408 0.000000 3.573714 3.572692 1.390057 2.740759 1.373296 1.371706 4.796901 4.793847 2.569962 4.400541 4.396954 2.560819 2.302534 2.302516 0.000000 2.570999 6.150499 7.258091 4.055667 4.912621 6.354845 1.516007 6.307327 7.868965 2.680912 7.401046 8.483956 3.761710 5.427038 6.058117 0.000000 6.153900 2.571684 7.258105 4.057632 6.356652 4.912704 6.304581 1.516189 8.482833 7.399503 2.680430 7.842126 5.430136 3.761869 6.057978 6.651479 0.000000 6.165341 7.255620 2.571816 6.358263 4.060289 4.912299 7.375012 8.496113 1.516157 6.260121 7.856229 2.679662 5.431462 6.058376 3.762983 8.667053 9.793306 0.000000 2.185107 4.966845 6.067638 3.021895 3.861045 5.076498 1.099305 5.538746 6.554811 2.247733 6.400833 7.049224 2.794823 4.227892 4.847448 2.222009 5.867850 7.604153 0.000000 4.977432 2.184916 6.013467 3.005789 5.085327 3.865311 5.544764 1.099184 7.382144 6.408732 2.247273 6.885418 4.231164 2.788843 4.842150 5.876568 2.221948 8.494227 5.480369 0.000000 5.036436 5.992598 2.185730 5.064719 2.991057 3.867584 5.996146 7.369027 1.099293 5.051980 6.877205 2.247119 4.221823 4.829520 2.787391 7.442621 8.465345 2.221924 5.965932 7.548541 0.000000 2.191069 6.862398 5.894323 4.522560 3.738412 6.001746 2.289884 7.504091 6.082419 1.095068 8.121376 7.126673 3.384026 5.675224 5.111371 2.913039 8.275193 6.528535 3.175480 7.124904 5.620685 0.000000 2.206709 6.070334 5.008690 3.935860 2.977796 5.098773 2.278812 6.990459 5.028502 1.096907 7.432206 6.002381 2.818333 4.891095 4.225915 3.599071 7.713232 5.762214 2.538515 6.879812 4.338898 1.851917 0.000000 6.864334 2.191551 5.890711 4.522285 6.002478 3.738709 7.498860 2.288760 7.131010 8.117418 1.095165 6.068211 5.676208 3.384200 5.109727 8.273294 2.911097 8.416028 7.112750 3.174612 7.361612 9.019552 8.186927 0.000000 6.077096 2.206113 4.943259 3.922609 5.104285 2.980840 6.991662 2.278927 6.354773 7.435153 1.096660 5.424161 4.891284 2.812039 4.216784 7.717891 3.599288 7.447955 6.874318 2.538977 6.772909 8.194496 7.632093 1.852648 0.000000 6.870813 5.884341 2.191352 5.998898 4.521286 3.736102 8.084073 7.136964 2.288326 7.443534 6.076145 1.094995 5.673748 5.106078 3.383081 9.402930 8.412001 2.909871 8.061675 7.378635 3.174410 8.026535 7.013147 6.368020 5.633594 0.000000 6.119988 4.916001 2.207302 5.081316 3.910863 2.980979 7.106079 6.333017 2.279860 6.626071 5.406049 1.096748 4.881702 4.199494 2.809286 8.513862 7.413866 3.599535 6.868729 6.761599 2.540422 7.393863 6.073179 5.607473 5.299998 1.852360 0.000000 2.722770 6.671990 7.352143 4.492289 5.039109 6.664797 2.167289 6.788995 7.966907 2.814829 7.830672 8.675708 4.019334 5.845241 6.243917 1.103655 7.284422 8.598151 3.123136 6.214029 7.632507 2.662486 3.871147 8.778057 8.006409 9.535363 8.841264 0.000000 3.023768 5.709672 7.516718 3.875613 5.244921 6.294585 2.163702 5.638776 8.292051 3.543142 6.874421 8.728056 3.952824 5.201907 6.228751 1.104390 5.850115 9.181453 2.575914 5.173570 7.936408 3.895830 4.424854 7.732953 7.246254 9.611601 8.704639 1.786946 0.000000 3.474017 7.004675 8.118962 4.976710 5.768230 7.262417 2.168104 7.173197 8.609493 3.195385 8.303199 9.284895 4.673065 6.332675 6.942503 1.105343 7.361423 9.404389 2.588282 6.815046 8.078598 3.336247 3.961438 9.118568 8.693741 10.246727 9.260521 1.794419 1.792667 0.000000 7.009913 3.474059 8.100940 4.973524 7.265498 5.768571 7.172822 2.167457 9.388614 8.304074 3.193914 8.695475 6.335270 4.671001 6.939823 7.364545 1.105251 10.653946 6.808316 2.587085 9.441230 9.123571 8.691120 3.333830 3.960988 9.184084 8.308995 7.931315 6.476779 8.079496 0.000000 6.672594 2.723959 7.377339 4.501318 6.663741 5.037546 6.782599 2.167323 8.514805 7.825044 2.814115 7.767358 5.848355 4.022301 6.246132 7.280746 1.103582 9.900972 6.201604 3.122971 8.447837 8.775436 7.997271 2.659801 3.870672 8.339393 7.201568 7.998769 6.552119 7.924058 1.794264 0.000000 5.712679 3.024637 7.526241 3.881030 6.296458 5.245245 5.636127 2.164188 8.680706 6.872975 3.543108 8.215480 5.206072 3.954232 6.230711 5.849197 1.104442 9.987327 5.166029 2.576321 8.553001 7.734234 7.242339 3.894185 4.425372 8.888446 7.796712 6.554093 4.998043 6.472881 1.792669 1.787405 0.000000 6.661790 7.382834 2.723596 6.673924 4.509693 5.035520 7.975700 8.539163 2.167096 6.936830 7.790967 2.813083 5.853173 6.251520 4.023880 9.197802 9.914316 1.103610 8.255178 8.487752 3.122858 7.175518 6.563026 8.353247 7.244530 2.657978 3.870149 9.066895 9.634774 10.013167 10.697720 10.060577 10.200982 0.000000 5.718038 7.528286 3.024515 6.303213 3.887279 5.245524 6.915926 8.699287 2.164404 5.673223 8.233730 3.542590 5.210460 6.234548 3.956352 8.130570 9.993350 1.104352 7.272520 8.587413 2.577291 5.785928 5.240096 8.896984 7.833421 3.892663 4.426223 7.963173 8.730414 8.839500 10.855528 10.193669 10.086831 1.786568 0.000000 7.037117 8.091926 3.474521 7.260691 4.972117 5.768585 8.152615 9.394326 2.167837 6.984544 8.703099 3.193091 6.333988 6.936111 4.671522 9.490424 10.643953 1.105354 8.316353 9.463691 2.587267 7.248274 6.363938 9.180447 8.338646 3.332845 3.961327 9.459051 10.053033 10.158750 11.534247 10.673072 10.839237 1.794294 1.793147 0.000000 C12H18N6 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 0 0 0 0 0 0 228.1685999999999 AuxInfo=1/0/N:16,17,18,10,11,12,7,8,9,13,14,15,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:10.3,11.3,12.3,13.2,14.2,15.2/rA:36NNNN2N2N2CCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s1s7;s2s8;s3s9;s1s4s5;s2s4s6;s3s5s6;s7;s8;s9;s7;s8;s9;s10;s10;s11;s11;s12;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4163219 0.3074816 0.1820140 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 9190 LenP2D= 29160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.26D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 207 207 207 207 207 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -795.083037535197 -795.201437941817 -0.118400406619 -795.381521041649 -0.180083099832 -795.385826711249 -0.004305669600 -795.397366750434 -0.011540039185 -795.398866811718 -0.001500061284 -795.398899476169 -0.000032664451 -795.398903492132 -0.000004015963 -795.398971698023 -0.000068205891 -795.398971581267 0.000000116756 -795.398971970415 -0.000000389148 -795.398972064386 -0.000000093971 -795.398972081181 -0.000000016795 -795.398972081269 -0.000000000088 -795.398972081364 -0.000000000095 -795.398972081341 0.000000000023 -795.398972081 16 7.917853657484e+02 -4.415142713376e+03 1.545982766087e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754451. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.90D-15 1.00D-09 XBig12= 3.73D+02 8.86D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.90D-15 1.00D-09 XBig12= 1.50D+02 2.33D+00. 108 vectors produced by pass 2 Test12= 9.90D-15 1.00D-09 XBig12= 3.16D-01 4.89D-02. 108 vectors produced by pass 3 Test12= 9.90D-15 1.00D-09 XBig12= 1.09D-04 8.34D-04. 70 vectors produced by pass 4 Test12= 9.90D-15 1.00D-09 XBig12= 6.91D-09 6.95D-06. 7 vectors produced by pass 5 Test12= 9.90D-15 1.00D-09 XBig12= 5.84D-13 5.34D-08. 1 vectors produced by pass 6 Test12= 9.90D-15 1.00D-09 XBig12= 1.91D-16 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 510 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.915 -0.260 218.590 -1.832 -2.825 106.597 381.128 -1.182 374.254 -10.780 -13.639 183.785 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2323S 2017-06-21T09:27:42.000+02:00 -14.01767 -14.01736 -14.01708 -13.98500 -13.98480 -13.98468 -9.99496 -9.99484 -9.99467 -9.94726 -9.94693 -9.94629 -9.93564 -9.93460 -9.93433 -9.89017 -9.88986 -9.88949 -0.94673 -0.91232 -0.91189 -0.88103 -0.80893 -0.80856 -0.69219 -0.69044 -0.67611 -0.64660 -0.64161 -0.62557 -0.55417 -0.54762 -0.53711 -0.51950 -0.51141 -0.49063 -0.48855 -0.46183 -0.45872 -0.42783 -0.42190 -0.41763 -0.37999 -0.37476 -0.37407 -0.37115 -0.36271 -0.35936 -0.35785 -0.32943 -0.32824 -0.32685 -0.30964 -0.30886 -0.30593 -0.29986 -0.29780 -0.29480 -0.28615 -0.28257 -0.28066 -0.20485 -0.20262 -0.19948 -0.19510 -0.19391 -0.04498 -0.04376 0.05694 0.05832 0.06210 0.06836 0.08680 0.09491 0.09909 0.09973 0.10387 0.10573 0.10715 0.10949 0.11423 0.11570 0.12035 0.12414 0.14997 0.15224 0.15329 0.16206 0.16298 0.16362 0.17327 0.17486 0.17634 0.19491 0.20259 0.20948 0.21074 0.21813 0.22153 0.23233 0.24027 0.24343 0.24511 0.25366 0.25505 0.25932 0.26225 0.26801 0.27137 0.28657 0.29094 0.29433 0.30074 0.30146 0.30703 0.31483 0.31585 0.32347 0.32654 0.33890 0.34237 0.35697 0.37521 0.37740 0.37758 0.38227 0.39086 0.39855 0.40617 0.41420 0.41756 0.42576 0.42847 0.43019 0.44708 0.44859 0.45189 0.46069 0.47452 0.48261 0.49975 0.50732 0.51727 0.54490 0.56667 0.62727 0.63879 0.65383 0.67877 0.69021 0.70104 0.70328 0.71150 0.74499 0.76267 0.77745 0.79347 0.81307 0.81914 0.84726 0.84883 0.86699 0.86918 0.88267 0.88919 0.90163 0.90959 0.91140 0.94953 0.95763 0.96380 1.01101 1.01666 1.04668 1.05452 1.06439 1.06702 1.08043 1.09215 1.09382 1.10147 1.10852 1.13399 1.15389 1.16990 1.18261 1.19451 1.20920 1.22739 1.28881 1.30750 1.32281 1.34238 1.39865 1.40867 1.47898 1.51381 1.51511 22.40101 22.45358 22.45626 22.47357 22.47475 22.47758 22.57235 22.57648 22.57834 22.63247 22.63355 22.63400 31.47194 31.51247 31.51319 31.54520 31.57681 31.57815 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 31 32 33 34 35 36 N N N N N N 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 H H H H H -0.087440 -0.089260 -0.087688 -0.061803 -0.063318 -0.060910 -0.043936 -0.043799 -0.044247 -0.452378 -0.453523 -0.452783 -0.046355 -0.051104 -0.049274 -0.704739 -0.705862 -0.705010 0.249598 0.251843 0.246677 0.233441 0.241344 0.232448 0.247012 0.233607 0.245292 0.226759 0.235791 0.211611 0.212252 0.225600 0.235173 0.226747 0.237283 0.210952 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N N N N C C C C C C C C C C C C -0.087440 -0.089260 -0.087688 -0.061803 -0.063318 -0.060910 0.205662 0.208045 0.202431 0.022407 0.025937 0.026115 -0.046355 -0.051104 -0.049274 -0.030579 -0.032837 -0.030029 0.00000 -8.10904250e-02 1.57527171e-01 5.67142599e-01 2.39915071e+02 -2.60117050e-01 2.18590435e+02 -1.83216494e+00 -2.82538331e+00 1.06596692e+02 -7.7683 0.0004 0.0005 0.0005 3.0633 6.4603 37.7192 46.6958 53.3753 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.7008 46.6829 53.3601 67.6406 72.2342 78.6564 111.2038 125.6226 130.4592 190.2540 194.9659 203.3303 211.1754 212.3855 235.5746 258.2464 273.7077 325.4291 367.8548 383.2193 387.2679 423.6949 452.8672 502.0195 506.3766 509.0501 627.2671 696.5553 698.9591 743.6229 751.3827 786.4926 789.5704 802.9322 823.4917 869.7285 885.1838 887.7925 891.5094 895.6723 930.7021 949.9139 1015.2784 1016.4251 1020.3924 1022.9982 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