Gaussian 09 GINC-KIMIK2074 CBGUSER 000287023 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 461.10324799999967 0 1 AuxInfo=1/0/N:29,28,26,25,27,23,21,19,18,20,22,24,11,12,7,8,3,4,1,2,5,6,9,10,13,14,15,17,16/E:(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27)/CRV:3.3,4.3,5.3,28.1/rA:36FFFFFFFFFFFFFFFOO1CCCCCCCC3C3C3CCHHHHHHH/rB:;;;;;;;;;;;;;;;;s1s2;s3s4s18;s5s6s18;s7s8s19;s9s10s20;s11s12s21;s13s14s15s22;s23;s25;s16s17s26;s16;s28;s25;s26;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21497.inp" -scrdir="/scratch/" chk=000287023.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000287023 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 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 17 18 18 19 20 21 22 23 25 25 26 26 28 28 28 29 29 29 18 18 19 19 20 20 21 21 22 22 23 23 24 24 24 27 28 27 19 20 21 22 23 24 25 26 30 27 31 29 32 33 34 35 36 1.3494 1.3519 1.35 1.3518 1.3521 1.3524 1.3492 1.3518 1.3525 1.351 1.3537 1.3562 1.3375 1.3364 1.3373 1.3676 1.4758 1.2095 1.5691 1.5701 1.5694 1.5666 1.5758 1.5653 1.504 1.3331 1.1041 1.4901 1.0962 1.5116 1.1037 1.1037 1.0993 1.0993 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 1 1 1 2 2 19 3 3 3 4 4 18 5 5 5 6 6 18 7 7 7 8 8 19 9 9 9 10 10 20 11 11 11 12 12 21 13 13 13 14 14 15 23 23 26 25 25 27 16 16 17 16 16 16 29 29 32 28 28 28 34 34 35 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 28 2 19 20 19 20 20 4 18 21 18 21 21 6 18 22 18 22 22 8 19 23 19 23 23 10 20 24 20 24 24 12 21 25 21 25 25 14 15 22 15 22 22 26 30 30 27 31 31 17 26 26 29 32 33 32 33 33 34 35 36 35 36 36 116.8141 102.1416 110.3239 109.3394 109.0806 108.2202 116.7165 102.1759 108.9866 109.946 109.2816 108.7753 116.6878 101.9298 108.859 108.8996 108.9665 108.6024 118.3342 102.3736 110.0026 110.0916 109.033 108.9097 115.5953 102.1585 108.758 108.3964 109.7411 109.1006 117.5678 101.2983 109.2186 113.2708 108.6784 109.7918 113.7884 104.8836 104.7229 113.0796 105.1398 114.184 113.8714 124.3427 114.4342 121.2222 120.0048 125.1589 114.8363 122.7012 108.4665 128.8322 103.5738 107.501 107.4758 113.8235 113.8229 110.0562 111.5584 111.5609 111.1817 106.5927 107.8639 107.8618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D82 28 28 27 27 27 1 1 1 2 2 2 20 20 20 1 1 1 2 2 2 19 19 19 3 3 3 4 4 4 18 18 18 5 5 5 6 6 6 18 18 18 7 7 7 8 8 8 19 19 19 9 9 9 10 10 10 20 20 20 11 11 12 12 21 21 23 23 30 30 25 25 31 31 16 16 16 32 32 32 33 33 33 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 28 28 28 28 28 27 27 28 28 28 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29 29 29 17 26 29 32 33 3 4 21 3 4 21 3 4 21 5 6 22 5 6 22 5 6 22 7 8 23 7 8 23 7 8 23 9 10 24 9 10 24 9 10 24 11 12 25 11 12 25 11 12 25 13 14 15 13 14 15 13 14 15 26 30 26 30 26 30 27 31 27 31 16 17 16 17 34 35 36 34 35 36 34 35 36 0.0783 179.995 -179.7814 -58.9959 59.4456 172.4135 -76.6906 47.1924 60.9784 171.8743 -64.2428 -62.0111 48.8848 172.7678 -61.1588 -171.5466 63.8049 49.3408 -61.047 174.3045 172.7738 62.3861 -62.2624 -80.5309 167.9502 44.9004 168.3473 56.8284 -66.2215 44.2056 -67.3133 169.6368 -61.4832 -172.4725 62.1093 48.7459 -62.2435 172.3383 173.573 62.5836 -62.8346 55.8324 -53.8535 -176.5123 167.3319 57.646 -65.0129 -69.5531 -179.2391 58.1021 -40.0716 79.7584 -159.4563 70.4197 -169.7503 -48.965 -163.8464 -44.0164 76.7689 20.1159 -159.5469 132.5374 -47.1253 -105.417 74.9202 179.866 -0.1585 -0.4931 179.4825 179.2809 -0.809 -0.6971 179.213 -59.4943 59.6009 -179.9471 -175.9039 -56.8087 63.6433 56.8848 175.9801 -63.568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 216 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= 17766 NPrTT= 95025 LenC2= 13773 LenP2D= 42004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.58D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00220 0.00288 0.00326 0.00524 0.00612 0.00689 0.00700 0.00891 0.01165 0.01669 0.01985 0.02120 0.02936 0.04059 0.04421 0.04829 0.05065 0.05253 0.05407 0.05501 0.05664 0.05680 0.05771 0.05858 0.06796 0.06886 0.06957 0.07205 0.07991 0.08234 0.08901 0.08970 0.11199 0.13488 0.13531 0.14054 0.14452 0.14897 0.15065 0.15681 0.15945 0.15989 0.15997 0.16002 0.16147 0.18467 0.19621 0.20048 0.20261 0.20763 0.21082 0.21801 0.21923 0.22004 0.23176 0.23664 0.24378 0.24634 0.25009 0.25038 0.25054 0.25274 0.25306 0.25670 0.25878 0.26133 0.26506 0.26775 0.27148 0.29397 0.29877 0.31267 0.31928 0.33228 0.33275 0.33280 0.33412 0.33761 0.33763 0.33994 0.34105 0.35034 0.39799 0.45651 0.47913 0.51336 0.53596 0.53933 0.54583 0.54599 0.54635 0.54770 0.54863 0.55087 0.55241 0.55349 0.57225 0.57719 0.57935 0.58794 0.98950 RFO step: Lambda=-1.86338181D-07. 1 2 3 0.00188563 0.00000267 0.00000000 0.00000133 0.00000010 0.00000010 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 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 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 D82 2.67649 2.66822 2.66992 2.68155 2.67446 2.67397 2.66705 2.68244 2.67666 2.66138 2.69049 2.71592 2.63977 2.64285 2.64490 2.62730 2.83471 2.37121 2.97332 2.99617 2.98016 2.99834 2.98060 2.96998 2.82990 2.56064 2.07159 2.81773 2.06748 2.87936 2.08806 2.08812 2.08457 2.08459 2.08816 2.02632 1.88372 1.90410 1.88247 1.87656 1.84263 2.06673 1.87287 1.88382 1.91563 1.89639 1.87657 2.01383 1.88397 1.83515 1.85465 1.87719 1.85265 2.14789 1.88214 1.90148 1.90584 1.87814 1.87772 2.01422 1.87064 1.83984 1.86376 1.91803 1.88745 2.07361 1.85236 1.87921 1.96514 1.82974 1.90785 2.01790 1.89262 1.88608 1.90586 1.90115 1.93876 1.93807 2.14693 2.02878 2.10717 2.09562 2.13686 2.05071 2.17109 1.91383 2.19827 1.86421 1.88372 1.88328 1.96995 1.96994 1.88901 1.93811 1.93749 1.91282 1.89362 1.89038 1.89015 0.00067 -3.14075 -3.13758 -1.01470 1.02298 2.90288 -1.35468 0.75348 0.86431 2.88993 -1.28509 -1.21962 0.80601 2.91417 -1.12494 -3.12962 0.99555 0.88542 -1.11926 3.00591 2.98687 0.98220 -1.17582 -1.45696 2.79004 0.69372 2.79440 0.75822 -1.33811 0.67551 -1.36068 2.82618 -0.82258 -2.83303 1.26435 1.18010 -0.83035 -3.01616 -2.93403 1.33870 -0.84710 0.91434 -1.05280 3.12856 2.95261 0.98546 -1.11636 -1.23402 3.08202 0.98019 -0.87403 1.21251 -2.95207 1.13407 -3.06257 -0.94397 -2.94862 -0.86207 1.25653 0.08762 -3.02775 2.14174 -0.97363 -2.08258 1.08524 -3.11392 0.02633 0.00031 3.14056 -3.13595 0.00583 0.00693 -3.13448 -1.05618 1.05201 3.13917 -3.12361 -1.01541 1.07175 1.01069 3.11888 -1.07715 -0.00001 0.00007 0.00003 0.00003 0.00001 0.00002 0.00001 0.00000 -0.00003 0.00002 -0.00004 0.00004 0.00000 -0.00004 0.00006 0.00001 0.00000 0.00000 -0.00008 0.00001 -0.00001 -0.00006 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00004 -0.00002 0.00001 0.00002 -0.00001 0.00005 -0.00001 0.00003 0.00000 -0.00005 -0.00002 0.00003 0.00003 0.00001 0.00006 -0.00011 0.00002 0.00002 -0.00004 -0.00004 0.00001 0.00003 0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00003 0.00004 -0.00002 -0.00002 0.00001 -0.00006 0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00002 0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00013 -0.00001 0.00007 -0.00002 -0.00006 0.00005 0.00004 0.00007 0.00013 -0.00011 0.00003 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0.00008 0.00004 0.00009 0.00009 0.00006 0.00010 0.00010 0.00006 0.00011 0.00053 0.00053 0.00044 0.00063 0.00063 0.00054 0.00062 0.00063 0.00054 0.00006 0.00002 0.00010 0.00005 0.00001 0.00008 0.00004 -0.00001 0.00007 0.00116 0.00114 0.00114 0.00111 0.00130 0.00127 -0.00006 -0.00012 -0.00004 -0.00010 0.00033 0.00004 0.00038 0.00010 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00007 -0.00006 -0.00007 -0.00003 0.00010 -0.00010 0.00002 -0.00006 0.00006 0.00009 -0.00004 -0.00013 -0.00003 -0.00020 0.00016 -0.00003 -0.00007 0.00015 0.00007 0.00001 0.00000 -0.00025 0.00006 0.00008 -0.00031 0.00009 0.00026 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00019 0.00018 -0.00001 -0.00018 0.00021 0.00006 -0.00002 -0.00001 0.00009 -0.00018 0.00007 -0.00012 0.00011 0.00006 -0.00003 -0.00004 0.00000 -0.00011 0.00023 -0.00011 0.00006 0.00025 -0.00031 0.00005 0.00012 -0.00011 -0.00012 0.00028 -0.00021 0.00000 0.00001 0.00001 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-0.00129 -0.00130 -0.00148 -0.00138 -0.00139 -0.00156 -0.00091 -0.00101 -0.00108 -0.00102 -0.00112 -0.00119 -0.00110 -0.00120 -0.00127 0.00212 0.00215 0.00207 0.00217 0.00220 0.00212 0.00222 0.00225 0.00217 0.00088 0.00095 0.00095 0.00101 0.00107 0.00107 0.00092 0.00099 0.00099 0.00062 0.00050 0.00062 0.00049 0.00072 0.00060 -0.00021 -0.00019 -0.00008 -0.00006 0.00024 -0.00059 0.00022 -0.00062 0.00009 0.00013 0.00013 0.00014 0.00017 0.00017 0.00013 0.00017 0.00016 2.67648 2.66834 2.66994 2.68156 2.67447 2.67400 2.66707 2.68244 2.67656 2.66141 2.69042 2.71598 2.63977 2.64276 2.64502 2.62735 2.83470 2.37122 2.97306 2.99622 2.98018 2.99807 2.98068 2.97011 2.82988 2.56066 2.07159 2.81771 2.06748 2.87935 2.08807 2.08812 2.08457 2.08459 2.08816 2.02627 1.88364 1.90390 1.88262 1.87652 1.84259 2.06690 1.87289 1.88384 1.91552 1.89647 1.87652 2.01388 1.88392 1.83529 1.85464 1.87720 1.85256 2.14788 1.88207 1.90160 1.90581 1.87818 1.87800 2.01390 1.87074 1.83994 1.86360 1.91789 1.88763 2.07354 1.85236 1.87909 1.96511 1.82977 1.90785 2.01800 1.89272 1.88594 1.90583 1.90107 1.93869 1.93829 2.14688 2.02883 2.10718 2.09563 2.13684 2.05071 2.17107 1.91380 2.19831 1.86420 1.88370 1.88331 1.96994 1.96994 1.88902 1.93810 1.93752 1.91277 1.89363 1.89038 1.89016 0.00112 -3.14111 -3.13776 -1.01491 1.02279 2.90286 -1.35462 0.75355 0.86450 2.89020 -1.28480 -1.21947 0.80623 2.91441 -1.12455 -3.12924 0.99606 0.88579 -1.11890 3.00639 2.98728 0.98259 -1.17530 -1.45831 2.78869 0.69218 2.79311 0.75692 -1.33959 0.67413 -1.36206 2.82462 -0.82350 -2.83405 1.26326 1.17907 -0.83148 -3.01735 -2.93514 1.33750 -0.84837 0.91646 -1.05066 3.13062 2.95478 0.98766 -1.11424 -1.23180 3.08427 0.98236 -0.87315 1.21346 -2.95113 1.13508 -3.06150 -0.94290 -2.94769 -0.86109 1.25751 0.08824 -3.02725 2.14235 -0.97314 -2.08186 1.08584 -3.11413 0.02614 0.00023 3.14050 -3.13570 0.00524 0.00715 -3.13510 -1.05609 1.05214 3.13930 -3.12347 -1.01524 1.07192 1.01082 3.11905 -1.07698 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000022 0.006200 0.001885 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.225711e-07 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 17 18 18 19 20 21 22 23 25 25 26 26 28 28 28 29 29 29 18 18 19 19 20 20 21 21 22 22 23 23 24 24 24 27 28 27 19 20 21 22 23 24 25 26 30 27 31 29 32 33 34 35 36 1.4163 1.412 1.4129 1.419 1.4153 1.415 1.4113 1.4195 1.4164 1.4083 1.4237 1.4372 1.3969 1.3985 1.3996 1.3903 1.5001 1.2548 1.5734 1.5855 1.577 1.5867 1.5773 1.5716 1.4975 1.355 1.0962 1.4911 1.0941 1.5237 1.105 1.105 1.1031 1.1031 1.105 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 27 1 1 1 2 2 19 3 3 3 4 4 18 5 5 5 6 6 18 7 7 7 8 8 19 9 9 9 10 10 20 11 11 11 12 12 21 13 13 13 14 14 15 23 23 26 25 25 27 16 16 17 16 16 16 29 29 32 28 28 28 34 34 35 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 28 2 19 20 19 20 20 4 18 21 18 21 21 6 18 22 18 22 22 8 19 23 19 23 23 10 20 24 20 24 24 12 21 25 21 25 25 14 15 22 15 22 22 26 30 30 27 31 31 17 26 26 29 32 33 32 33 33 34 35 36 35 36 36 116.0997 107.929 109.0968 107.8574 107.519 105.5747 118.415 107.3074 107.9352 109.7575 108.6553 107.5197 115.3841 107.9438 105.1462 106.2636 107.5552 106.1488 123.0652 107.8388 108.9467 109.1968 107.6095 107.5853 115.4063 107.1797 105.415 106.7856 109.8953 108.1431 118.809 106.1321 107.6707 112.594 104.8361 109.3119 115.617 108.4389 108.0646 109.1979 108.9278 111.083 111.0431 123.0102 116.2404 120.7321 120.0702 122.4328 117.4969 124.394 109.6543 125.9517 106.8111 107.9295 107.9039 112.8697 112.869 108.2321 111.0457 111.0098 109.5963 108.4963 108.3107 108.2976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 28 28 27 27 27 1 1 1 2 2 2 20 20 20 1 1 1 2 2 2 19 19 19 3 3 3 4 4 4 18 18 18 5 5 5 6 6 6 18 18 18 7 7 7 8 8 8 19 19 19 9 9 9 10 10 10 20 20 20 11 11 12 12 21 21 23 23 30 30 25 25 31 31 16 16 16 32 32 32 33 33 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 28 28 28 28 27 27 28 28 28 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29 29 17 26 29 32 33 3 4 21 3 4 21 3 4 21 5 6 22 5 6 22 5 6 22 7 8 23 7 8 23 7 8 23 9 10 24 9 10 24 9 10 24 11 12 25 11 12 25 11 12 25 13 14 15 13 14 15 13 14 15 26 30 26 30 26 30 27 31 27 31 16 17 16 17 34 35 36 34 35 36 34 35 0.0382 -179.9515 -179.7702 -58.1378 58.6125 166.3226 -77.6176 43.1712 49.5213 165.5811 -73.6301 -69.8788 46.181 166.9698 -64.4545 -179.3141 57.0406 50.7307 -64.1289 172.2258 171.1353 56.2758 -67.3695 -83.4775 159.8577 39.7471 160.1075 43.4427 -76.6679 38.7038 -77.961 161.9283 -47.1306 -162.3209 72.4418 67.6145 -47.5758 -172.8131 -168.1077 76.702 -48.5353 52.3881 -60.3213 179.2531 169.172 56.4627 -63.9629 -70.7041 176.5865 56.1609 -50.0783 69.4719 -169.1414 64.9775 -175.4723 -54.0856 -168.9433 -49.3931 71.9936 5.0203 -173.4771 122.7125 -55.785 -119.323 62.1795 -178.4143 1.5085 0.0177 179.9406 -179.6764 0.3341 0.397 -179.5925 -60.5148 60.2759 179.8612 -178.9694 -58.1787 61.4066 57.9081 178.6987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 461.10324799999967 AuxInfo=1/0/N:29,28,26,25,27,23,21,19,18,20,22,24,11,12,7,8,3,4,1,2,5,6,9,10,13,14,15,17,16/E:(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27)/CRV:3.3,4.3,5.3,28.1/rA:36FFFFFFFFFFFFFFFOO1CCCCCCCC3C3C3CCHHHHHHH/rB:;;;;;;;;;;;;;;;;s1s2;s3s4s18;s5s6s18;s7s8s19;s9s10s20;s11s12s21;s13s14s15s22;s23;s25;s16s17s26;s16;s28;s25;s26;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.101420 0.000000 3.545245 2.771835 0.000000 2.942218 3.539289 2.102284 0.000000 2.776531 2.655089 4.204797 4.221641 0.000000 3.537367 2.758814 2.795403 3.404568 2.100729 0.000000 3.116480 2.703456 2.982604 3.536224 5.142191 4.860947 0.000000 2.766578 3.699169 3.538388 2.731450 5.339917 5.258165 2.104627 0.000000 4.325788 4.744711 4.729149 4.086737 2.768255 2.652760 6.647761 6.234136 0.000000 3.668516 4.318596 3.400449 2.208280 3.540401 2.786618 5.406456 4.687750 2.103320 0.000000 5.164776 4.548012 2.755205 3.739887 6.685045 5.523057 2.755827 3.536627 7.371561 5.728283 0.000000 5.217809 5.254761 4.166448 4.267846 7.428679 6.752990 2.730240 2.742443 8.235482 6.474098 2.095449 0.000000 4.410086 5.838951 5.997129 4.462024 4.156442 4.771307 7.143354 5.996332 2.660196 2.915522 8.170684 8.399477 0.000000 3.109735 4.549519 5.662617 4.532456 2.786821 4.229164 6.192894 5.403015 3.004406 3.564566 7.842832 8.002908 2.119680 0.000000 2.758341 4.576413 4.843666 3.116893 3.847495 4.466715 5.326438 3.974749 3.535458 2.751460 6.603496 6.518055 2.118120 2.123182 0.000000 7.587033 7.738843 5.099440 4.669330 8.504398 6.944758 6.926613 6.265006 7.400372 5.492944 4.944214 5.737858 7.863277 8.798837 7.141481 0.000000 7.036645 7.727275 5.522124 4.382563 8.544088 7.444583 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9.442859 4.905782 3.752484 2.453194 0.000000 10.339330 9.954766 7.276201 7.444162 10.981214 8.909023 9.425342 8.879668 10.433502 8.391296 7.147446 8.136271 10.853437 11.711217 9.932366 2.427738 4.263257 9.388571 8.005588 9.621086 8.305644 9.637507 7.255644 10.482996 6.049511 4.766937 3.720632 1.523691 0.000000 5.269070 5.879623 4.058328 3.139353 7.283917 6.297121 4.239383 2.838364 7.562462 5.544973 3.414643 2.710349 7.125522 7.206929 5.201225 4.030906 2.620471 5.047257 3.593116 6.040520 2.963429 6.204545 2.212684 6.325150 1.096239 2.134488 2.685018 5.091719 6.405523 0.000000 6.409457 5.847584 3.320687 4.099321 7.569850 5.896332 4.858586 4.850274 8.002886 6.118323 2.473006 3.828111 8.551670 8.566910 6.977962 2.487032 3.378436 5.519268 4.022505 6.321397 3.942274 6.891896 2.777723 7.666829 2.150170 1.094062 2.219608 3.986816 4.680306 3.121027 0.000000 9.089242 9.148233 6.570695 6.093510 9.897820 8.014342 8.606991 7.603302 9.098212 6.924178 6.785996 7.387754 9.103373 10.161961 8.237379 2.119345 2.710630 8.317553 6.964170 8.489984 7.315204 8.235586 6.483809 8.867548 5.085542 4.068022 2.699989 1.104956 2.202541 5.128330 4.447042 0.000000 9.793711 9.827602 7.226627 6.909425 10.941763 9.133670 8.823074 7.886646 10.447928 8.230405 6.737187 7.101841 10.358768 11.215854 9.192549 2.119034 2.717159 9.097878 7.608623 9.539326 7.607248 9.450085 6.477386 9.994049 5.090113 4.069047 2.703025 1.104983 2.202554 5.136573 4.443274 1.790506 0.000000 10.686678 10.169187 7.496933 7.893909 11.419351 9.357295 9.478986 9.113178 11.092756 9.071093 7.018020 8.048317 11.587567 12.284387 10.520117 2.684470 4.687407 9.722521 8.297093 10.084541 8.456171 10.248928 7.269661 11.113149 6.169875 4.860814 4.003021 2.178454 1.103106 6.625508 4.628573 3.116314 2.549850 0.000000 10.041865 9.510455 6.863009 7.187713 10.420124 8.264956 9.274511 8.866180 9.829554 7.902751 7.060917 8.298457 10.478664 11.327854 9.694431 2.681943 4.682364 8.993132 7.706969 9.095149 8.191023 9.138644 7.271924 10.109850 6.163082 4.856698 3.998649 2.178013 1.103118 6.616682 4.628260 2.550955 3.115988 1.790472 0.000000 11.252539 10.954917 8.285618 8.307502 11.858779 9.783018 10.449477 9.783329 11.137198 9.091361 8.218845 9.108091 11.459691 12.471038 10.656439 3.399349 4.906556 10.329725 8.965755 10.489281 9.289022 10.390945 8.260059 11.197941 6.992268 5.755188 4.581372 2.161496 1.105007 7.245591 5.749928 2.550580 2.552556 1.789914 1.789776 0.000000 0.2195981 0.0964779 0.0819890 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= 291 291 291 291 291 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 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= 17766 NPrTT= 95025 LenC2= 13338 LenP2D= 40538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.79D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 289 289 289 289 289 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2106.83421625663 -2106.02680693553 0.807409321098 -2107.05502816953 -1.028221233997 -2107.23979308505 -0.184764915522 -2107.30565707633 -0.065863991281 -2107.35464839979 -0.048991323466 -2107.35819924083 -0.003550841040 -2107.35894118765 -0.000741946814 -2107.35901023074 -0.000069043091 -2107.35905782268 -0.000047591940 -2107.35905224997 0.000005572707 -2107.35906019463 -0.000007944654 -2107.35906019894 -0.000000004310 -2107.35906051914 -0.000000320209 -2107.35906055120 -0.000000032059 -2107.35906055229 -0.000000001090 -2107.35906055235 -0.000000000058 -2107.35906055 17 2.101776247311e+03 -1.209367613257e+04 4.332705883685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299518 IEndB= 299518 NGot= 402653184 MDV= 402463027 LenX= 402463027 LenY= 402370170 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01135324e+00 9.94470375e-01 -5.35200264e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.017190596 0.008649330 0.060855436 -0.011850972 -0.034973217 -0.046338727 0.013569361 -0.015113397 -0.060104508 0.019325539 0.029251558 0.045624110 -0.056970514 -0.007091116 0.013754735 0.036254296 0.006102549 -0.046757806 -0.022524334 -0.047534027 -0.032216269 -0.001909707 0.021700628 0.060148736 -0.038273659 0.032916705 -0.030081358 0.048767812 0.012361041 0.006700115 0.005335181 -0.001816011 -0.064966505 0.004447080 -0.041965853 0.049171824 0.009597999 0.065399781 -0.001578413 -0.063320645 -0.024839536 -0.011695396 0.047105658 -0.039353419 0.031243967 -0.000545573 -0.002056546 -0.019159420 0.004440846 0.011126522 0.068444048 0.021419963 0.011385871 -0.006734228 -0.012807092 -0.020243541 0.011321428 0.015119484 0.001547393 0.022702304 0.012957060 0.014702205 -0.017099491 -0.011117942 -0.014469228 0.016634694 -0.002568345 0.042923743 0.008416224 0.002585639 -0.003325906 -0.011799876 -0.011152618 -0.011077768 0.019181247 0.010733669 0.011732030 -0.011787843 -0.009835649 -0.017976355 -0.048259717 -0.000285830 -0.000428736 -0.001993731 0.004863947 0.006054406 -0.006307188 0.000330338 0.001445084 -0.004650145 -0.002291024 -0.003143899 0.001584046 0.002877224 0.002176980 0.001547231 0.001169251 0.003429663 0.001500596 0.002336342 -0.003001419 0.000852185 -0.003577546 0.001423359 0.000550810 0.002985355 0.004081125 0.001296886 0.068444048 0.025969101 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2107.44218720391 -2107.44221854061 -0.000031336697 -2107.44229288221 -0.000074341595 -2107.44229193807 0.000000944139 -2107.44229487492 -0.000002936857 -2107.44229512326 -0.000000248338 -2107.44229528613 -0.000000162864 -2107.44229528999 -0.000000003864 -2107.44229529044 -0.000000000453 -2107.44229529057 -0.000000000123 -2107.44229529 10 2.098792855331e+03 -1.189426096358e+04 4.235365303395e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299518 IEndB= 299518 NGot= 402653184 MDV= 402463027 LenX= 402463027 LenY= 402370170 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.360226 -24.360007 -24.359516 -24.359375 -24.358410 -24.357482 -24.357072 -24.356323 -24.354542 -24.354511 -24.353387 -24.343773 -24.343737 -24.325642 -24.317449 -18.831417 -18.785134 -10.216178 -10.171777 -10.171654 -10.170777 -10.168472 -10.152991 -10.132277 -10.056353 -9.975418 -9.973044 -9.969874 -9.909940 -1.254628 -1.237377 -1.225606 -1.216477 -1.205680 -1.203748 -1.176996 -1.175347 -1.172676 -1.170499 -1.166510 -1.162863 -1.159621 -1.151485 -1.125051 -1.031563 -0.954751 -0.820275 -0.806849 -0.787169 -0.758871 -0.731085 -0.716505 -0.687362 -0.657101 -0.633218 -0.616527 -0.608301 -0.591490 -0.590591 -0.585433 -0.580318 -0.577806 -0.568271 -0.561046 -0.557817 -0.551104 -0.541195 -0.540273 -0.535973 -0.530803 -0.524265 -0.517075 -0.500438 -0.468967 -0.455907 -0.455179 -0.454051 -0.448744 -0.444398 -0.441648 -0.439099 -0.437698 -0.432930 -0.429303 -0.426628 -0.422171 -0.419595 -0.417729 -0.414244 -0.412743 -0.408631 -0.406767 -0.404144 -0.402426 -0.401380 -0.401159 -0.397702 -0.397481 -0.397002 -0.394014 -0.391277 -0.389281 -0.386465 -0.381563 -0.375530 -0.369792 -0.367239 -0.365472 -0.359226 -0.339680 -0.337613 -0.323940 -0.295941 -0.279990 -0.254875 -0.137211 -0.106073 -0.103398 -0.080793 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5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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0.22089 0.79583 0.83958 0.82301 0.11423 0.09906 0.06065 1.17445 0.81420 0.75192 0.60607 0.84987 0.78331 0.93899 0.11708 0.10255 0.09478 1.17421 0.81437 0.72594 0.68430 0.91699 0.92963 0.87697 0.19587 0.21182 0.13827 0.50089 0.18152 0.50470 0.20539 0.51202 0.25121 0.51210 0.25161 0.50829 0.25813 0.50824 0.25791 0.50652 0.27596 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 F F F F F F F F F F F F F F F O O C C C C C C C C C C C C H H H H H H H -0.125377 -0.113269 -0.122647 -0.138572 -0.116798 -0.119243 -0.125682 -0.130855 -0.125701 -0.118092 -0.153682 -0.152681 -0.120215 -0.123793 -0.130433 -0.264726 -0.233576 0.245227 0.197039 0.261035 0.258172 0.224235 0.227924 0.369171 -0.220521 -0.263365 0.252487 -0.233230 -0.668351 0.317593 0.289907 0.236765 0.236290 0.233587 0.233849 0.217524 0.00000 1.34459797e+00 9.97986934e-01 -5.16625186e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4176 2.5366 -1.3131 4.4541 -144.6114 -168.2275 -168.9747 11.3706 -8.8154 -2.6622 15.9931 -7.6230 -8.3702 11.3706 -8.8154 -2.6622 170.3390 9.2486 -17.8511 29.4177 61.0641 -40.8353 -11.7093 -14.4503 -16.5618 -18.5371 -9119.5860 -3376.6589 -1408.1999 538.2647 -15.6376 209.6545 65.9207 172.9547 58.8420 -2059.5580 -2004.8253 -807.0785 -68.8234 19.7174 -6.1757 0 -2107.4422953 9.662E-9 2.941E-5 11.8905009,-5.6674893,-6.2230116,8.4537503,-6.5540231,-1.979314 C01 [X(C12H7F15O2)] 1.344598 0.9979869 -0.5166252 @ 0.000031488 -0.000024336 -0.000002053 -0.000000839 -0.000055618 -0.000042472 0.000038250 -0.000024067 -0.000013710 -0.000003041 0.000033388 0.000005575 -0.000018938 0.000023709 0.000005472 -0.000000773 0.000026030 -0.000019549 -0.000006998 -0.000008334 0.000014022 -0.000030046 0.000007839 -0.000009862 0.000006906 -0.000009532 0.000038176 0.000038582 -0.000030458 0.000004984 -0.000027118 0.000027371 0.000029860 0.000016466 -0.000039727 0.000013106 0.000022683 0.000006429 -0.000002981 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AuxInfo=1/0/N:29,28,26,25,27,23,21,19,18,20,22,24,11,12,7,8,3,4,1,2,5,6,9,10,13,14,15,17,16/E:(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27)/CRV:3.3,4.3,5.3,28.1/rA:36FFFFFFFFFFFFFFFOO1CCCCCCCC3C3C3CCHHHHHHH/rB:;;;;;;;;;;;;;;;;s1s2;s3s4s18;s5s6s18;s7s8s19;s9s10s20;s11s12s21;s13s14s15s22;s23;s25;s16s17s26;s16;s28;s25;s26;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000287023 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H7F15O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 461.10324799999967 0 1 AuxInfo=1/0/N:29,28,26,25,27,23,21,19,18,20,22,24,11,12,7,8,3,4,1,2,5,6,9,10,13,14,15,17,16/E:(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27)/CRV:3.3,4.3,5.3,28.1/rA:36FFFFFFFFFFFFFFFOO1CCCCCCCC3C3C3CCHHHHHHH/rB:;;;;;;;;;;;;;;;;s1s2;s3s4s18;s5s6s18;s7s8s19;s9s10s20;s11s12s21;s13s14s15s22;s23;s25;s16s17s26;s16;s28;s25;s26;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22359.inp" -scrdir="/scratch/" chk=000287023-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000287023 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 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000121 0.000039 0.113089 0.028286 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.572425e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3452.6605396530 304 724 304 115 115 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 0 461.10324799999967 AuxInfo=1/0/N:29,28,26,25,27,23,21,19,18,20,22,24,11,12,7,8,3,4,1,2,5,6,9,10,13,14,15,17,16/E:(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27)/CRV:3.3,4.3,5.3,28.1/rA:36FFFFFFFFFFFFFFFOO1CCCCCCCC3C3C3CCHHHHHHH/rB:;;;;;;;;;;;;;;;;s1s2;s3s4s18;s5s6s18;s7s8s19;s9s10s20;s11s12s21;s13s14s15s22;s23;s25;s16s17s26;s16;s28;s25;s26;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.287114 0.000000 3.633789 2.681792 0.000000 3.005116 3.625064 2.280936 0.000000 2.793833 2.610240 4.302185 4.312261 0.000000 3.641514 2.790604 2.848092 3.349153 2.288917 0.000000 2.941350 2.750533 3.075917 3.615770 5.032296 4.955053 0.000000 2.839565 4.004160 3.625904 2.631662 5.412550 5.293589 2.287847 0.000000 4.299451 4.733105 5.215980 4.464924 2.598730 2.802204 6.734077 6.345990 0.000000 3.946267 4.554735 3.921963 2.636813 3.618127 2.687297 5.789610 4.969306 2.273344 0.000000 5.089947 4.347333 2.732156 3.959504 6.625897 5.544707 2.743719 3.636277 7.815415 6.338434 0.000000 5.126721 5.298959 4.247989 4.357263 7.414247 6.824073 2.770890 2.705624 8.553116 6.986035 2.286854 0.000000 4.454677 5.971381 6.266774 4.562179 4.292049 4.817262 7.097678 5.899689 2.690170 2.852459 8.408912 8.455027 0.000000 2.950115 4.578828 5.783062 4.538062 2.899468 4.373994 5.881484 5.187660 2.910301 3.645866 7.780154 7.790200 2.267837 0.000000 2.761307 4.662213 4.841458 2.922566 3.989595 4.397576 5.093087 3.670884 3.631980 2.785763 6.532495 6.289497 2.263364 2.276996 0.000000 8.129393 7.884091 5.231784 5.306102 9.121906 7.245993 7.085632 6.486386 8.884800 6.761308 4.916724 5.755949 9.165384 9.757163 7.918160 0.000000 7.356465 7.775221 5.426199 4.577017 8.838000 7.364814 6.627354 5.331317 8.481114 6.227533 5.122734 5.052904 8.084200 8.786872 6.672438 2.340593 0.000000 1.416340 1.411961 2.416799 2.432612 2.385241 2.422692 2.860738 3.199449 3.896089 3.361588 4.395837 5.041567 4.740640 3.618089 3.307077 7.281305 6.877462 0.000000 2.437174 2.409723 1.412859 1.419015 3.850808 3.047177 2.433977 2.420006 4.801359 3.484609 3.131639 3.845083 5.350470 4.732448 3.634983 5.803207 5.405250 1.573414 0.000000 2.428389 2.389477 3.177383 2.982333 1.415262 1.415004 4.438780 4.523257 2.391332 2.453922 5.654893 6.486338 3.884405 3.055458 3.251960 7.750149 7.451712 1.585504 2.713602 0.000000 2.898157 3.148734 2.447363 2.418254 5.043087 4.574667 1.411340 1.419486 6.222326 4.876957 2.424481 2.390438 6.374927 5.585486 4.322974 5.936662 5.303236 2.662718 1.577031 4.107255 0.000000 3.156114 3.900293 4.168229 3.122576 2.403786 2.401787 5.516772 4.950600 1.416425 1.408340 6.622325 7.196435 2.421836 2.450980 2.451267 7.883845 7.314054 2.788606 3.536427 1.586652 4.895084 0.000000 4.465117 4.407010 2.888757 3.187328 6.428870 5.551415 2.437940 2.419825 7.414640 5.784432 1.423746 1.437204 7.571505 7.050559 5.550704 4.861087 4.408161 4.059032 2.666297 5.375949 1.577263 6.097392 0.000000 3.069400 4.623686 5.142283 3.593267 3.181683 3.866810 5.765532 4.773598 2.400438 2.414947 7.242747 7.333119 1.396907 1.398534 1.399620 8.612296 7.627701 3.396581 4.143871 2.718617 5.152639 1.571647 6.458699 0.000000 5.195615 5.368522 3.321437 3.052044 7.011333 5.844014 3.798518 3.015259 7.483696 5.534525 2.430618 2.394087 7.439204 7.373210 5.555522 3.621787 2.910959 4.732315 3.182446 5.772480 2.602450 6.169128 1.497519 6.530089 0.000000 6.133319 5.976229 3.521295 3.647427 7.548377 6.014765 4.788110 4.282150 7.819004 5.791547 2.790479 3.485148 8.029494 8.169784 6.384273 2.356012 2.448414 5.418990 3.854463 6.243517 3.661900 6.621284 2.507914 7.211962 1.355032 0.000000 7.148098 7.200409 4.682663 4.365125 8.462128 6.821182 6.150276 5.272735 8.309647 6.124426 4.279434 4.698400 8.305197 8.821394 6.866739 1.390308 1.254790 6.475078 4.950208 7.085015 4.912136 7.173540 3.872520 7.709169 2.466611 1.491077 0.000000 9.323233 9.216157 6.571709 6.388904 10.233243 8.317744 8.489068 7.678603 9.684495 7.520512 6.402787 7.074224 9.810321 10.679107 8.764118 1.500063 2.776594 8.513065 7.077267 8.836017 7.275255 8.764825 6.250016 9.442860 4.905782 3.752484 2.453194 0.000000 10.339330 9.954767 7.276202 7.444162 10.981214 8.909024 9.425342 8.879668 10.433502 8.391297 7.147446 8.136271 10.853438 11.711217 9.932366 2.427738 4.263257 9.388572 8.005588 9.621087 8.305644 9.637507 7.255645 10.482997 6.049512 4.766937 3.720632 1.523691 0.000000 5.269070 5.879623 4.058328 3.139353 7.283916 6.297120 4.239382 2.838364 7.562462 5.544974 3.414643 2.710348 7.125523 7.206929 5.201225 4.030905 2.620471 5.047257 3.593117 6.040521 2.963428 6.204545 2.212683 6.325151 1.096239 2.134488 2.685019 5.091719 6.405523 0.000000 6.409457 5.847584 3.320686 4.099321 7.569849 5.896331 4.858585 4.850274 8.002885 6.118323 2.473006 3.828111 8.551670 8.566910 6.977962 2.487033 3.378436 5.519269 4.022504 6.321397 3.942274 6.891895 2.777723 7.666829 2.150170 1.094063 2.219608 3.986816 4.680307 3.121027 0.000000 9.089242 9.148233 6.570695 6.093510 9.897819 8.014342 8.606990 7.603301 9.098212 6.924179 6.785996 7.387753 9.103373 10.161960 8.237379 2.119345 2.710629 8.317553 6.964170 8.489984 7.315203 8.235586 6.483809 8.867548 5.085542 4.068022 2.699988 1.104956 2.202542 5.128330 4.447042 0.000000 9.793711 9.827602 7.226627 6.909425 10.941762 9.133670 8.823074 7.886646 10.447928 8.230405 6.737188 7.101841 10.358768 11.215853 9.192549 2.119034 2.717159 9.097878 7.608622 9.539326 7.607248 9.450085 6.477386 9.994049 5.090114 4.069046 2.703025 1.104983 2.202554 5.136573 4.443275 1.790506 0.000000 10.686678 10.169188 7.496933 7.893909 11.419351 9.357295 9.478986 9.113177 11.092756 9.071093 7.018021 8.048317 11.587568 12.284387 10.520118 2.684471 4.687406 9.722522 8.297093 10.084542 8.456171 10.248928 7.269661 11.113150 6.169875 4.860814 4.003021 2.178455 1.103107 6.625508 4.628573 3.116314 2.549851 0.000000 10.041866 9.510456 6.863009 7.187713 10.420124 8.264957 9.274511 8.866180 9.829554 7.902752 7.060918 8.298458 10.478665 11.327854 9.694431 2.681944 4.682365 8.993133 7.706969 9.095150 8.191023 9.138644 7.271925 10.109850 6.163083 4.856698 3.998649 2.178014 1.103119 6.616682 4.628260 2.550956 3.115988 1.790473 0.000000 11.252539 10.954917 8.285618 8.307502 11.858779 9.783018 10.449477 9.783329 11.137197 9.091361 8.218846 9.108091 11.459692 12.471037 10.656439 3.399350 4.906555 10.329726 8.965755 10.489282 9.289021 10.390944 8.260060 11.197941 6.992268 5.755187 4.581372 2.161496 1.105007 7.245591 5.749928 2.550580 2.552556 1.789915 1.789777 0.000000 C12H7F15O2 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 0 461.10324799999967 AuxInfo=1/0/N:29,28,26,25,27,23,21,19,18,20,22,24,11,12,7,8,3,4,1,2,5,6,9,10,13,14,15,17,16/E:(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27)/CRV:3.3,4.3,5.3,28.1/rA:36FFFFFFFFFFFFFFFOO1CCCCCCCC3C3C3CCHHHHHHH/rB:;;;;;;;;;;;;;;;;s1s2;s3s4s18;s5s6s18;s7s8s19;s9s10s20;s11s12s21;s13s14s15s22;s23;s25;s16s17s26;s16;s28;s25;s26;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2195981 0.0964779 0.0819890 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= 17766 NPrTT= 95025 LenC2= 13338 LenP2D= 40538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.79D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 288 288 289 289 289 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2106.85830951690 -2105.83180213051 1.026507386394 -2106.77089138489 -0.939089254379 -2107.21640739498 -0.445516010089 -2107.33173013087 -0.115322735895 -2107.43215025595 -0.100420125076 -2107.43979210678 -0.007641850829 -2107.44210441417 -0.002312307388 -2107.44236577815 -0.000261363986 -2107.44238112055 -0.000015342403 -2107.44228132006 0.000099800493 -2107.44227736710 0.000003952959 -2107.44228321326 -0.000005846161 -2107.44228368072 -0.000000467458 -2107.44228401491 -0.000000334187 -2107.44228402438 -0.000000009466 -2107.44228402492 -0.000000000548 -2107.44228402498 -0.000000000057 -2107.44228402506 -0.000000000075 -2107.44228403 19 2.098792878311e+03 -1.189426086034e+04 4.235365158350e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300010 IEndB= 300010 NGot= 402653184 MDV= 402462535 LenX= 402462535 LenY= 402369678 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652516 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.17D-14 1.00D-09 XBig12= 1.73D+02 7.40D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.17D-14 1.00D-09 XBig12= 1.20D+02 1.78D+00. 108 vectors produced by pass 2 Test12= 2.17D-14 1.00D-09 XBig12= 6.38D-01 9.02D-02. 108 vectors produced by pass 3 Test12= 2.17D-14 1.00D-09 XBig12= 8.10D-04 2.36D-03. 101 vectors produced by pass 4 Test12= 2.17D-14 1.00D-09 XBig12= 2.79D-07 3.85D-05. 22 vectors produced by pass 5 Test12= 2.17D-14 1.00D-09 XBig12= 4.54D-11 4.67D-07. 3 vectors produced by pass 6 Test12= 2.17D-14 1.00D-09 XBig12= 1.56D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 558 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.597 -28.815 151.029 9.195 -3.417 131.710 241.822 -52.798 246.482 27.860 -2.778 264.596 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5230S 2018-04-15T21:44:40.000+02:00 -24.36022 -24.36003 -24.35953 -24.35937 -24.35841 -24.35748 -24.35707 -24.35632 -24.35455 -24.35452 -24.35339 -24.34378 -24.34374 -24.32565 -24.31746 -18.83141 -18.78513 -10.21617 -10.17177 -10.17166 -10.17077 -10.16847 -10.15300 -10.13228 -10.05635 -9.97541 -9.97303 -9.96987 -9.90993 -1.25463 -1.23738 -1.22561 -1.21648 -1.20568 -1.20375 -1.17700 -1.17535 -1.17268 -1.17050 -1.16651 -1.16287 -1.15962 -1.15149 -1.12506 -1.03156 -0.95475 -0.82027 -0.80685 -0.78716 -0.75887 -0.73108 -0.71650 -0.68736 -0.65710 -0.63322 -0.61653 -0.60830 -0.59149 -0.59059 -0.58543 -0.58032 -0.57781 -0.56827 -0.56105 -0.55782 -0.55111 -0.54120 -0.54028 -0.53597 -0.53080 -0.52426 -0.51708 -0.50044 -0.46896 -0.45590 -0.45518 -0.45406 -0.44875 -0.44440 -0.44165 -0.43910 -0.43770 -0.43293 -0.42930 -0.42663 -0.42217 -0.41960 -0.41773 -0.41425 -0.41275 -0.40863 -0.40677 -0.40415 -0.40243 -0.40138 -0.40116 -0.39770 -0.39749 -0.39700 -0.39402 -0.39128 -0.38928 -0.38647 -0.38157 -0.37553 -0.36980 -0.36724 -0.36547 -0.35923 -0.33968 -0.33762 -0.32394 -0.29593 -0.27998 -0.25487 -0.13720 -0.10608 -0.10340 -0.08079 -0.06613 -0.04746 -0.02828 -0.01553 -0.01026 -0.00256 0.00439 0.02099 0.02929 0.03381 0.03867 0.04880 0.05818 0.07369 0.07878 0.08545 0.08971 0.09500 0.09838 0.11458 0.11760 0.13224 0.14055 0.14415 0.14827 0.15383 0.15596 0.16258 0.17422 0.18162 0.19532 0.20466 0.21023 0.22489 0.22822 0.23248 0.23908 0.25138 0.25394 0.25660 0.26024 0.26665 0.27338 0.27883 0.28638 0.29649 0.29873 0.30329 0.31142 0.33062 0.33886 0.34102 0.36244 0.36975 0.37580 0.38497 0.38732 0.39487 0.40950 0.42677 0.43806 0.44608 0.44806 0.46490 0.47567 0.48178 0.50262 0.53518 0.56546 0.59057 0.61222 0.64684 0.65792 0.67595 0.67900 0.69076 0.69589 0.70885 0.72058 0.72460 0.73065 0.74235 0.75276 0.75520 0.76040 0.77132 0.78795 0.78972 0.79854 0.80274 0.80694 0.82289 0.84122 0.84556 0.85124 0.86769 0.87898 0.88413 0.90806 0.91553 0.92770 0.93281 0.93675 0.93919 0.95515 0.96423 0.97341 0.97745 1.00124 1.00732 1.01282 1.02363 1.02709 1.03907 1.04374 1.04909 1.05053 1.06362 1.06405 1.07168 1.07573 1.08518 1.09316 1.10485 1.10902 1.13010 1.13660 1.14554 1.16747 1.18731 1.19448 1.23049 1.24421 1.24530 1.27694 1.28648 1.29275 1.34538 1.39152 1.62659 1.72204 1.75686 1.79377 1.82480 1.86400 1.87802 1.89660 1.92354 1.98467 1.99113 2.02709 2.04112 2.06478 2.07515 2.08706 2.10768 22.11282 22.22749 22.30105 22.33098 22.37748 22.40373 22.42777 22.45263 22.47578 22.50161 22.60261 22.66614 41.48319 41.52360 52.85718 52.87132 52.88273 52.90590 52.91521 52.92099 52.94542 52.95182 52.95461 52.96436 52.97350 52.98356 52.98855 53.00050 53.00481 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 F F F F F F F F F F F F F F F O O C C C C C C C C C C C C H H H H H H H -0.125320 -0.113243 -0.122642 -0.138605 -0.116793 -0.119242 -0.125645 -0.130842 -0.125721 -0.118098 -0.153647 -0.152667 -0.120209 -0.123834 -0.130422 -0.264746 -0.233610 0.245072 0.197324 0.261069 0.257990 0.224174 0.227840 0.369223 -0.220300 -0.263547 0.252507 -0.233202 -0.668303 0.317559 0.289945 0.236744 0.236280 0.233571 0.233830 0.217512 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 F F F F F F F F F F F F F F F O O C C C C C C C C C C C C -0.125320 -0.113243 -0.122642 -0.138605 -0.116793 -0.119242 -0.125645 -0.130842 -0.125721 -0.118098 -0.153647 -0.152667 -0.120209 -0.123834 -0.130422 -0.264746 -0.233610 0.245072 0.197324 0.261069 0.257990 0.224174 0.227840 0.369223 0.097259 0.026398 0.252507 0.239822 0.016610 0.00000 1.33021929e+00 -1.07015017e+00 3.93645796e-01 1.63596547e+02 -2.88152670e+01 1.51028501e+02 9.19503656e+00 -3.41661254e+00 1.31709502e+02 -4.2500 -3.1552 -1.4871 -0.0006 -0.0003 -0.0003 8.0208 14.8541 23.5261 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 6.8330 14.7331 23.4886 29.5260 44.1482 51.3977 60.5699 65.1903 78.4080 85.0914 91.2739 98.0032 120.4636 145.1354 167.5194 168.1629 175.1417 189.6109 199.7177 206.7976 214.7735 226.2621 229.0426 235.0032 255.1381 261.1293 262.6008 265.7581 281.8782 293.1684 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