Gaussian 09 GINC-KIMIK2100 CBGUSER 000122085 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 223.1831095999999 0 1 AuxInfo=1/0/N:14,12,9,10,11,8,7,13,15,2,3,4,6,5,1/E:(3,4)(10,11,12)/CRV:8.3,14.1/rA:33SiFFFO1NCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s7;s1;s1;s8;s6;s5s6;s11;s2s3s4s13;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11743.inp" -scrdir="/scratch/" chk=000122085.chk nprocshared=8 mem=21GB #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 000122085 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 28 19 19 19 16 14 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 27.9769284 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 0 1 1 1 0 2 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 (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 1 1 1 1 2 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 6 7 9 10 15 15 15 13 12 13 8 16 17 11 18 19 20 21 22 23 24 25 14 26 27 28 29 30 15 31 32 33 1.811 1.8741 1.8742 1.8769 1.3599 1.3572 1.3573 1.2346 1.4647 1.3976 1.5328 1.0973 1.0955 1.5296 1.0975 1.0966 1.0941 1.0941 1.094 1.0942 1.0939 1.0939 1.5204 1.0961 1.0963 1.0952 1.0944 1.0941 1.5067 1.0948 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 9 1 1 12 1 1 1 8 8 16 7 7 7 11 11 18 1 1 1 20 20 21 1 1 1 23 23 24 8 8 8 14 14 26 6 6 6 28 28 29 5 5 6 11 11 11 31 31 32 2 2 2 3 3 4 1 1 1 1 1 1 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 9 10 9 10 10 12 13 13 8 16 17 16 17 17 11 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 14 26 27 26 27 27 28 29 30 29 30 30 6 15 15 31 32 33 32 33 33 3 4 13 4 13 13 109.0867 109.0473 111.1917 110.2728 108.6032 108.6347 115.6619 118.1532 126.1849 115.3773 107.636 109.4186 108.5914 109.6185 105.7439 111.2703 110.0554 110.4759 109.2854 108.9716 106.6622 110.6847 110.7127 110.7327 108.1821 108.2148 108.2166 110.4649 111.0427 110.8056 107.9966 108.1746 108.2497 111.493 109.8478 109.8661 109.2617 109.0066 107.265 111.0215 109.2811 109.9238 109.8125 106.8866 109.888 125.5131 118.1732 116.3136 111.0094 110.262 110.9937 108.0705 108.3078 108.0912 106.2395 106.2269 111.5605 107.5304 112.4199 112.4513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 9 10 10 6 6 6 9 9 9 10 10 10 6 6 6 7 7 7 10 10 10 6 6 6 7 7 7 9 9 9 1 1 1 13 13 13 1 1 12 12 1 1 1 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 8 8 8 26 26 26 27 27 27 5 5 5 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 12 13 12 13 12 13 8 16 17 8 16 17 8 16 17 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 28 29 30 28 29 30 5 15 5 15 11 18 19 11 18 19 11 18 19 14 26 27 14 26 27 14 26 27 31 32 33 31 32 33 31 32 33 2 3 4 2 3 4 149.4865 -30.494 -90.0261 89.9934 29.737 -150.2435 -57.8166 -179.2206 66.3254 -177.549 61.047 -53.407 63.5208 -57.8832 -172.3372 -179.5256 -59.5685 60.4633 -59.7694 60.1877 -179.7805 59.1417 179.0988 -60.8695 174.9477 -65.2566 55.0831 54.9112 174.7069 -64.9534 -65.0442 54.7515 175.0912 36.8554 -84.418 154.9088 -143.1659 95.5607 -25.1125 -30.0276 150.0377 149.9942 -29.9405 178.07 -60.6372 56.8882 -61.0431 60.2497 177.7751 54.0327 175.3256 -67.149 -178.3157 60.4147 -57.3555 59.9426 -61.327 -179.0972 -56.2579 -177.5275 64.7023 60.3531 -179.9132 -60.1637 -178.0369 -58.3031 61.4464 -61.1077 58.626 178.3755 -179.9343 60.8367 -60.7001 0.0054 -119.2236 119.2396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 198 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 33 33 33 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= 8515 NPrTT= 41984 LenC2= 7839 LenP2D= 24986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.44D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00144 0.00329 0.00374 0.00384 0.00496 0.00956 0.01053 0.01113 0.01268 0.02416 0.03381 0.03505 0.03564 0.03754 0.04097 0.04820 0.04881 0.05019 0.05557 0.05606 0.05635 0.06032 0.06136 0.06198 0.06465 0.06948 0.07264 0.07517 0.08386 0.08423 0.08822 0.10816 0.11137 0.12241 0.12261 0.12440 0.13443 0.15449 0.15739 0.15939 0.15986 0.15996 0.15998 0.16002 0.16015 0.16028 0.16108 0.16200 0.16311 0.16493 0.20717 0.21022 0.21060 0.21200 0.21902 0.21959 0.22188 0.24723 0.24962 0.25595 0.25808 0.27424 0.29216 0.29352 0.29689 0.31123 0.31609 0.33960 0.34023 0.34068 0.34081 0.34105 0.34182 0.34246 0.34268 0.34281 0.34303 0.34318 0.34328 0.34351 0.34357 0.34370 0.34415 0.34725 0.34767 0.36945 0.42718 0.48124 0.51583 0.53028 0.64365 0.88125 RFO step: Lambda=-3.40464015D-08. 1 2 3 0.00197733 0.00000264 0.00000000 0.00000242 0.00000007 0.00000007 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 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 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 3.54785 3.61447 3.59340 3.60716 2.69056 2.63057 2.69273 2.39766 2.81120 2.59512 2.93010 2.09915 2.09067 2.92484 2.09852 2.09740 2.09026 2.08304 2.08805 2.09118 2.08835 2.08722 2.91748 2.09611 2.09476 2.07839 2.08806 2.08100 2.95280 2.09070 2.08885 2.09134 1.88311 1.89041 1.83905 1.98411 1.93353 1.92678 2.12843 2.00385 2.14917 2.00025 1.88016 1.88285 1.91376 1.91919 1.86225 1.96980 1.92426 1.91439 1.89778 1.89634 1.85766 1.92499 1.92384 1.93833 1.89499 1.88419 1.89638 1.89185 1.95937 1.96874 1.87039 1.87417 1.89489 1.96927 1.90435 1.90004 1.91493 1.91541 1.85635 1.90324 1.94243 1.94616 1.89234 1.88061 1.89730 2.16610 2.05572 2.06134 1.93691 1.94464 1.93879 1.88053 1.87954 1.88068 1.86217 1.85823 1.96471 1.86200 1.95089 1.95889 2.00435 -1.07580 -2.12395 1.07909 -0.06193 3.14111 -0.95642 -3.09133 1.18752 -3.05329 1.09498 -0.90935 1.04832 -1.08660 -3.09093 3.11564 -1.07521 1.02747 -1.07480 1.01753 3.12022 1.11038 -3.08047 -0.97779 3.09377 -1.12680 1.02082 1.06162 3.12423 -1.01134 -1.15201 0.91061 3.05822 0.42175 -1.66504 2.49631 -2.78646 1.40994 -0.71190 -0.02135 3.12776 -3.10068 0.04844 3.13151 -1.02570 1.01446 -1.03509 1.09088 3.13105 1.00730 3.13328 -1.10975 -3.13385 1.01606 -1.00304 1.00848 -1.12479 3.13930 -1.00661 -3.13988 1.12421 1.04560 3.14122 -1.04487 -3.11027 -1.01465 1.08245 -1.07654 1.01908 3.11617 2.16424 0.06863 -2.02271 -0.98440 -3.08001 1.11185 0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00007 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00003 0.00004 0.00000 -0.00001 0.00009 -0.00022 -0.00001 0.00009 0.00011 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00004 0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 0.00018 0.00012 -0.00015 0.00010 -0.00022 0.00023 -0.00007 -0.00011 0.00006 0.00002 -0.00008 0.00008 -0.00001 -0.00008 0.00000 0.00008 -0.00006 -0.00004 0.00004 -0.00003 -0.00021 0.00013 0.00007 0.00001 -0.00002 0.00001 -0.00007 -0.00008 0.00017 -0.00002 -0.00003 0.00002 0.00002 -0.00004 0.00003 -0.00001 0.00001 -0.00002 -0.00005 0.00006 -0.00006 -0.00002 0.00004 0.00003 -0.00007 0.00015 -0.00009 0.00003 0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00012 0.00011 0.00013 0.00007 0.00001 -0.00019 0.00077 -0.00011 0.00070 -0.00019 0.00059 -0.00029 -0.00142 -0.00157 -0.00145 -0.00155 -0.00170 -0.00158 -0.00122 -0.00137 -0.00124 -0.00064 -0.00067 -0.00053 -0.00061 -0.00064 -0.00050 -0.00077 -0.00080 -0.00066 -0.00053 -0.00064 -0.00055 -0.00065 -0.00077 -0.00067 -0.00036 -0.00047 -0.00038 -0.00354 -0.00353 -0.00357 -0.00258 -0.00257 -0.00261 0.00051 0.00083 -0.00040 -0.00007 0.00037 0.00037 0.00035 0.00049 0.00050 0.00048 0.00043 0.00044 0.00042 -0.00011 -0.00009 -0.00006 -0.00019 -0.00017 -0.00014 -0.00016 -0.00013 -0.00010 0.00003 0.00005 0.00005 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00002 0.00063 0.00069 0.00072 0.00032 0.00039 0.00042 0.00010 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00004 -0.00001 -0.00005 -0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00011 -0.00009 -0.00008 0.00008 -0.00006 0.00013 -0.00002 -0.00009 0.00005 0.00001 -0.00006 -0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00004 0.00002 0.00000 -0.00010 0.00004 0.00005 0.00000 -0.00001 0.00002 0.00006 -0.00005 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00004 -0.00002 0.00005 -0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00003 -0.00003 -0.00004 0.00001 0.00004 -0.00005 -0.00022 -0.00005 -0.00022 -0.00012 -0.00029 -0.00024 -0.00025 -0.00023 -0.00036 -0.00037 -0.00035 -0.00027 -0.00028 -0.00027 -0.00031 -0.00035 -0.00026 -0.00022 -0.00026 -0.00017 -0.00023 -0.00027 -0.00018 0.00011 0.00011 0.00008 0.00006 0.00006 0.00003 0.00015 0.00015 0.00012 -0.00077 -0.00077 -0.00071 -0.00058 -0.00058 -0.00052 0.00013 -0.00018 -0.00005 -0.00036 -0.00003 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00001 0.00003 0.00002 0.00012 0.00012 0.00012 0.00012 0.00012 0.00013 0.00009 0.00009 0.00009 0.00003 0.00003 0.00003 0.00004 0.00004 0.00003 0.00002 0.00002 0.00002 -0.00040 -0.00046 -0.00044 -0.00011 -0.00017 -0.00015 0.00001 -0.00003 0.00004 0.00000 0.00001 0.00012 -0.00026 -0.00002 0.00004 0.00010 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00005 0.00006 0.00000 0.00001 0.00000 0.00001 0.00006 0.00029 0.00003 -0.00023 0.00018 -0.00029 0.00036 -0.00010 -0.00020 0.00011 0.00003 -0.00014 0.00005 0.00001 -0.00007 -0.00002 0.00007 -0.00008 -0.00001 0.00006 -0.00003 -0.00031 0.00018 0.00012 0.00001 -0.00003 0.00002 -0.00001 -0.00013 0.00017 -0.00002 -0.00004 0.00003 0.00003 -0.00004 0.00004 -0.00001 0.00001 -0.00003 -0.00002 0.00002 -0.00007 -0.00002 0.00007 0.00002 -0.00002 0.00014 -0.00012 0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00006 0.00008 0.00009 0.00003 0.00002 -0.00015 0.00072 -0.00033 0.00065 -0.00041 0.00047 -0.00058 -0.00166 -0.00182 -0.00168 -0.00191 -0.00207 -0.00193 -0.00149 -0.00165 -0.00151 -0.00095 -0.00102 -0.00080 -0.00083 -0.00090 -0.00067 -0.00100 -0.00107 -0.00084 -0.00043 -0.00053 -0.00047 -0.00060 -0.00071 -0.00065 -0.00021 -0.00032 -0.00026 -0.00431 -0.00429 -0.00428 -0.00316 -0.00315 -0.00313 0.00063 0.00065 -0.00046 -0.00044 0.00034 0.00037 0.00034 0.00049 0.00052 0.00049 0.00044 0.00047 0.00043 0.00001 0.00003 0.00006 -0.00007 -0.00005 -0.00001 -0.00007 -0.00005 -0.00001 0.00007 0.00008 0.00007 0.00003 0.00004 0.00004 -0.00001 0.00000 0.00000 0.00023 0.00024 0.00029 0.00021 0.00022 0.00027 3.54786 3.61445 3.59343 3.60716 2.69058 2.63069 2.69247 2.39765 2.81124 2.59522 2.93007 2.09915 2.09068 2.92483 2.09852 2.09740 2.09029 2.08302 2.08804 2.09118 2.08837 2.08721 2.91748 2.09612 2.09477 2.07836 2.08801 2.08106 2.95280 2.09071 2.08885 2.09135 1.88317 1.89070 1.83908 1.98388 1.93371 1.92650 2.12879 2.00375 2.14897 2.00037 1.88018 1.88271 1.91381 1.91919 1.86218 1.96978 1.92434 1.91431 1.89777 1.89640 1.85763 1.92468 1.92402 1.93845 1.89501 1.88416 1.89641 1.89184 1.95924 1.96891 1.87037 1.87413 1.89491 1.96930 1.90431 1.90008 1.91492 1.91542 1.85633 1.90322 1.94245 1.94609 1.89233 1.88068 1.89731 2.16608 2.05586 2.06122 1.93694 1.94465 1.93878 1.88051 1.87952 1.88068 1.86210 1.85831 1.96480 1.86203 1.95091 1.95875 2.00507 -1.07613 -2.12330 1.07868 -0.06146 3.14052 -0.95807 -3.09316 1.18584 -3.05520 1.09290 -0.91128 1.04683 -1.08825 -3.09244 3.11468 -1.07623 1.02668 -1.07564 1.01664 3.11954 1.10937 -3.08154 -0.97863 3.09335 -1.12733 1.02035 1.06102 3.12352 -1.01198 -1.15222 0.91029 3.05797 0.41743 -1.66934 2.49203 -2.78962 1.40679 -0.71503 -0.02072 3.12842 -3.10114 0.04800 3.13185 -1.02533 1.01480 -1.03460 1.09141 3.13154 1.00774 3.13374 -1.10931 -3.13385 1.01609 -1.00298 1.00842 -1.12483 3.13929 -1.00667 -3.13992 1.12420 1.04567 3.14130 -1.04479 -3.11024 -1.01461 1.08248 -1.07655 1.01908 3.11617 2.16447 0.06886 -2.02242 -0.98418 -3.07979 1.11212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000010 0.009978 0.001977 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.073129e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 6 7 9 10 15 15 15 13 12 13 8 16 17 11 18 19 20 21 22 23 24 25 14 26 27 28 29 30 15 31 32 33 1.8774 1.9127 1.9015 1.9088 1.4238 1.392 1.4249 1.2688 1.4876 1.3733 1.5505 1.1108 1.1063 1.5478 1.1105 1.1099 1.1061 1.1023 1.1049 1.1066 1.1051 1.1045 1.5439 1.1092 1.1085 1.0998 1.105 1.1012 1.5626 1.1064 1.1054 1.1067 -DE/DX = 0.0|-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|-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 6 6 6 7 7 9 1 1 12 1 1 1 8 8 16 7 7 7 11 11 18 1 1 1 20 20 21 1 1 1 23 23 24 8 8 8 14 14 26 6 6 6 28 28 29 5 5 6 11 11 11 31 31 32 2 2 2 3 3 4 1 1 1 1 1 1 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 9 10 9 10 10 12 13 13 8 16 17 16 17 17 11 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 14 26 27 26 27 27 28 29 30 29 30 30 6 15 15 31 32 33 32 33 33 3 4 13 4 13 13 107.8944 108.3126 105.3698 113.6814 110.7833 110.3966 121.9502 114.8119 123.1384 114.606 107.7251 107.8793 109.6504 109.9613 106.6991 112.8612 110.2522 109.6865 108.7346 108.6524 106.4361 110.2939 110.228 111.0583 108.5752 107.956 108.6547 108.3952 112.2638 112.8003 107.1655 107.3823 108.569 112.8307 109.111 108.8645 109.7173 109.7448 106.3613 109.0477 111.2931 111.507 108.4232 107.7509 108.7072 124.1085 117.7838 118.1063 110.9766 111.4198 111.0846 107.7463 107.6895 107.7552 106.6944 106.4689 112.5696 106.6847 111.7776 112.2363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 9 10 10 6 6 6 9 9 9 10 10 10 6 6 6 7 7 7 10 10 10 6 6 6 7 7 7 9 9 9 1 1 1 13 13 13 1 1 12 12 1 1 1 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 8 8 8 26 26 26 27 27 27 5 5 5 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 12 13 12 13 12 13 8 16 17 8 16 17 8 16 17 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 28 29 30 28 29 30 5 15 5 15 11 18 19 11 18 19 11 18 19 14 26 27 14 26 27 14 26 27 31 32 33 31 32 33 31 32 33 2 3 4 2 3 114.8406 -61.6388 -121.6931 61.8274 -3.5485 179.9721 -54.7986 -177.1204 68.0398 -174.9406 62.7376 -52.1022 60.0645 -62.2574 -177.0971 178.5128 -61.6051 58.8698 -61.5818 58.3003 178.7753 63.6199 -176.498 -56.0231 177.2601 -64.5608 58.4886 60.8262 179.0053 -57.9453 -66.0052 52.1739 175.2233 24.1643 -95.3998 143.028 -159.6524 80.7835 -40.7887 -1.2234 179.2077 -177.6559 2.7752 179.4222 -58.7683 58.1245 -59.3064 62.5031 179.3959 57.714 179.5234 -63.5838 -179.5566 58.216 -57.47 57.7819 -64.4455 179.8685 -57.6743 -179.9017 64.4123 59.9086 179.9788 -59.8666 -178.2052 -58.1349 62.0197 -61.6814 58.3888 178.5434 124.0017 3.9319 -115.8925 -56.4017 -176.4715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 223.1831095999999 AuxInfo=1/0/N:14,12,9,10,11,8,7,13,15,2,3,4,6,5,1/E:(3,4)(10,11,12)/CRV:8.3,14.1/rA:33SiFFFO1NCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s7;s1;s1;s8;s6;s5s6;s11;s2s3s4s13;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.321317 0.000000 4.725581 2.173369 0.000000 5.082242 2.173233 2.189482 0.000000 3.098033 3.498798 2.867980 2.867574 0.000000 1.811016 2.625970 3.415879 3.416412 2.341467 0.000000 1.874138 5.000369 4.577698 5.533459 3.093910 3.001983 0.000000 2.885195 4.730710 4.055294 5.551733 3.632802 3.475200 1.532833 0.000000 1.874162 5.607663 6.053340 5.882308 3.718206 3.001268 3.075538 4.470929 0.000000 1.876935 5.094226 5.880289 6.411908 4.866000 3.043055 3.046247 3.561093 3.046867 0.000000 4.252209 5.899794 4.741042 6.446921 4.448360 4.868279 2.527942 1.529630 5.597845 4.958893 0.000000 2.778966 2.490429 4.106471 3.779250 3.652829 1.464714 4.273307 4.593902 3.772074 3.248299 6.066642 0.000000 2.760745 2.371739 2.381549 2.382028 1.234639 1.397638 3.225036 3.530598 3.762409 4.270981 4.644556 2.552648 0.000000 5.404968 6.191710 4.905621 6.909426 5.430361 5.743545 3.881421 2.521011 6.937588 5.870786 1.520384 6.774907 5.455688 0.000000 4.078797 1.359879 1.357200 1.357254 2.356031 2.467857 4.443161 4.306209 5.216111 5.293750 5.300671 3.006824 1.506659 5.743436 0.000000 2.441835 6.048248 5.655893 6.612895 4.079358 3.928729 1.097297 2.150842 3.249756 3.185900 2.760394 5.098378 4.283365 4.174635 5.535987 0.000000 2.465266 5.152945 4.423785 5.240206 2.526168 3.253985 1.095452 2.162673 3.214276 3.990452 2.720025 4.674555 3.068392 4.136976 4.327389 1.748254 0.000000 3.094393 5.014898 4.680688 6.191882 4.508832 3.816543 2.169756 1.097485 4.790317 3.135948 2.157113 4.666164 4.184226 2.757663 4.874478 2.486686 3.071279 0.000000 3.068965 3.776941 2.997116 4.625718 3.143698 3.033524 2.174409 1.096580 4.750940 3.895399 2.152412 4.101843 2.856248 2.723243 3.351000 3.067284 2.552355 1.759859 0.000000 2.481536 6.577002 6.912244 6.909269 4.567946 3.951476 3.285485 4.739994 1.094069 3.244232 5.718785 4.716445 4.709958 7.120283 6.182470 3.081848 3.494727 4.972910 5.239190 0.000000 2.481930 5.677760 5.878920 5.540766 3.230185 3.215248 3.289388 4.720870 1.094093 4.004350 5.691204 4.174681 3.582095 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0.59936 -0.29722 0.30147 0.25227 -0.31546 -0.18403 0.03568 -0.35740 0.14473 -0.14055 -0.10134 -0.27304 0.04811 0.03173 -0.42787 -0.28378 0.07949 -0.09675 0.38639 0.12938 -0.22697 0.10636 -0.60932 -0.21344 -0.02629 -0.32131 -0.40388 0.54978 -0.23965 0.14707 -0.27933 -0.22838 -0.41146 0.47140 -0.02147 -0.07077 -0.14263 0.08558 -0.10278 -0.05467 -0.02671 0.10880 0.06131 -0.14986 -0.31120 0.20853 -1.17866 -0.14455 -0.11102 -0.02283 0.40629 -0.59365 0.46728 -0.23120 0.67869 -0.72205 -0.40863 0.12711 -0.93376 -1.25357 -0.50166 -0.57119 -0.10483 -0.00739 1.08833 0.13497 0.17841 0.49879 -0.07537 0.10528 0.16928 -0.10625 0.20798 -0.05409 -0.13531 0.21542 -0.03889 0.04249 -0.07502 -0.01218 -0.00270 0.02292 0.00524 -0.01587 -0.06290 -0.00389 -0.00505 -0.06754 -0.02290 0.02363 -0.10672 -0.02995 0.08824 -0.00961 -0.00431 0.00106 -0.00544 -0.00007 -0.00087 -0.01186 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 0.74954 1.22055 0.89672 1.08377 0.80961 0.23163 1.97139 1.97635 1.97669 0.01276 0.00948 0.00925 0.38347 0.45721 0.46270 0.08725 0.13180 0.11045 1.13096 0.86127 1.02764 0.90067 1.39054 1.40459 1.14848 0.48539 0.47707 0.31658 1.13099 0.86126 1.03091 0.90082 1.36418 1.15704 1.41167 0.45725 0.32323 0.49071 1.13098 0.86126 1.03049 0.90078 1.17906 1.40835 1.34653 0.34323 0.48654 0.44406 1.13250 0.85915 0.97527 0.86025 1.08991 1.26233 1.03524 0.35616 0.40583 0.21744 1.15922 0.83112 0.80104 0.81510 1.01590 1.01961 1.04159 0.35873 0.27306 0.26400 1.17415 0.81427 0.69865 0.80058 0.91972 0.90263 0.91273 0.26481 0.16100 0.21388 1.17427 0.81421 0.72426 0.60530 0.90576 0.87308 0.88948 0.13693 0.05335 0.13824 1.17411 0.81437 0.70530 0.81980 0.91331 0.93471 0.93657 0.21231 0.25026 0.25096 1.17410 0.81439 0.70484 0.82358 0.91798 0.92173 0.94535 0.23680 0.23720 0.25452 1.17427 0.81424 0.72664 0.59163 0.90051 0.87531 0.89764 0.15726 0.06912 0.14760 1.17423 0.81436 0.73646 0.69647 0.90508 0.92573 0.86681 0.15559 0.16884 0.13492 1.17442 0.81419 0.79383 0.22654 0.81771 0.85278 0.86347 0.13861 0.10737 0.06712 1.17422 0.81433 0.72646 0.67040 0.92454 0.89550 0.90390 0.23287 0.17068 0.18991 1.17469 0.81379 0.83071 0.23557 0.79438 0.82776 0.74124 0.08376 0.09539 0.08104 0.51094 0.25618 0.50815 0.21156 0.51932 0.28543 0.51977 0.27716 0.50605 0.25767 0.50480 0.22759 0.50756 0.26184 0.50441 0.24218 0.50801 0.25455 0.50669 0.24708 0.51932 0.28659 0.51802 0.27289 0.51741 0.25841 0.51533 0.23756 0.51482 0.24121 0.51496 0.26686 0.51603 0.26428 0.51586 0.27759 1.7466 3.6142 2.5594 4.7606 -97.4593 -95.8446 -102.3838 -3.4957 -2.8416 1.5844 1.1033 2.7180 -3.8213 -3.4957 -2.8416 1.5844 -51.0790 -42.9228 1.9562 -19.7617 -3.1274 -0.9555 -17.9683 -16.9239 0.4440 -1.4937 -2486.2730 -2087.8131 -659.3205 26.7319 -12.8326 33.7025 30.0751 -7.4302 -0.1803 -749.7546 -531.0650 -467.8906 6.9241 -21.4356 3.9521 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 0 223.1831095999999 AuxInfo=1/0/N:14,12,9,10,11,8,7,13,15,2,3,4,6,5,1/E:(3,4)(10,11,12)/CRV:8.3,14.1/rA:33SiFFFO1NCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s7;s1;s1;s8;s6;s5s6;s11;s2s3s4s13;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.767394 0.000000 5.186017 2.259122 0.000000 4.805806 2.282082 2.259906 0.000000 2.946177 3.454211 2.677131 3.397968 0.000000 1.877443 3.004781 3.700692 3.057293 2.334494 0.000000 1.912696 5.201216 5.557774 5.874578 3.238864 3.064303 0.000000 2.921009 4.948738 5.795785 6.168242 4.021044 3.479212 1.550542 0.000000 1.901543 5.856877 5.622724 5.216748 3.224454 3.063346 3.193108 4.576764 0.000000 1.908828 5.779268 6.694577 5.852610 4.767823 3.011334 3.145320 3.623609 3.128822 0.000000 4.325541 5.945606 6.630962 7.383231 4.972125 4.911493 2.581553 1.547756 5.772347 5.052971 0.000000 2.948516 2.904024 4.304115 3.067592 3.697118 1.487622 4.173077 4.183495 4.229423 3.224287 5.652815 0.000000 2.752192 2.485253 2.448126 2.481366 1.268789 1.373278 3.458547 3.939246 3.463764 4.276632 5.124435 2.516444 0.000000 5.494680 6.272053 7.292132 8.035330 6.078045 5.781048 3.961033 2.575536 7.116836 5.951189 1.543865 6.215894 6.030677 0.000000 4.230255 1.423785 1.392037 1.424932 2.428928 2.519784 4.888668 5.071491 4.908114 5.524420 6.148965 2.926337 1.562557 6.794271 0.000000 2.487174 6.306406 6.599365 6.882874 4.151574 4.010462 1.110821 2.190092 3.398839 3.334785 2.825390 5.072525 4.478195 4.264065 5.954914 0.000000 2.486304 5.086587 5.033445 5.719690 2.653943 3.301240 1.106334 2.190750 3.314444 4.077952 2.815939 4.604934 3.238810 4.254712 4.625419 1.778808 0.000000 3.113038 5.420701 6.548724 6.603123 4.829940 3.781477 2.197593 1.110487 4.885303 3.172097 2.175503 4.173178 4.550175 2.793274 5.653029 2.550002 3.111536 0.000000 3.098360 3.923676 4.958274 5.365762 3.615068 3.001427 2.189869 1.109896 4.815562 3.931848 2.173992 3.571952 3.323980 2.790894 4.217333 3.107011 2.550736 1.778349 0.000000 2.509660 6.872864 6.646878 6.321887 4.132791 4.026939 3.426113 4.886181 1.106120 3.366454 5.940655 5.143264 4.485262 7.349853 5.971596 3.262455 3.623619 5.116638 5.344771 0.000000 2.506069 5.699542 5.063478 4.999979 2.632693 3.277940 3.397356 4.818959 1.102297 4.081090 5.869981 4.619685 3.217282 7.258931 4.601379 3.710867 3.146640 5.346120 4.961316 1.793141 0.000000 2.519267 6.019027 5.821363 5.017876 3.761249 3.268488 4.141060 5.401568 1.104948 3.314596 6.705890 4.172841 3.762456 7.972970 5.018578 4.397882 4.326237 5.597927 5.528601 1.788293 1.793082 0.000000 2.490253 6.785894 7.583600 6.868355 5.434887 3.971259 3.330784 3.924153 3.359758 1.106604 5.165130 4.322155 5.139176 6.135648 6.487933 3.140746 4.308213 3.404003 4.492582 3.224215 4.364145 3.654542 0.000000 2.542307 6.008686 6.913010 5.733590 5.177898 3.273218 4.115610 4.648135 3.305817 1.105109 6.117642 3.222314 4.568449 6.980817 5.679231 4.341854 4.948086 4.212684 4.819806 3.615397 4.314729 3.112674 1.779798 0.000000 2.549038 5.599254 6.847302 6.024275 5.174249 3.228197 3.375693 3.351898 4.102161 1.104507 4.758632 3.096595 4.534713 5.398838 5.622527 3.662956 4.385067 2.656262 3.572962 4.396494 4.961817 4.324184 1.781795 1.794044 0.000000 4.613056 6.931944 7.522541 8.210526 5.607386 5.554597 2.806952 2.179462 5.893854 5.182011 1.109213 6.351112 5.861272 2.183890 7.026117 2.594890 3.134136 2.528923 3.089156 5.853427 6.059559 6.874496 5.054224 6.282372 4.975068 0.000000 4.598059 5.834073 6.186293 7.249449 4.600029 5.051394 2.796899 2.175728 5.831478 5.673169 1.108501 5.968476 4.966495 2.183714 5.929941 3.140251 2.575862 3.087556 2.523115 6.049236 5.719042 6.813108 5.837374 6.698659 5.513570 1.775345 0.000000 2.943210 3.995584 5.334472 3.932270 4.439706 2.119101 4.393159 4.480246 4.164664 2.585051 6.008513 1.099838 3.375017 6.594597 3.962779 5.117454 5.014725 4.233931 4.091008 4.950379 4.790004 3.974788 3.681024 2.344577 2.469207 6.564335 6.467682 0.000000 3.494919 2.683581 4.518826 3.601608 4.150849 2.151223 4.282264 3.884850 5.045590 3.658656 5.246431 1.104952 2.995072 5.557829 3.206777 5.219034 4.754413 3.809563 3.125519 5.896476 5.406697 5.137035 4.710638 3.857103 3.207283 6.039115 5.628329 1.788489 0.000000 3.810212 2.693364 4.012458 2.316384 3.993982 2.151017 5.118893 5.189617 4.767851 4.163100 6.616062 1.101218 2.751093 7.146758 2.642049 6.047115 5.412924 5.249958 4.487527 5.766083 5.041175 4.528381 5.262122 3.957131 4.115048 7.363068 6.835789 1.777876 1.792799 0.000000 5.624949 5.529755 6.670420 7.467662 5.845052 5.542540 4.282789 2.842242 7.302655 6.179089 2.197830 5.859352 5.679850 1.106352 6.212621 4.826188 4.476906 3.157882 2.603686 7.690439 7.381855 8.090858 6.546498 7.131785 5.575573 3.109505 2.547475 6.374333 5.094715 6.690201 0.000000 6.446385 7.164879 8.045113 8.971632 6.864301 6.793580 4.778313 3.538692 7.967765 6.958234 2.202685 7.292195 6.940072 1.105372 7.678697 4.952604 4.940366 3.809305 3.806901 8.132655 8.042910 8.879531 7.058106 8.010675 6.441780 2.530875 2.532545 7.691054 6.635867 8.205162 1.786440 0.000000 5.635636 6.681558 7.931343 8.406773 6.671089 6.004974 4.289123 2.843714 7.352099 5.725679 2.199452 6.247280 6.479774 1.106690 7.270247 4.488758 4.822462 2.607477 3.156135 7.536111 7.650091 8.141643 5.852113 6.736655 5.036415 2.551410 3.110441 6.468977 5.543551 7.227625 1.786858 1.786814 0.000000 0.5761185 0.3291498 0.2645035 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= 191 191 191 191 191 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8515 NPrTT= 41984 LenC2= 7741 LenP2D= 24520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.45D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1071.18090832118 -1071.35209187356 -0.171183552377 -1071.43807645661 -0.085984583050 -1070.63383871292 0.804237743691 -1071.63429086096 -1.000452148038 -1071.70254549865 -0.068254637692 -1071.70574671478 -0.003201216134 -1071.70595634978 -0.000209634997 -1071.70600805460 -0.000051704822 -1071.70614203870 -0.000133984098 -1071.70614091829 0.000001120409 -1071.70614256065 -0.000001642363 -1071.70614268000 -0.000000119344 -1071.70614274709 -0.000000067091 -1071.70614274898 -0.000000001886 -1071.70614274904 -0.000000000065 -1071.70614274906 -0.000000000020 -1071.70614275 17 1.068219729598e+03 -5.074186536735e+03 1.660689344088e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739650. IVT= 134240 IEndB= 134240 NGot= 2818572288 MDV= 2639539979 LenX= 2639539979 LenY= 2639501902 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.87170779e-01 1.42193057e+00 1.00695372e+00 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 14 9 9 9 8 7 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 0.015787565 0.006957808 -0.017729454 -0.014412396 0.000548821 0.048459262 0.022932383 -0.037965745 -0.001979288 -0.037311883 -0.004523761 -0.026885703 0.019956668 -0.007993991 -0.035850512 0.008010378 -0.008246179 -0.011102991 -0.000168392 -0.003882646 -0.001244323 0.001872365 0.002087097 -0.005702968 -0.003630320 0.001615247 -0.002185673 -0.009296681 -0.002085759 0.007352170 -0.002311680 -0.001550663 0.004071328 -0.009064039 -0.004516161 0.004611072 -0.005880399 0.033223716 0.027276270 0.003637525 -0.005136198 -0.000244285 0.005020091 0.012455161 -0.003185562 0.006747819 0.005549998 -0.000836594 -0.002707174 -0.002442772 -0.005886882 0.002573161 0.001621476 0.007374978 -0.006627763 -0.004448692 0.001533373 0.006282144 0.003964519 -0.001010400 -0.002346064 -0.002373427 -0.005557675 -0.004755545 0.006798146 0.000635025 0.005613525 0.001606095 -0.003047722 -0.002406774 0.006186611 0.004440388 0.001657471 -0.003302238 0.007193337 0.006282134 0.004856938 -0.002610582 -0.002697760 0.000033789 -0.007217555 0.004026257 0.005706512 -0.001559307 -0.003707552 0.002548840 0.009094852 -0.004329957 0.002141400 0.003655239 -0.005739895 -0.003808468 0.001688600 0.004557617 -0.006552305 -0.000791285 0.002437172 0.000926831 0.007242866 0.048459262 0.011392760 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1071.73686152423 -1071.73688531279 -0.000023788556 -1071.73688514903 0.000000163761 -1071.73688535754 -0.000000208506 -1071.73688536651 -0.000000008978 -1071.73688537260 -0.000000006083 -1071.73688537271 -0.000000000110 -1071.73688537271 0.000000000000 -1071.73688537 8 1.067049499763e+03 -4.999082812368e+03 1.623970830267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739650. IVT= 134240 IEndB= 134240 NGot= 2818572288 MDV= 2639539979 LenX= 2639539979 LenY= 2639501902 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -65.474771 -24.312167 -24.311973 -24.311456 -18.761777 -14.042013 -10.158352 -10.031603 -9.942465 -9.898863 -9.891677 -9.891642 -9.885809 -9.882155 -9.879611 -5.093805 -3.506694 -3.503349 -3.502582 -1.198025 -1.121925 -1.118440 -0.973100 -0.852118 -0.718809 -0.684921 -0.662527 -0.651638 -0.642611 -0.623852 -0.571126 -0.563160 -0.525399 -0.524888 -0.518719 -0.489190 -0.455587 -0.426230 -0.419822 -0.411893 -0.398127 -0.394948 -0.393574 -0.381995 -0.376911 -0.371586 -0.368093 -0.367347 -0.364722 -0.362234 -0.357108 -0.352933 -0.351115 -0.348238 -0.343902 -0.318640 -0.315403 -0.309127 -0.293793 -0.282695 -0.279333 -0.261135 -0.233009 -0.229225 -0.077040 0.016690 0.032335 0.040177 0.050849 0.055730 0.065080 0.079031 0.085529 0.088236 0.104853 0.106307 0.114285 0.120553 0.126787 0.128637 0.139565 0.145683 0.151702 0.158525 0.164680 0.171069 0.177101 0.179790 0.188526 0.191046 0.196884 0.201451 0.210336 0.218052 0.224744 0.230047 0.237428 0.244046 0.253057 0.261557 0.272056 0.279195 0.281368 0.289730 0.296406 0.302050 0.313968 0.319760 0.332510 0.338065 0.344292 0.355333 0.381958 0.397899 0.403037 0.407607 0.426803 0.451496 0.454528 0.473833 0.479509 0.491245 0.495489 0.524133 0.532715 0.554254 0.581368 0.628739 0.638178 0.657306 0.695761 0.710554 0.743749 0.759801 0.787681 0.792393 0.827078 0.840306 0.862266 0.872236 0.898712 0.916302 0.921851 0.947988 0.962827 0.981864 0.984241 1.001237 1.018724 1.025996 1.043708 1.057659 1.068392 1.079497 1.083394 1.087410 1.098182 1.110777 1.117368 1.134258 1.149238 1.151181 1.164343 1.175313 1.189837 1.206948 1.222023 1.246684 1.285916 1.429143 1.493408 1.702203 1.769716 1.881025 2.168985 4.985778 5.053161 5.074633 5.662082 22.262242 22.448304 22.515353 22.544102 22.585095 22.609690 22.613365 22.654320 22.673712 31.501844 41.546184 52.890139 52.941052 53.044910 143.018179 92.155562 37.166976 37.167090 37.166148 29.117162 22.047305 15.964322 15.957215 15.957647 15.958847 15.955599 15.958748 15.956610 15.957687 15.955306 13.059379 12.094332 12.095898 12.096857 3.296764 3.870774 3.878889 2.525643 2.078588 1.324812 2.233252 1.383800 1.802268 1.361174 1.359620 1.975105 1.692379 2.641515 2.708948 1.230643 1.832901 1.611804 1.204762 0.952611 1.716586 2.833800 2.657450 2.390607 1.071036 1.115496 2.027784 1.745121 2.624444 1.606878 1.848983 1.480763 1.820200 3.263679 1.617989 1.373337 1.681360 1.222565 1.208770 1.209866 1.179875 1.194398 1.495897 2.475905 1.907020 2.368003 2.652321 3.041453 1.917767 2.161294 1.843138 1.896548 2.148890 1.519872 1.446692 1.486760 0.990063 1.171274 1.643653 1.300616 1.103294 1.027426 1.216927 0.913260 1.166882 1.480736 1.205134 1.248603 1.063856 1.220480 1.378292 1.422839 1.453494 1.223635 1.503227 1.438600 1.539447 1.310212 1.586212 1.664856 1.521035 1.511591 1.325473 1.579188 1.844606 1.828149 1.596679 1.564988 1.601386 1.480163 1.455571 1.657200 1.612455 2.295949 1.668365 1.749207 1.846900 2.262781 1.630653 2.149877 2.675726 2.828776 2.438029 2.039045 2.435041 2.370446 2.176326 2.065594 2.343278 2.415549 2.306451 2.350249 2.792109 2.868396 2.993777 2.912094 2.701695 2.833840 3.015512 2.994410 3.098164 3.188548 3.077192 3.060174 3.075089 3.147203 3.028947 3.056961 3.066699 3.007323 2.595519 2.745825 2.874496 2.885826 2.968188 2.611064 2.777549 2.688874 2.732453 2.843839 3.123124 2.670838 2.879050 2.832717 2.832505 2.681967 2.760639 2.784426 2.987200 2.844220 2.814808 3.872625 5.162837 6.285731 6.423027 6.448182 9.671236 9.916209 9.717542 22.036337 57.407276 57.380916 57.413498 57.394746 57.397659 57.396868 57.399368 57.389132 57.372579 80.070152 105.844154 135.442662 135.435327 135.433588 369.947475 1.067049499763D+03 PT3685.200S 2017-08-27T18:28:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Si F F F O N 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 1.419388 -0.143196 -0.128054 -0.131277 -0.194068 -0.579372 -0.862429 -0.314872 -1.011699 -1.030485 -0.354203 -0.578501 0.143966 -0.702795 0.321671 0.232880 0.280282 0.195252 0.203079 0.236278 0.267617 0.230598 0.253410 0.237440 0.246233 0.194094 0.209090 0.224179 0.247108 0.243972 0.218179 0.219684 0.206551 0.00000 -14.04201 -10.15835 -10.03160 -9.94246 -9.89886 -9.89168 -9.89164 -9.88581 -9.88216 -9.87961 -5.09380 -3.50669 -3.50335 -3.50258 -1.19803 -1.12192 -1.11844 -0.97310 -0.85212 -0.71881 -0.68492 -0.66253 -0.65164 -0.64261 -0.62385 -0.57113 -0.56316 -0.52540 -0.52489 -0.51872 -0.48919 -0.45559 -0.42623 -0.41982 -0.41189 -0.39813 -0.39495 -0.39357 -0.38200 -0.37691 -0.37159 -0.36809 -0.36735 -0.36472 -0.36223 -0.35711 -0.35293 -0.35111 -0.34824 -0.34390 -0.31864 -0.31540 -0.30913 -0.29379 -0.28269 -0.27933 -0.26113 -0.23301 -0.22923 -0.07704 0.01669 0.03234 0.04018 0.05085 0.05573 0.06508 0.07903 0.08553 0.08824 0.10485 0.10631 0.11428 0.12055 0.12679 0.12864 0.13957 0.14568 0.15170 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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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 0.74956 1.22052 0.89724 1.08344 0.81455 0.27927 1.97032 1.97486 1.97590 0.01316 0.01029 0.00964 0.37493 0.44134 0.45659 0.10806 0.12362 0.09516 1.13104 0.86124 1.02991 0.91777 1.40960 1.28241 1.21420 0.50074 0.43025 0.38970 1.13103 0.86120 1.03437 0.90688 1.38094 1.30342 1.22589 0.46799 0.43119 0.38209 1.13104 0.86124 1.03024 0.91660 1.22145 1.29633 1.38741 0.39211 0.44186 0.49225 1.13254 0.85914 0.97367 0.87806 1.18893 1.13453 1.04573 0.39206 0.40531 0.24633 1.15932 0.83100 0.81065 0.81882 1.03939 1.06083 0.94275 0.38240 0.37216 0.11106 1.17422 0.81429 0.69833 0.80882 0.90934 0.89308 0.89774 0.23885 0.19014 0.18835 1.17432 0.81424 0.72337 0.61659 0.89722 0.86912 0.87733 0.13369 0.06675 0.13140 1.17414 0.81440 0.70337 0.83877 0.91031 0.92065 0.93056 0.21417 0.24510 0.26086 1.17415 0.81442 0.70202 0.83942 0.91083 0.91723 0.92974 0.26388 0.25342 0.26047 1.17432 0.81426 0.72483 0.61072 0.89090 0.87074 0.88576 0.15181 0.08811 0.13413 1.17424 0.81440 0.73121 0.73070 0.94883 0.96441 0.77652 0.18742 0.21018 0.09186 1.17449 0.81427 0.79388 0.21670 0.83665 0.81089 0.86027 0.07656 0.11936 0.05481 1.17426 0.81436 0.72483 0.68511 0.91664 0.89375 0.88948 0.22920 0.18549 0.18087 1.17495 0.81361 0.81967 0.36659 0.83627 0.74013 0.68852 0.10211 0.08799 0.06639 0.50529 0.27342 0.50361 0.22439 0.51403 0.29958 0.51320 0.28690 0.50168 0.26621 0.49961 0.21580 0.50221 0.26106 0.50141 0.24834 0.50317 0.25465 0.50323 0.24879 0.51383 0.29507 0.51324 0.28462 0.51448 0.23694 0.50987 0.24017 0.51035 0.22802 0.51062 0.27727 0.51107 0.26967 0.51088 0.28325 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 Si F F F O N 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 1.401546 -0.166857 -0.125002 -0.170524 -0.256304 -0.528381 -0.813163 -0.304048 -1.012330 -1.065585 -0.345564 -0.629763 0.242134 -0.693999 0.303793 0.221292 0.271999 0.186397 0.199895 0.232111 0.284586 0.236727 0.250246 0.242185 0.247984 0.191102 0.202137 0.248572 0.249958 0.261624 0.212106 0.219253 0.205874 0.00000 1.24962044e+00 1.11677587e+00 1.23307050e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1762 2.8386 3.1342 5.2885 -102.9768 -94.5929 -101.7933 -1.6010 -4.5559 0.6006 -3.1891 5.1947 -2.0057 -1.6010 -4.5559 0.6006 0.1513 -74.9526 37.5471 -4.1984 -17.4908 9.9164 -7.5916 -23.5564 5.5969 -1.4710 -3153.8714 -1804.6361 -814.6097 82.6279 -147.5389 82.8855 69.9104 -152.0981 62.5140 -807.8231 -653.9077 -444.7330 18.2135 -62.1108 19.4280 0 -1071.7368854 5.203E-9 1.641E-5 -2.3710112,3.8621655,-1.4911543,-1.1902696,-3.387181,0.4465438 C01 [X(C9H18F3N1O1Si1)] 1.2496204 1.1167759 1.2330705 @ 0.000001373 0.000000894 -0.000017082 0.000001550 -0.000010686 -0.000001391 -0.000014728 -0.000014145 -0.000031668 0.000053308 -0.000036187 -0.000025865 0.000015756 0.000009127 0.000006886 0.000017251 -0.000015785 0.000076994 -0.000003744 -0.000002122 -0.000000101 0.000006671 -0.000002240 -0.000007060 -0.000006228 0.000003957 0.000000726 0.000003112 0.000000158 0.000001619 -0.000002783 0.000002851 0.000000948 -0.000009916 0.000003355 -0.000010572 -0.000022608 -0.000003811 -0.000051753 -0.000003192 -0.000004122 -0.000005576 -0.000036631 0.000070619 0.000034986 0.000002145 -0.000001332 -0.000001443 -0.000005607 0.000005442 0.000001578 -0.000002623 -0.000005504 0.000006691 -0.000002565 0.000003978 -0.000005949 0.000016852 0.000004338 0.000019478 0.000011647 0.000012277 0.000001667 0.000006740 0.000006203 0.000000226 -0.000000526 -0.000002208 0.000014955 -0.000003078 -0.000000546 0.000001504 -0.000006663 -0.000002526 0.000007834 0.000000782 0.000000376 0.000001112 0.000002238 0.000000060 -0.000003995 0.000001187 -0.000005893 0.000002768 -0.000006591 -0.000001848 -0.000006391 -0.000002874 -0.000000583 -0.000002060 -0.000003460 -0.000004672 -0.000004709 -0.000002723 -0.000003876 -0.000003683 -0.000004071 -0.000005549 -0.000000674 223.1831095999999 AuxInfo=1/0/N:14,12,9,10,11,8,7,13,15,2,3,4,6,5,1/E:(3,4)(10,11,12)/CRV:8.3,14.1/rA:33SiFFFO1NCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s7;s1;s1;s8;s6;s5s6;s11;s2s3s4s13;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000122085 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C9H18F3NOSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.1831095999999 0 1 AuxInfo=1/0/N:14,12,9,10,11,8,7,13,15,2,3,4,6,5,1/E:(3,4)(10,11,12)/CRV:8.3,14.1/rA:33SiFFFO1NCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s7;s1;s1;s8;s6;s5s6;s11;s2s3s4s13;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21346.inp" -scrdir="/scratch/" chk=000122085-Freq.chk nprocshared=12 mem=21GB #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 000122085 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 28 19 19 19 16 14 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 27.9769284 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 0 1 1 1 0 2 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 (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| 0.000416 0.000072 0.045901 0.018153 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.829404e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1236.3255352666 194 444 194 64 64 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 33 33 33 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 0 223.1831095999999 AuxInfo=1/0/N:14,12,9,10,11,8,7,13,15,2,3,4,6,5,1/E:(3,4)(10,11,12)/CRV:8.3,14.1/rA:33SiFFFO1NCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s7;s1;s1;s8;s6;s5s6;s11;s2s3s4s13;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.767394 0.000000 5.186017 2.259123 0.000000 4.805806 2.282083 2.259907 0.000000 2.946176 3.454212 2.677131 3.397969 0.000000 1.877443 3.004780 3.700692 3.057293 2.334494 0.000000 1.912696 5.201217 5.557775 5.874579 3.238864 3.064304 0.000000 2.921009 4.948737 5.795785 6.168241 4.021044 3.479212 1.550542 0.000000 1.901543 5.856877 5.622724 5.216748 3.224454 3.063346 3.193108 4.576764 0.000000 1.908828 5.779267 6.694577 5.852610 4.767823 3.011334 3.145320 3.623609 3.128821 0.000000 4.325541 5.945606 6.630962 7.383232 4.972125 4.911493 2.581553 1.547756 5.772347 5.052971 0.000000 2.948515 2.904024 4.304115 3.067592 3.697119 1.487622 4.173077 4.183494 4.229423 3.224287 5.652815 0.000000 2.752192 2.485253 2.448127 2.481367 1.268789 1.373278 3.458548 3.939245 3.463763 4.276631 5.124436 2.516444 0.000000 5.494680 6.272052 7.292133 8.035331 6.078045 5.781049 3.961034 2.575537 7.116836 5.951189 1.543865 6.215893 6.030677 0.000000 4.230255 1.423785 1.392037 1.424933 2.428928 2.519784 4.888669 5.071491 4.908114 5.524420 6.148965 2.926337 1.562557 6.794271 0.000000 2.487175 6.306406 6.599365 6.882874 4.151574 4.010462 1.110821 2.190092 3.398840 3.334786 2.825390 5.072526 4.478195 4.264065 5.954915 0.000000 2.486304 5.086588 5.033446 5.719690 2.653943 3.301240 1.106333 2.190750 3.314444 4.077952 2.815939 4.604934 3.238810 4.254713 4.625419 1.778808 0.000000 3.113038 5.420701 6.548725 6.603124 4.829940 3.781477 2.197593 1.110487 4.885302 3.172097 2.175503 4.173178 4.550174 2.793274 5.653029 2.550002 3.111536 0.000000 3.098360 3.923676 4.958275 5.365763 3.615069 3.001427 2.189870 1.109896 4.815563 3.931848 2.173992 3.571952 3.323981 2.790894 4.217333 3.107012 2.550736 1.778349 0.000000 2.509661 6.872865 6.646879 6.321887 4.132791 4.026940 3.426113 4.886181 1.106121 3.366454 5.940655 5.143265 4.485262 7.349853 5.971597 3.262456 3.623619 5.116637 5.344772 0.000000 2.506068 5.699542 5.063477 4.999979 2.632692 3.277940 3.397356 4.818958 1.102297 4.081090 5.869981 4.619685 3.217281 7.258931 4.601378 3.710867 3.146640 5.346120 4.961316 1.793142 0.000000 2.519266 6.019027 5.821363 5.017876 3.761249 3.268488 4.141060 5.401567 1.104947 3.314595 6.705890 4.172841 3.762455 7.972970 5.018578 4.397882 4.326236 5.597926 5.528602 1.788293 1.793082 0.000000 2.490253 6.785894 7.583601 6.868355 5.434887 3.971260 3.330784 3.924153 3.359757 1.106604 5.165129 4.322155 5.139175 6.135649 6.487933 3.140745 4.308213 3.404003 4.492582 3.224214 4.364144 3.654541 0.000000 2.542307 6.008686 6.913010 5.733590 5.177898 3.273218 4.115611 4.648135 3.305817 1.105109 6.117643 3.222314 4.568449 6.980817 5.679232 4.341854 4.948086 4.212684 4.819806 3.615397 4.314728 3.112673 1.779798 0.000000 2.549037 5.599253 6.847302 6.024274 5.174248 3.228197 3.375693 3.351898 4.102161 1.104507 4.758632 3.096594 4.534713 5.398838 5.622527 3.662956 4.385067 2.656262 3.572962 4.396494 4.961816 4.324183 1.781795 1.794045 0.000000 4.613056 6.931943 7.522541 8.210527 5.607386 5.554597 2.806952 2.179462 5.893855 5.182012 1.109212 6.351112 5.861272 2.183891 7.026117 2.594890 3.134136 2.528923 3.089156 5.853428 6.059559 6.874496 5.054225 6.282373 4.975068 0.000000 4.598059 5.834073 6.186294 7.249450 4.600029 5.051394 2.796899 2.175728 5.831478 5.673169 1.108502 5.968476 4.966495 2.183714 5.929941 3.140251 2.575862 3.087556 2.523115 6.049236 5.719043 6.813107 5.837375 6.698659 5.513570 1.775344 0.000000 2.943210 3.995584 5.334472 3.932270 4.439706 2.119101 4.393159 4.480246 4.164664 2.585050 6.008513 1.099838 3.375017 6.594597 3.962780 5.117454 5.014725 4.233931 4.091009 4.950379 4.790003 3.974787 3.681023 2.344576 2.469206 6.564335 6.467682 0.000000 3.494918 2.683580 4.518826 3.601608 4.150849 2.151223 4.282265 3.884851 5.045590 3.658656 5.246431 1.104951 2.995072 5.557829 3.206777 5.219034 4.754414 3.809563 3.125519 5.896476 5.406696 5.137034 4.710638 3.857103 3.207283 6.039115 5.628329 1.788489 0.000000 3.810211 2.693364 4.012459 2.316384 3.993982 2.151017 5.118893 5.189617 4.767851 4.163100 6.616062 1.101218 2.751094 7.146758 2.642049 6.047115 5.412924 5.249957 4.487527 5.766083 5.041175 4.528381 5.262122 3.957131 4.115047 7.363068 6.835789 1.777876 1.792798 0.000000 5.624950 5.529755 6.670420 7.467663 5.845052 5.542540 4.282790 2.842243 7.302656 6.179089 2.197830 5.859352 5.679851 1.106352 6.212621 4.826189 4.476907 3.157883 2.603685 7.690440 7.381856 8.090858 6.546499 7.131786 5.575573 3.109505 2.547475 6.374333 5.094715 6.690201 0.000000 6.446385 7.164879 8.045114 8.971633 6.864301 6.793580 4.778313 3.538693 7.967765 6.958234 2.202685 7.292195 6.940073 1.105372 7.678697 4.952604 4.940367 3.809305 3.806901 8.132656 8.042910 8.879531 7.058106 8.010675 6.441780 2.530875 2.532545 7.691054 6.635868 8.205161 1.786440 0.000000 5.635636 6.681558 7.931344 8.406774 6.671089 6.004974 4.289123 2.843715 7.352099 5.725679 2.199452 6.247280 6.479774 1.106690 7.270247 4.488758 4.822462 2.607477 3.156134 7.536111 7.650091 8.141642 5.852113 6.736656 5.036414 2.551411 3.110441 6.468977 5.543552 7.227625 1.786858 1.786814 0.000000 C9H18F3NOSi 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 0 223.1831095999999 AuxInfo=1/0/N:14,12,9,10,11,8,7,13,15,2,3,4,6,5,1/E:(3,4)(10,11,12)/CRV:8.3,14.1/rA:33SiFFFO1NCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s7;s1;s1;s8;s6;s5s6;s11;s2s3s4s13;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5761184 0.3291498 0.2645034 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= 8515 NPrTT= 41984 LenC2= 7741 LenP2D= 24520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.45D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1071.21414517142 -1071.35498830890 -0.140843137483 -1071.41065816104 -0.055669852135 -1070.63432026241 0.776337898625 -1071.68743974859 -1.053119486183 -1071.72978265250 -0.042342903911 -1071.73612624739 -0.006343594888 -1071.73661088580 -0.000484638404 -1071.73664903112 -0.000038145328 -1071.73665121769 -0.000002186564 -1071.73693655412 -0.000285336435 -1071.73693605157 0.000000502557 -1071.73693683533 -0.000000783761 -1071.73693703919 -0.000000203865 -1071.73693707708 -0.000000037889 -1071.73693707745 -0.000000000370 -1071.73693707748 -0.000000000029 -1071.73693707750 -0.000000000024 -1071.73693708 18 1.067049237047e+03 -4.999081877366e+03 1.623970167975e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182740750. IVT= 135340 IEndB= 135340 NGot= 2818572288 MDV= 2639538879 LenX= 2639538879 LenY= 2639500802 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= 18915 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 2818571760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615130. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.32D-15 1.00D-09 XBig12= 1.82D+02 6.72D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.32D-15 1.00D-09 XBig12= 1.06D+02 2.69D+00. 99 vectors produced by pass 2 Test12= 8.32D-15 1.00D-09 XBig12= 2.90D-01 5.62D-02. 99 vectors produced by pass 3 Test12= 8.32D-15 1.00D-09 XBig12= 8.26D-05 1.15D-03. 52 vectors produced by pass 4 Test12= 8.32D-15 1.00D-09 XBig12= 7.26D-09 1.10D-05. 5 vectors produced by pass 5 Test12= 8.32D-15 1.00D-09 XBig12= 1.15D-12 2.03D-07. 3 vectors produced by pass 6 Test12= 8.32D-15 1.00D-09 XBig12= 3.95D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 456 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.600 -0.909 132.730 2.404 1.561 127.736 197.726 6.659 198.258 4.874 14.023 248.968 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1558S 2017-08-27T18:30:43.000+02:00 -65.47477 -24.31217 -24.31199 -24.31147 -18.76178 -14.04205 -10.15836 -10.03160 -9.94247 -9.89887 -9.89168 -9.89166 -9.88579 -9.88217 -9.87962 -5.09381 -3.50669 -3.50335 -3.50258 -1.19803 -1.12193 -1.11845 -0.97311 -0.85213 -0.71882 -0.68493 -0.66253 -0.65164 -0.64261 -0.62385 -0.57113 -0.56316 -0.52541 -0.52490 -0.51872 -0.48920 -0.45559 -0.42624 -0.41983 -0.41190 -0.39813 -0.39496 -0.39358 -0.38200 -0.37692 -0.37159 -0.36810 -0.36736 -0.36472 -0.36224 -0.35711 -0.35294 -0.35112 -0.34824 -0.34391 -0.31864 -0.31539 -0.30913 -0.29379 -0.28270 -0.27933 -0.26113 -0.23301 -0.22924 -0.07706 0.01666 0.03232 0.04018 0.05084 0.05573 0.06502 0.07902 0.08552 0.08822 0.10485 0.10630 0.11426 0.12055 0.12678 0.12862 0.13956 0.14569 0.15167 0.15853 0.16466 0.17106 0.17710 0.17979 0.18852 0.19104 0.19687 0.20145 0.21035 0.21805 0.22475 0.23004 0.23741 0.24404 0.25305 0.26155 0.27206 0.27919 0.28134 0.28971 0.29638 0.30206 0.31395 0.31976 0.33250 0.33804 0.34430 0.35540 0.38194 0.39787 0.40304 0.40757 0.42680 0.45152 0.45450 0.47381 0.47950 0.49123 0.49546 0.52412 0.53272 0.55424 0.58135 0.62870 0.63816 0.65728 0.69580 0.71054 0.74376 0.75978 0.78767 0.79241 0.82708 0.84030 0.86224 0.87223 0.89875 0.91628 0.92184 0.94798 0.96280 0.98185 0.98424 1.00123 1.01872 1.02601 1.04370 1.05767 1.06838 1.07950 1.08340 1.08741 1.09818 1.11078 1.11737 1.13426 1.14924 1.15119 1.16434 1.17532 1.18984 1.20694 1.22203 1.24668 1.28591 1.42914 1.49341 1.70222 1.76973 1.88102 2.16897 4.98576 5.05315 5.07462 5.66208 22.26223 22.44830 22.51534 22.54410 22.58509 22.60968 22.61335 22.65431 22.67370 31.50181 41.54618 52.89013 52.94104 53.04490 143.01818 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 Si F F F O N 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 1.401393 -0.166827 -0.124993 -0.170487 -0.256406 -0.528436 -0.812915 -0.304386 -1.012180 -1.065743 -0.345697 -0.629855 0.242500 -0.693961 0.303681 0.221237 0.271872 0.186456 0.199942 0.232150 0.284590 0.236748 0.250284 0.242222 0.247991 0.191163 0.202188 0.248592 0.249974 0.261640 0.212120 0.219257 0.205885 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 Si F F F O N C C C C C C C C C 1.401393 -0.166827 -0.124993 -0.170487 -0.256406 -0.528436 -0.319806 0.082012 -0.258692 -0.325246 0.047655 0.130351 0.242500 -0.056698 0.303681 0.00000 1.31674318e+00 1.09591046e+00 1.18025060e+00 1.33599797e+02 -9.08798896e-01 1.32729711e+02 2.40358673e+00 1.56058697e+00 1.27735953e+02 -2.3108 -0.0002 0.0009 0.0012 3.9005 12.0339 19.5808 35.5883 48.6473 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 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 18.6865 35.5510 48.4846 67.9281 83.9052 94.0295 107.2769 112.2481 129.1238 134.5502 163.1118 175.0450 191.3098 198.8230 223.0459 227.6176 234.0002 237.0841 253.0996 285.4087 320.9311 339.6533 364.3573 381.7424 403.1816 459.5684 480.3072 600.5704 619.2947 648.2913 691.3383 705.9533 711.1880 717.8341 729.7142 752.2290 808.9741 822.5044 867.5035 890.5796 906.4408 917.2885 979.7042 1012.7449 1017.5844 1037.0161 1058.9671 1070.6127 1092.8394 1106.8683 1141.8953 1168.9725 1202.7743 1206.9655 1269.6011 1293.4095 1298.1015 1300.5442 1310.6218 1344.9745 1347.9362 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