Gaussian 09 GINC-KIMIK2033 CBGUSER 000088921 EM64L-G09RevD.01 15-Jun-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 276.26629999999994 0 1 AuxInfo=1/0/N:14,15,16,11,12,13,10,4,5,6,7,8,9,1,2,3/E:(1,2,3)(4,5,6)(8,9,10,11,12,13)(14,15,16)/CRV:8.1,9.1,10.1,11.1,12.1,13.1/rA:32SSSO1O1O1O1O1O1CCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s3;s3;s1s2s3;s1;s2;s3;s11;s12;s13;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31263.inp" -scrdir="/scratch/" chk=000088921.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000088921 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 32 32 32 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 2 2 3 3 3 3 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 5 10 11 6 7 10 12 8 9 10 13 17 14 18 19 15 20 21 16 22 23 24 25 26 27 28 29 30 31 32 1.4504 1.4502 1.8223 1.7782 1.4502 1.4503 1.8225 1.7782 1.4501 1.4504 1.8225 1.7783 1.0951 1.5124 1.0927 1.0873 1.5124 1.0927 1.0872 1.5125 1.0927 1.0872 1.0945 1.0949 1.0947 1.0945 1.0948 1.0947 1.0944 1.0948 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 4 4 5 5 10 6 6 6 7 7 10 8 8 8 9 9 10 1 1 1 2 2 3 1 1 1 14 14 18 2 2 2 15 15 20 3 3 3 16 16 22 11 11 11 24 24 25 12 12 12 27 27 28 13 13 13 30 30 31 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 10 11 10 11 11 7 10 12 10 12 12 9 10 13 10 13 13 2 3 17 3 17 17 14 18 19 18 19 19 15 20 21 20 21 21 16 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 120.0467 109.0119 105.7161 108.6796 107.8468 104.4213 120.0456 108.6932 107.8396 109.023 105.7145 104.4024 120.0429 108.6867 107.8374 109.0161 105.7221 104.4164 112.3061 112.288 106.4798 112.2859 106.4731 106.4744 111.5075 108.4827 108.5607 111.4375 106.1941 110.6222 111.5084 108.4864 108.5711 111.4414 106.1727 110.6246 111.5083 108.4819 108.5648 111.4421 106.1792 110.6284 110.3716 111.363 111.1716 108.0844 108.0202 107.6951 110.3791 111.3611 111.1697 108.0827 108.0166 107.6965 110.3769 111.356 111.1657 108.088 108.0184 107.7014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 4 4 4 5 5 5 11 11 11 4 4 4 5 5 5 10 10 10 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 10 10 10 8 8 8 9 9 9 13 13 13 8 8 8 9 9 9 10 10 10 1 1 1 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 2 3 17 2 3 17 2 3 17 14 18 19 14 18 19 14 18 19 1 3 17 1 3 17 1 3 17 15 20 21 15 20 21 15 20 21 1 2 17 1 2 17 1 2 17 16 22 23 16 22 23 16 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 -168.7795 63.5474 -52.612 58.725 -68.9481 174.8925 -56.1714 176.1555 59.9961 -65.0493 58.0384 178.3014 64.5225 -172.3897 -52.1267 -179.9967 -56.909 63.354 -68.9455 58.7287 174.883 63.5679 -168.7579 -52.6036 176.1697 -56.1561 59.9981 64.5186 -172.3855 -52.1114 -65.0462 58.0496 178.3237 -179.9973 -56.9015 63.3726 58.725 -68.9588 174.8877 -168.7757 63.5405 -52.613 -56.1613 176.1548 60.0013 64.5194 -172.3871 -52.1147 -65.0457 58.0478 178.3202 -179.9982 -56.9047 63.3677 -178.9063 -58.853 61.246 59.7079 179.7612 -60.1398 -60.826 59.2274 179.3263 -178.9081 -58.8532 61.245 59.698 179.7529 -60.1489 -60.8276 59.2273 179.3255 -178.9158 -58.859 61.2392 59.6957 179.7524 -60.1494 -60.839 59.2178 179.316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 192 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 32 32 32 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= 9870 NPrTT= 47352 LenC2= 8855 LenP2D= 26631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.01D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00176 0.00553 0.00593 0.00617 0.00629 0.00757 0.00894 0.01139 0.02734 0.03616 0.04419 0.04464 0.04516 0.04563 0.04623 0.05310 0.05334 0.05409 0.05503 0.05523 0.05804 0.05958 0.06058 0.06085 0.06932 0.07205 0.07270 0.07971 0.08105 0.08126 0.08318 0.08777 0.10024 0.10459 0.11568 0.11689 0.11782 0.11993 0.13081 0.14040 0.14620 0.15769 0.15955 0.15992 0.16032 0.16045 0.16081 0.16259 0.16744 0.16877 0.17705 0.17861 0.20867 0.21614 0.21926 0.22280 0.22620 0.24470 0.24524 0.27511 0.27864 0.28925 0.31087 0.31395 0.32794 0.34101 0.34253 0.34270 0.34276 0.34284 0.34291 0.34309 0.34339 0.34474 0.34487 0.34537 0.34612 0.34993 0.35147 0.35220 0.35652 0.39233 0.49723 0.54596 0.78874 0.95066 0.95826 0.95886 0.95915 RFO step: Lambda=-2.60708264D-07. 1 2 3 0.00168539 0.00000172 0.00000000 0.00000119 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 D77 D78 D79 D80 D81 3.11354 3.07686 3.73789 3.76199 3.07699 3.11387 3.73737 3.76140 3.07703 3.11436 3.73443 3.76232 2.08566 2.86861 2.08398 2.08915 2.86890 2.08398 2.08904 2.86889 2.08406 2.08865 2.09357 2.08334 2.08260 2.09352 2.08338 2.08267 2.09347 2.08351 2.08269 2.07258 1.73675 1.91293 1.90474 1.93782 1.88133 2.07173 1.90030 1.94135 1.73669 1.91389 1.88163 2.07178 1.90302 1.93754 1.73681 1.91354 1.88382 1.98181 1.98596 1.82887 1.98564 1.82923 1.82980 1.90615 1.73520 1.79455 2.02552 2.00563 1.95944 1.90638 1.73577 1.79284 2.02649 2.00512 1.95967 1.90558 1.73486 1.79407 2.02489 2.00696 1.95978 1.87585 1.94449 1.95850 1.88705 1.89030 1.90536 1.87595 1.94377 1.95846 1.88738 1.89028 1.90574 1.87618 1.94507 1.95666 1.88796 1.89086 1.90494 -2.59785 1.37683 -0.61185 1.50276 -0.80574 -2.79443 -0.60350 -2.91199 1.38250 -2.54982 -0.42125 1.59590 -0.22589 1.90268 -2.36335 1.85949 -2.29512 -0.27797 -0.80012 1.50854 -2.78590 1.37947 -2.59506 -0.60631 -2.90823 -0.59958 1.38917 -0.23643 1.89364 -2.37245 -2.56304 -0.43297 1.58412 1.84578 -2.30734 -0.29025 1.49955 -0.80710 -2.79550 -2.60272 1.37381 -0.61459 -0.60685 -2.91350 1.38128 -0.25521 1.87224 -2.39368 -2.57833 -0.45088 1.56639 1.82946 -2.32627 -0.30901 3.09352 -1.12537 1.01718 1.15091 -3.06798 -0.92544 -1.18435 0.87994 3.02249 3.09282 -1.12602 1.01646 1.14879 -3.07005 -0.92757 -1.18735 0.87699 3.01948 3.08992 -1.12734 1.01376 1.14845 -3.06880 -0.92771 -1.18815 0.87779 3.01888 -0.00014 0.00014 -0.00010 0.00007 0.00009 -0.00007 -0.00008 0.00005 0.00013 -0.00012 0.00000 0.00005 0.00001 -0.00003 0.00000 0.00000 -0.00004 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00005 0.00000 0.00003 0.00005 -0.00013 -0.00001 0.00003 0.00002 0.00001 0.00002 -0.00007 -0.00002 0.00001 0.00003 0.00003 0.00002 -0.00008 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 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 0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00016 0.00003 -0.00024 0.00045 -0.00002 -0.00008 -0.00018 0.00047 0.00003 -0.00007 0.00001 0.00037 0.00006 -0.00008 0.00002 -0.00002 -0.00014 0.00002 -0.00004 0.00007 0.00001 -0.00002 0.00006 -0.00004 -0.00007 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00005 0.00014 0.00028 -0.00012 -0.00030 0.00022 -0.00029 0.00015 -0.00006 0.00004 0.00025 -0.00013 -0.00028 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0.00107 3.11327 3.07694 3.73754 3.76266 3.07697 3.11375 3.73716 3.76202 3.07710 3.11421 3.73458 3.76275 2.08570 2.86849 2.08399 2.08914 2.86879 2.08401 2.08901 2.86878 2.08407 2.08868 2.09361 2.08333 2.08257 2.09352 2.08339 2.08265 2.09348 2.08351 2.08268 2.07282 1.73709 1.91266 1.90463 1.93808 1.88079 2.07193 1.90050 1.94138 1.73679 1.91371 1.88123 2.07187 1.90296 1.93772 1.73720 1.91342 1.88326 1.98198 1.98598 1.82884 1.98582 1.82889 1.82971 1.90610 1.73511 1.79444 2.02558 2.00585 1.95932 1.90647 1.73553 1.79263 2.02645 2.00535 1.95974 1.90548 1.73484 1.79411 2.02499 2.00703 1.95966 1.87582 1.94450 1.95849 1.88684 1.89038 1.90551 1.87590 1.94393 1.95826 1.88732 1.89035 1.90582 1.87621 1.94493 1.95667 1.88795 1.89092 1.90500 -2.59789 1.37634 -0.61224 1.50232 -0.80664 -2.79521 -0.60386 -2.91282 1.38179 -2.55036 -0.42179 1.59519 -0.22613 1.90245 -2.36376 1.85893 -2.29567 -0.27870 -0.80081 1.50822 -2.78644 1.37913 -2.59502 -0.60649 -2.90886 -0.59982 1.38870 -0.23886 1.89107 -2.37510 -2.56561 -0.43568 1.58134 1.84336 -2.30990 -0.29287 1.49926 -0.80784 -2.79587 -2.60272 1.37336 -0.61467 -0.60699 -2.91409 1.38106 -0.25436 1.87315 -2.39289 -2.57767 -0.45015 1.56699 1.82999 -2.32568 -0.30853 3.09569 -1.12347 1.01928 1.15318 -3.06598 -0.92323 -1.18223 0.88180 3.02454 3.09378 -1.12507 1.01748 1.15002 -3.06883 -0.92628 -1.18644 0.87789 3.02044 3.09106 -1.12627 1.01480 1.14963 -3.06770 -0.92664 -1.18697 0.87888 3.01995 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000031 0.005968 0.001686 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.049036e-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 1 1 1 1 2 2 2 2 3 3 3 3 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 5 10 11 6 7 10 12 8 9 10 13 17 14 18 19 15 20 21 16 22 23 24 25 26 27 28 29 30 31 32 1.6476 1.6282 1.978 1.9908 1.6283 1.6478 1.9777 1.9904 1.6283 1.648 1.9762 1.9909 1.1037 1.518 1.1028 1.1055 1.5182 1.1028 1.1055 1.5181 1.1028 1.1053 1.1079 1.1025 1.1021 1.1078 1.1025 1.1021 1.1078 1.1025 1.1021 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 4 4 4 5 5 10 6 6 6 7 7 10 8 8 8 9 9 10 1 1 1 2 2 3 1 1 1 14 14 18 2 2 2 15 15 20 3 3 3 16 16 22 11 11 11 24 24 25 12 12 12 27 27 28 13 13 13 30 30 31 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 10 11 10 11 11 7 10 12 10 12 12 9 10 13 10 13 13 2 3 17 3 17 17 14 18 19 18 19 19 15 20 21 20 21 21 16 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 118.7504 99.5085 109.6027 109.1337 111.0286 107.7925 118.7016 108.879 111.2309 99.5051 109.6577 107.8092 118.7042 109.0353 111.013 99.5118 109.6375 107.9348 113.5493 113.7872 104.7864 113.7688 104.8072 104.84 109.2145 99.4194 102.82 116.0535 114.9141 112.2674 109.2275 99.4524 102.7222 116.1093 114.8847 112.2809 109.1819 99.4001 102.7926 116.0178 114.9901 112.287 107.4785 111.411 112.214 108.1201 108.3061 109.1689 107.4838 111.3699 112.2114 108.1389 108.305 109.1911 107.4969 111.4446 112.1083 108.1724 108.3381 109.1452 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 11 11 11 4 4 4 5 5 5 10 10 10 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 10 10 10 8 8 8 9 9 9 13 13 13 8 8 8 9 9 9 10 10 10 1 1 1 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 2 3 17 2 3 17 2 3 17 14 18 19 14 18 19 14 18 19 1 3 17 1 3 17 1 3 17 15 20 21 15 20 21 15 20 21 1 2 17 1 2 17 1 2 17 16 22 23 16 22 23 16 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 -148.846 78.8867 -35.0566 86.1018 -46.1655 -160.1088 -34.5778 -166.845 79.2116 -146.0939 -24.136 91.4382 -12.9424 109.0155 -135.4102 106.5411 -131.5009 -15.9267 -45.8434 86.4328 -159.6203 79.0377 -148.6861 -34.7392 -166.6294 -34.3532 79.5937 -13.5462 108.4975 -135.9316 -146.8512 -24.8074 90.7635 105.7552 -132.2011 -16.6302 85.9181 -46.2432 -160.1706 -149.1249 78.7138 -35.2136 -34.77 -166.9313 79.1413 -14.6224 107.2716 -137.1476 -147.7275 -25.8335 89.7473 104.8205 -133.2855 -17.7047 177.2458 -64.4789 58.2798 65.9424 -175.7823 -53.0236 -67.8582 50.4171 173.1758 177.2056 -64.5164 58.2391 65.8209 -175.9011 -53.1456 -68.0301 50.2479 173.0034 177.0391 -64.5916 58.084 65.8014 -175.8293 -53.1537 -68.0757 50.2935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.26629999999994 AuxInfo=1/0/N:14,15,16,11,12,13,10,4,5,6,7,8,9,1,2,3/E:(1,2,3)(4,5,6)(8,9,10,11,12,13)(14,15,16)/CRV:8.1,9.1,10.1,11.1,12.1,13.1/rA:32SSSO1O1O1O1O1O1CCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s3;s3;s1s2s3;s1;s2;s3;s11;s12;s13;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.027151 0.000000 3.026847 3.026945 0.000000 1.450411 4.263690 3.403017 0.000000 1.450203 3.346195 3.454764 2.512596 0.000000 3.455410 1.450227 3.346214 4.799522 3.133971 0.000000 3.403818 1.450278 4.263542 4.624050 3.897491 2.512488 0.000000 3.345960 3.455080 1.450130 3.896710 3.133355 3.133893 4.799249 0.000000 4.263482 3.403124 1.450403 4.623314 4.798935 3.896892 4.623266 2.512478 0.000000 1.822344 1.822505 1.822527 2.673333 2.667743 2.668122 2.673552 2.667961 2.673553 0.000000 1.778155 3.364392 4.510553 2.581223 2.616395 4.041231 2.933384 4.962692 5.505422 2.845491 0.000000 4.510474 1.778216 3.363447 5.505050 4.962609 2.616346 2.581146 4.040372 2.931631 2.845304 4.918697 0.000000 3.363844 4.510654 1.778256 2.932037 4.040491 4.962990 5.505522 2.616270 2.581403 2.845622 4.918217 4.917852 0.000000 2.724189 4.772327 5.725152 3.114529 3.150666 5.216882 4.287748 5.991585 6.854334 4.222132 1.512425 6.398492 5.891800 0.000000 5.725357 2.724235 4.771357 6.854220 5.991863 3.150558 3.114457 5.216011 4.285745 4.222029 5.892705 1.512400 6.397605 7.309031 0.000000 4.771800 5.725341 2.724314 4.286349 5.216110 5.991977 6.854474 3.150538 3.114728 4.222330 6.398014 5.891526 1.512458 7.307997 7.307639 0.000000 2.377482 2.377532 2.377571 2.832487 3.551165 3.551396 2.832615 3.551265 2.832653 1.095100 2.982416 2.982076 2.982489 4.400091 4.399776 4.400205 0.000000 2.363834 3.600187 4.675119 2.798023 3.523525 4.587980 3.009019 5.411099 5.474152 2.973201 1.092686 4.877364 4.943703 2.165502 5.900277 6.454599 2.696589 0.000000 2.361094 2.913470 4.760716 3.496348 2.796266 3.477500 2.243631 5.091732 5.656833 3.031868 1.087263 4.540676 5.510197 2.094468 5.285601 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74092 1.22755 0.97502 1.00681 1.14519 0.41619 1.79791 1.80116 1.80069 0.20939 0.20805 0.20725 0.71489 0.76378 0.76134 0.43783 0.41300 0.21305 0.74092 1.22755 0.97502 1.00681 1.14516 0.41622 1.80021 1.79886 1.80069 0.20870 0.20873 0.20725 0.75002 0.72863 0.76133 0.48506 0.36578 0.21302 0.74092 1.22755 0.97502 1.00681 1.14521 0.41618 1.80048 1.79859 1.80069 0.20806 0.20937 0.20725 0.75311 0.72558 0.76132 0.35333 0.49747 0.21309 1.13252 0.85908 0.95199 1.03855 1.09640 1.14479 1.17266 0.38001 0.37939 0.42675 1.13259 0.85898 0.96133 1.03995 1.22227 1.22950 0.94208 0.43808 0.45081 0.23722 1.13259 0.85898 0.96133 1.03995 1.23008 1.22165 0.94210 0.45018 0.43869 0.23725 1.13252 0.85908 0.95200 1.03851 1.23095 1.01025 1.17269 0.46162 0.29772 0.42665 1.13259 0.85898 0.96132 1.03996 1.22527 1.22647 0.94218 0.44503 0.44372 0.23723 1.13252 0.85908 0.95200 1.03852 1.03441 1.20668 1.17272 0.29747 0.46187 0.42674 1.17415 0.81368 0.66881 0.99449 0.87486 0.87488 0.96813 0.16633 0.16650 0.28682 1.17416 0.81409 0.72998 0.69168 0.94493 0.84437 0.94609 0.08267 0.09047 0.19510 1.17416 0.81409 0.72997 0.69172 0.81806 0.97127 0.94607 0.04312 0.13004 0.19515 1.17416 0.81409 0.72998 0.69174 0.92096 0.86834 0.94607 0.13388 0.03921 0.19514 1.17415 0.81436 0.72179 0.69409 0.85365 0.93588 0.95237 0.10466 0.20388 0.20900 1.17415 0.81436 0.72180 0.69406 0.88222 0.90733 0.95240 0.14726 0.16127 0.20899 1.17415 0.81436 0.72181 0.69402 0.94842 0.84116 0.95241 0.21075 0.09773 0.20896 0.49214 0.13034 0.50828 0.23805 0.50268 0.18831 0.50828 0.23804 0.50267 0.18822 0.50829 0.23811 0.50268 0.18826 0.50863 0.24767 0.50859 0.23177 0.51040 0.23964 0.50865 0.24764 0.50864 0.23173 0.51038 0.23974 0.50868 0.24761 0.50864 0.23172 0.51041 0.23970 0.0030 0.0011 6.5773 6.5773 -114.4736 -114.4841 -131.0455 -0.0105 0.0012 -0.0011 5.5274 5.5170 -11.0445 -0.0105 0.0012 -0.0011 -35.9129 56.9223 22.8146 35.9663 -56.8883 2.1213 0.0017 0.0097 2.1203 -0.0067 -2515.4056 -2514.9496 -528.1914 -0.0983 -16.3650 -0.0547 32.9678 -0.0042 -0.0099 -838.4147 -547.9697 -547.8565 -32.9673 16.3748 -0.0154 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 0 276.26629999999994 AuxInfo=1/0/N:14,15,16,11,12,13,10,4,5,6,7,8,9,1,2,3/E:(1,2,3)(4,5,6)(8,9,10,11,12,13)(14,15,16)/CRV:8.1,9.1,10.1,11.1,12.1,13.1/rA:32SSSO1O1O1O1O1O1CCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s3;s3;s1s2s3;s1;s2;s3;s11;s12;s13;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.309060 0.000000 3.312252 3.311672 0.000000 1.647616 4.495980 3.750134 0.000000 1.628205 4.021988 3.568066 2.818932 0.000000 3.553252 1.628270 4.024296 5.085562 3.666496 0.000000 3.748428 1.647787 4.496028 4.644808 4.889798 2.818425 0.000000 4.021452 3.565181 1.628294 4.887816 3.676531 3.680038 5.095396 0.000000 4.499782 3.747301 1.648046 4.650981 5.099693 4.889643 4.641784 2.818706 0.000000 1.978007 1.977729 1.976177 2.775587 2.945304 2.940518 2.775414 2.942037 2.774476 0.000000 1.990760 3.552702 4.998591 2.979702 2.990050 3.590067 3.303526 5.563990 5.959202 3.206579 0.000000 4.996820 1.990446 3.556371 5.960270 5.563324 2.993399 2.980562 3.602777 3.303322 3.206442 5.521996 0.000000 3.564212 5.001075 1.990933 3.311531 3.615608 5.567407 5.960519 2.989993 2.980814 3.208144 5.532350 5.525902 0.000000 2.873422 4.004501 5.691077 4.173421 3.093751 3.384649 4.039320 5.844699 6.838308 4.088611 1.518001 5.963579 6.314127 0.000000 5.680118 2.873490 3.995683 6.829869 5.833165 3.100779 4.178258 3.384224 4.027211 4.080069 6.298941 1.518154 5.955565 6.429999 0.000000 3.980677 5.677127 2.873119 4.010946 3.374195 5.828954 6.821229 3.097703 4.182393 4.070558 5.941162 6.302150 1.518149 6.411617 6.423453 0.000000 2.498991 2.499047 2.498127 2.711214 3.794089 3.789432 2.709287 3.792206 2.711740 1.103686 3.492854 3.496861 3.494674 4.656202 4.652657 4.640421 0.000000 2.428556 4.525855 5.615742 2.816197 3.487620 4.684176 4.103365 6.347788 6.533779 3.892370 1.102795 6.450278 5.831241 2.234055 7.310472 6.266351 3.974579 0.000000 2.482340 2.955813 4.929938 3.381226 3.709356 3.335139 2.315242 5.586412 5.625992 2.978746 1.105531 4.865176 5.757915 2.222711 5.808793 6.377871 3.071967 1.833663 0.000000 5.617750 2.428786 4.533172 6.540062 6.348669 3.486944 2.820840 4.697288 4.109435 3.897352 5.823218 1.102793 6.458257 6.290527 2.234846 7.315234 3.985985 6.728094 5.006499 0.000000 4.931261 2.480542 2.964478 5.629933 5.591138 3.713575 3.374827 3.353757 2.318295 2.979257 5.749398 1.105470 4.872416 6.399638 2.222447 5.818668 3.074227 6.568775 5.128889 1.833755 0.000000 4.548735 5.624153 2.428435 4.133932 4.710078 6.351985 6.546685 3.473604 2.824562 3.905130 6.472989 5.826862 1.102838 7.332770 6.276906 2.233801 3.995865 6.751040 6.591660 6.738343 5.014553 0.000000 2.990345 4.940719 2.481916 2.338426 3.389441 5.604078 5.633031 3.718072 3.367147 2.987496 4.894830 5.753594 1.105266 5.845959 6.395594 2.223541 3.070577 5.032152 5.153034 6.576959 5.131410 1.833689 0.000000 3.859862 4.662894 6.694700 5.010890 4.191606 4.056694 4.389124 6.868300 7.740275 4.984349 2.131178 6.600793 7.366526 1.107870 7.109226 7.509626 5.431918 2.587926 2.586368 6.770622 7.118514 8.366647 6.846154 0.000000 3.091701 3.394335 5.339666 4.621933 3.100618 2.446093 3.725644 5.254393 6.485546 3.859178 2.177522 5.249770 6.238717 1.102456 5.542700 6.296506 4.586842 3.137891 2.537935 5.606896 5.808056 7.232144 5.946303 1.789555 0.000000 3.043880 4.796049 5.955639 4.240677 2.805170 4.054563 5.023993 6.020455 7.268830 4.585180 2.187199 6.714180 6.294084 1.102065 7.059537 6.164392 5.229387 2.580340 3.136796 7.158870 7.085815 7.366469 5.839008 1.791342 1.796620 0.000000 6.685973 3.859828 4.656627 7.735083 6.858437 4.197886 5.015131 4.057587 4.379275 4.977865 7.352447 2.131359 6.594433 7.528287 1.107841 7.106934 5.430858 8.344325 6.811177 2.588114 2.587266 6.757807 7.113892 8.187807 6.642608 8.166603 0.000000 5.324491 3.091673 3.377150 6.470831 5.240725 3.112995 4.623856 2.439279 3.703953 3.844666 6.222408 2.177160 5.234172 6.313193 1.102478 5.531871 4.575426 7.211172 5.908076 3.138130 2.536035 5.582200 5.797766 7.117213 5.441541 6.790241 1.789762 0.000000 5.940363 3.043678 4.784306 7.256583 6.001696 2.808197 4.250211 4.047904 5.011892 4.575357 6.275721 2.187328 6.703138 6.179849 1.102099 7.045785 5.226079 7.343252 5.797192 2.581960 3.136505 7.142801 7.081991 6.753160 5.199945 6.836141 1.791334 1.796913 0.000000 4.649480 6.685461 3.859709 4.369927 4.056157 6.856729 7.729162 4.193139 5.018499 4.972482 6.588218 7.355933 2.131512 7.098436 7.521147 1.107819 5.421658 6.757021 7.106639 8.350096 6.820397 2.586937 2.589079 8.177066 7.106655 6.744331 8.183998 6.630560 8.153050 0.000000 3.349355 5.320091 3.092857 3.669519 2.421038 5.237306 6.457518 3.121165 4.626548 3.830290 5.208832 6.226657 2.178141 5.510932 6.312836 1.102548 4.555375 5.561832 5.768218 7.214774 5.917843 3.138172 2.539002 6.610620 5.414987 5.172534 7.121310 5.440780 6.782383 1.790179 0.000000 4.760726 5.931114 3.039969 4.993911 4.021707 5.988155 7.244070 2.794076 4.257043 4.560647 6.678434 6.275716 2.186058 7.023303 6.167423 1.102113 5.213491 7.123769 7.052073 7.344671 5.807631 2.579063 3.136240 8.130351 6.753669 6.801888 6.747037 5.182584 6.813481 1.791700 1.796469 0.000000 0.4034566 0.4028195 0.2540204 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= 212 212 212 213 213 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 47352 LenC2= 8847 LenP2D= 26244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.63D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 212 212 212 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1918.74736595086 -1919.00460668823 -0.257240737366 -1919.26229604213 -0.257689353907 -1915.88177438166 3.380521660479 -1919.85013530928 -3.968360927630 -1919.94833683907 -0.098201529786 -1920.03752498291 -0.089188143840 -1920.05273246818 -0.015207485271 -1920.05298126086 -0.000248792679 -1920.05302435480 -0.000043093939 -1920.05303037765 -0.000006022847 -1920.05275534948 0.000275028166 -1920.05275417363 0.000001175853 -1920.05275583806 -0.000001664438 -1920.05275601112 -0.000000173052 -1920.05275605996 -0.000000048839 -1920.05275606885 -0.000000008893 -1920.05275606913 -0.000000000286 -1920.05275606919 -0.000000000060 -1920.05275606916 0.000000000037 -1920.05275606919 -0.000000000038 -1920.05275607 21 1.918152406685e+03 -8.317477047430e+03 2.588414256196e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18528057e-03 4.49532458e-04 2.58769263e+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 16 16 16 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.059897264 -0.091676197 0.054005426 -0.049428242 0.097839091 0.053781768 0.109168181 -0.006052351 0.054113345 0.106116852 0.131660745 0.087427529 0.003523990 -0.011259710 -0.180262500 -0.011671878 0.002667887 -0.180096341 0.061211724 -0.158188581 0.087564758 0.008126289 0.008671022 -0.180383156 -0.166889407 0.026146281 0.087436165 -0.000027702 0.000231070 0.042173211 0.006542227 -0.052579254 0.019984247 -0.049102504 0.020532358 0.020082158 0.042288009 0.032076385 0.020015737 0.014396705 0.010863748 -0.002337227 0.002337528 -0.017983206 -0.002290242 -0.016756459 0.006925467 -0.002296625 0.000012209 0.000044059 0.004086014 -0.003849339 0.000487350 0.005022530 -0.012734930 -0.001676901 0.001534580 0.002416062 0.003102770 0.004953375 0.004839704 0.011827310 0.001475294 0.001458475 -0.003567951 0.004988976 0.007828492 -0.010124456 0.001539225 -0.001636248 -0.004931766 0.002752888 0.000440090 -0.001287865 -0.005854244 0.006193835 0.002743199 0.002320150 -0.003506542 0.003883866 0.002769299 -0.001254875 0.000271469 -0.005903737 -0.000714854 -0.006699818 0.002275977 0.005150897 0.001127726 0.002777752 0.000900242 0.001001379 -0.005913920 -0.005481268 0.003924875 0.002257586 0.180383156 0.052528667 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1920.28679166023 -1920.28680353286 -0.000011872632 -1920.28679552626 0.000008006601 -1920.28680371530 -0.000008189040 -1920.28680404749 -0.000000332188 -1920.28680406041 -0.000000012922 -1920.28680406143 -0.000000001017 -1920.28680406224 -0.000000000806 -1920.28680406217 0.000000000067 -1920.28680406221 -0.000000000040 -1920.28680406 10 1.913841209229e+03 -8.092191117735e+03 2.480109041154e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.309048 -88.309041 -88.308824 -18.787276 -18.787166 -18.787087 -18.783934 -18.783847 -18.783642 -10.012713 -9.976512 -9.976350 -9.975973 -9.914877 -9.914672 -9.914566 -7.901302 -7.901287 -7.901064 -5.921125 -5.921116 -5.920897 -5.919614 -5.919607 -5.919384 -5.918004 -5.917992 -5.917761 -0.992242 -0.983596 -0.983456 -0.896037 -0.894463 -0.894356 -0.763222 -0.751471 -0.751227 -0.729971 -0.659006 -0.658887 -0.619140 -0.583096 -0.582832 -0.557505 -0.487940 -0.487841 -0.476443 -0.451716 -0.451553 -0.445004 -0.435901 -0.429865 -0.429767 -0.418809 -0.418421 -0.410090 -0.384142 -0.384084 -0.381891 -0.364315 -0.362768 -0.362638 -0.345786 -0.342814 -0.342679 -0.293385 -0.270751 -0.270567 -0.263385 -0.263310 -0.263239 -0.258833 -0.254659 -0.254548 -0.253855 -0.249822 -0.249605 -0.132477 -0.114244 -0.114000 -0.078239 -0.073882 -0.073432 -0.034230 -0.034033 -0.028123 -0.019947 0.007154 0.007665 0.070979 0.087133 0.087476 0.094287 0.103477 0.103733 0.127867 0.141854 0.142195 0.143832 0.145502 0.145774 0.147979 0.172163 0.172431 0.175119 0.184303 0.187096 0.187442 0.228464 0.228907 0.240467 0.242513 0.250575 0.250865 0.258177 0.258748 0.262973 0.271705 0.271842 0.278010 0.279219 0.287893 0.288056 0.313734 0.356851 0.357247 0.394217 0.436216 0.436970 0.479318 0.509114 0.509562 0.533386 0.533820 0.549385 0.564297 0.598810 0.599044 0.627564 0.627944 0.628717 0.678994 0.699739 0.700233 0.706852 0.715653 0.715770 0.726118 0.745656 0.746217 0.759209 0.783760 0.784206 0.794754 0.795692 0.799767 0.849393 0.866257 0.866974 0.902688 0.913586 0.914311 0.916282 0.954553 0.972870 0.972937 1.015503 1.047224 1.048151 1.065382 1.074620 1.074661 1.109361 1.110435 1.131234 1.159945 1.161948 1.183271 1.249205 1.259297 1.262237 1.282797 1.333161 1.346932 1.348762 1.481120 1.481337 1.539573 5.020638 5.046340 5.046535 5.102510 5.102937 5.118185 5.173374 5.174615 5.210081 7.236596 7.326033 7.326584 22.474164 22.474405 22.474877 22.494213 22.605009 22.605262 22.608416 41.373848 41.374007 41.379171 41.413285 41.413488 41.430360 191.464681 191.553217 191.553899 121.098007 121.098015 121.098015 29.119058 29.119057 29.119039 29.119709 29.119721 29.119727 15.952454 15.955728 15.955686 15.955685 15.956431 15.956440 15.956409 18.405384 18.405414 18.405417 17.468145 17.468182 17.468169 17.473773 17.473953 17.473881 17.474795 17.474917 17.474895 2.530226 2.635385 2.635622 2.835197 2.862207 2.862178 2.000969 1.624307 1.624168 1.487354 2.421195 2.419931 1.763166 1.731888 1.734133 2.178063 1.649909 1.649590 1.348569 1.471641 1.473003 1.515526 1.634204 1.802070 1.799686 2.199937 2.190365 2.048068 1.540440 1.536202 1.607440 1.291565 1.257023 1.256588 1.104702 1.104598 1.103419 2.097676 2.176028 2.176623 2.226679 2.231287 2.228853 2.249823 2.374232 2.372934 2.317004 2.186241 2.186586 3.016416 2.705691 2.707675 2.816896 2.766362 2.766740 2.655277 2.656228 2.953853 2.629475 2.902834 2.903375 1.188670 1.206242 1.206491 1.219423 1.296898 1.299354 1.653093 1.299524 1.297112 1.231921 1.073171 1.071915 1.148820 0.979111 0.977818 1.078894 1.251850 1.264654 1.257598 1.375563 1.376829 1.433321 1.669980 1.646392 1.643956 1.349109 1.350229 1.353609 1.555747 1.559370 1.694528 1.558291 1.628698 1.623230 1.580311 2.177542 2.175478 2.626742 2.377404 2.374780 2.665070 2.641338 2.635909 2.608127 2.601650 2.494155 2.668842 2.589156 2.589727 2.576956 2.616415 2.611313 2.242726 2.746025 2.748579 2.545508 2.720599 2.729463 2.777117 2.860350 2.870015 2.810753 2.784427 2.787079 2.757988 2.764150 2.786019 2.802173 2.787997 2.798678 2.892108 3.130233 3.126980 2.909172 3.240163 3.084081 3.084647 2.953388 2.798576 2.799396 2.623097 2.688681 2.686467 2.811820 2.808761 2.807281 3.008423 3.006236 3.143826 3.121052 3.074493 3.073688 3.169031 4.500519 4.368242 4.349334 4.765041 4.768480 4.594599 13.825682 13.860572 13.860873 13.889201 13.889658 13.878111 13.826010 13.825263 13.828123 29.696229 29.701350 29.701764 57.408373 57.408042 57.405249 57.404388 57.381364 57.381345 57.381592 105.859264 105.859260 105.858454 105.855464 105.855445 105.853093 495.228559 495.325096 495.325969 1.913841209229D+03 PT9459.100S 2017-06-15T21:28:10.000+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 S S S O O O O O O C C C C C C C H H H H H H H H H H H H H H H H 1.159999 1.160020 1.159977 -0.582120 -0.512810 -0.512807 -0.581988 -0.512754 -0.582010 -0.988660 -0.513539 -0.513666 -0.513571 -0.663832 -0.663856 -0.663784 0.377518 0.253662 0.309007 0.253676 0.309114 0.253604 0.309060 0.243702 0.259636 0.249962 0.243705 0.259630 0.249883 0.243715 0.259634 0.249893 0.00000 -18.78709 -18.78393 -18.78385 -18.78364 -10.01271 -9.97651 -9.97635 -9.97597 -9.91488 -9.91467 -9.91457 -7.90130 -7.90129 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103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74108 1.22731 0.97833 1.00544 1.14283 0.59598 1.79579 1.79864 1.79587 0.21078 0.20936 0.20825 0.66813 0.71518 0.69546 0.51968 0.49496 0.25185 0.74108 1.22731 0.97833 1.00543 1.14277 0.59619 1.79867 1.79575 1.79587 0.20984 0.21030 0.20825 0.71091 0.67235 0.69545 0.55092 0.46406 0.25224 0.74108 1.22731 0.97833 1.00544 1.14270 0.59629 1.79717 1.79725 1.79588 0.20959 0.21055 0.20824 0.69582 0.68747 0.69561 0.45127 0.56342 0.25225 1.13287 0.85894 0.97610 1.02433 1.17536 1.10095 0.97866 0.49085 0.43631 0.38073 1.13288 0.85891 0.97954 1.02936 1.21567 1.19044 0.84961 0.49846 0.47349 0.28893 1.13288 0.85891 0.97950 1.02946 1.21212 1.19365 0.84981 0.48691 0.48532 0.28902 1.13287 0.85894 0.97613 1.02436 1.19257 1.08285 0.97957 0.49302 0.43323 0.38111 1.13288 0.85891 0.97946 1.02953 1.18014 1.22694 0.84860 0.47263 0.50048 0.28845 1.13287 0.85894 0.97610 1.02441 1.04418 1.23064 0.98010 0.40511 0.52095 0.38145 1.17489 0.81340 0.71948 0.99393 0.74973 0.74949 0.94342 0.15987 0.15899 0.23670 1.17451 0.81398 0.74173 0.76106 0.92717 0.71150 0.94360 0.22250 0.10108 0.12471 1.17451 0.81398 0.74178 0.76114 0.65165 0.98664 0.94392 0.09160 0.23172 0.12474 1.17451 0.81398 0.74192 0.76032 0.87956 0.75836 0.94385 0.16985 0.15345 0.12565 1.17419 0.81442 0.72550 0.69169 0.96109 0.91006 0.85966 0.21812 0.17121 0.09924 1.17419 0.81442 0.72544 0.69208 0.90523 0.96632 0.85938 0.17483 0.21436 0.09899 1.17419 0.81442 0.72536 0.69269 0.93987 0.93165 0.85963 0.18954 0.19906 0.09915 0.48790 0.13796 0.50471 0.20289 0.49635 0.18735 0.50470 0.20286 0.49636 0.18718 0.50473 0.20297 0.49663 0.18754 0.50104 0.26523 0.50021 0.20892 0.50482 0.24539 0.50102 0.26504 0.50015 0.20896 0.50476 0.24528 0.50103 0.26526 0.50001 0.20864 0.50465 0.24496 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 S S S O O O O O O C C C C C C C H H H H H H H H H H H H H H H H 0.945088 0.944274 0.944341 -0.555111 -0.517272 -0.517565 -0.554649 -0.518012 -0.554746 -0.699910 -0.521834 -0.521674 -0.521443 -0.625189 -0.625243 -0.625559 0.374145 0.292408 0.316304 0.292438 0.316460 0.292307 0.315834 0.233728 0.290870 0.249793 0.233931 0.290883 0.249957 0.233710 0.291355 0.250382 0.00000 -9.12523450e-03 -4.03993808e-04 4.16034728e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0232 -0.0010 1.0575 1.0577 -112.2025 -112.0886 -134.6328 0.0248 0.0437 0.1547 7.4388 7.5527 -14.9915 0.0248 0.0437 0.1547 -17.8067 78.9061 -176.2652 18.1087 -78.8115 -63.7527 0.2500 0.0817 -62.9247 -0.0090 -2483.5857 -2478.0668 -931.1955 1.1983 2.8716 0.3202 58.2197 2.1426 -3.7388 -826.6186 -644.0461 -642.5162 -61.0996 -1.0187 0.3296 0 -1920.2868041 8.688E-9 5.372E-5 5.5305733,5.6152196,-11.1457929,0.0184435,0.0324689,0.1150234 C01 [X(C7H16O6S3)] -0.0091252 -0.000404 0.4160347 @ -0.000058809 0.000140872 0.000227441 0.000096861 -0.000008038 0.000131573 -0.000101682 -0.000015894 0.000204449 -0.000038689 -0.000090529 -0.000093585 0.000006367 0.000047191 -0.000127887 0.000021796 -0.000027946 -0.000079690 -0.000011983 0.000056745 -0.000047564 -0.000036748 -0.000022792 -0.000129659 0.000061450 -0.000002304 -0.000107177 0.000061073 -0.000045404 -0.000062789 -0.000009313 -0.000083897 -0.000011200 -0.000073727 0.000060439 -0.000042187 0.000033345 0.000009340 -0.000034923 -0.000004442 0.000016236 0.000039248 0.000017463 0.000008169 0.000020454 0.000015005 0.000012922 0.000023378 -0.000004390 -0.000007556 0.000005154 -0.000008320 0.000001871 0.000023098 0.000019916 -0.000000298 0.000022170 -0.000000911 -0.000020437 -0.000008486 0.000002061 -0.000019286 0.000010726 0.000011297 0.000002567 0.000018867 0.000003509 0.000010041 0.000015291 -0.000010352 -0.000005863 -0.000001694 0.000005146 0.000003278 0.000009379 0.000011998 -0.000000739 0.000009634 0.000003871 0.000006404 -0.000001812 -0.000000670 -0.000007602 -0.000010714 0.000011994 -0.000004091 0.000003616 -0.000005315 -0.000006403 -0.000002792 -0.000013457 -0.000005829 0.000006524 -0.000004342 -0.000001166 -0.000008841 276.26629999999994 AuxInfo=1/0/N:14,15,16,11,12,13,10,4,5,6,7,8,9,1,2,3/E:(1,2,3)(4,5,6)(8,9,10,11,12,13)(14,15,16)/CRV:8.1,9.1,10.1,11.1,12.1,13.1/rA:32SSSO1O1O1O1O1O1CCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s3;s3;s1s2s3;s1;s2;s3;s11;s12;s13;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000088921 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C7H16O6S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.26629999999994 0 1 AuxInfo=1/0/N:14,15,16,11,12,13,10,4,5,6,7,8,9,1,2,3/E:(1,2,3)(4,5,6)(8,9,10,11,12,13)(14,15,16)/CRV:8.1,9.1,10.1,11.1,12.1,13.1/rA:32SSSO1O1O1O1O1O1CCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s3;s3;s1s2s3;s1;s2;s3;s11;s12;s13;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-337.inp" -scrdir="/scratch/" chk=000088921-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000088921 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 32 32 32 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000268 0.000083 0.089151 0.024494 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.173244e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1777.9540751799 216 484 216 77 77 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 32 32 32 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 0 276.26629999999994 AuxInfo=1/0/N:14,15,16,11,12,13,10,4,5,6,7,8,9,1,2,3/E:(1,2,3)(4,5,6)(8,9,10,11,12,13)(14,15,16)/CRV:8.1,9.1,10.1,11.1,12.1,13.1/rA:32SSSO1O1O1O1O1O1CCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s3;s3;s1s2s3;s1;s2;s3;s11;s12;s13;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.309060 0.000000 3.312253 3.311673 0.000000 1.647617 4.495980 3.750134 0.000000 1.628204 4.021988 3.568066 2.818932 0.000000 3.553251 1.628270 4.024295 5.085561 3.666496 0.000000 3.748427 1.647787 4.496028 4.644807 4.889797 2.818425 0.000000 4.021452 3.565181 1.628294 4.887816 3.676532 3.680038 5.095396 0.000000 4.499782 3.747302 1.648046 4.650981 5.099692 4.889643 4.641783 2.818706 0.000000 1.978008 1.977729 1.976177 2.775588 2.945304 2.940518 2.775414 2.942037 2.774476 0.000000 1.990759 3.552703 4.998591 2.979701 2.990050 3.590067 3.303526 5.563990 5.959202 3.206579 0.000000 4.996820 1.990446 3.556371 5.960271 5.563324 2.993399 2.980562 3.602777 3.303323 3.206442 5.521996 0.000000 3.564213 5.001076 1.990933 3.311531 3.615609 5.567407 5.960519 2.989993 2.980813 3.208144 5.532351 5.525903 0.000000 2.873421 4.004501 5.691077 4.173420 3.093751 3.384650 4.039320 5.844699 6.838308 4.088610 1.518001 5.963579 6.314128 0.000000 5.680118 2.873489 3.995683 6.829869 5.833164 3.100779 4.178258 3.384223 4.027211 4.080069 6.298942 1.518154 5.955564 6.430000 0.000000 3.980678 5.677127 2.873119 4.010946 3.374195 5.828954 6.821229 3.097703 4.182393 4.070559 5.941162 6.302151 1.518149 6.411616 6.423453 0.000000 2.498992 2.499047 2.498127 2.711215 3.794089 3.789431 2.709286 3.792206 2.711740 1.103686 3.492854 3.496861 3.494675 4.656202 4.652656 4.640422 0.000000 2.428555 4.525855 5.615742 2.816196 3.487619 4.684177 4.103365 6.347788 6.533779 3.892370 1.102795 6.450278 5.831241 2.234055 7.310472 6.266351 3.974579 0.000000 2.482340 2.955813 4.929939 3.381227 3.709356 3.335140 2.315241 5.586412 5.625993 2.978747 1.105532 4.865177 5.757915 2.222711 5.808793 6.377871 3.071967 1.833663 0.000000 5.617750 2.428786 4.533172 6.540062 6.348669 3.486944 2.820840 4.697288 4.109436 3.897352 5.823219 1.102793 6.458257 6.290528 2.234846 7.315235 3.985984 6.728094 5.006500 0.000000 4.931261 2.480542 2.964478 5.629934 5.591138 3.713574 3.374827 3.353757 2.318296 2.979257 5.749398 1.105470 4.872416 6.399638 2.222446 5.818669 3.074227 6.568776 5.128889 1.833755 0.000000 4.548735 5.624152 2.428434 4.133932 4.710077 6.351984 6.546684 3.473604 2.824561 3.905129 6.472988 5.826861 1.102838 7.332769 6.276905 2.233802 3.995866 6.751039 6.591660 6.738343 5.014553 0.000000 2.990345 4.940719 2.481916 2.338427 3.389441 5.604078 5.633030 3.718072 3.367146 2.987496 4.894830 5.753595 1.105266 5.845959 6.395594 2.223542 3.070578 5.032152 5.153035 6.576959 5.131410 1.833689 0.000000 3.859862 4.662895 6.694700 5.010889 4.191606 4.056695 4.389124 6.868300 7.740276 4.984349 2.131178 6.600793 7.366527 1.107870 7.109227 7.509626 5.431918 2.587926 2.586368 6.770622 7.118515 8.366647 6.846154 0.000000 3.091701 3.394336 5.339666 4.621933 3.100618 2.446094 3.725644 5.254394 6.485547 3.859178 2.177522 5.249771 6.238718 1.102456 5.542701 6.296506 4.586842 3.137891 2.537936 5.606897 5.808056 7.232144 5.946304 1.789555 0.000000 3.043879 4.796049 5.955640 4.240677 2.805170 4.054564 5.023993 6.020456 7.268830 4.585180 2.187199 6.714181 6.294084 1.102066 7.059538 6.164392 5.229387 2.580340 3.136796 7.158871 7.085816 7.366469 5.839009 1.791342 1.796620 0.000000 6.685973 3.859828 4.656628 7.735083 6.858438 4.197886 5.015131 4.057587 4.379277 4.977865 7.352448 2.131360 6.594434 7.528288 1.107841 7.106935 5.430859 8.344326 6.811178 2.588115 2.587266 6.757807 7.113893 8.187808 6.642609 8.166604 0.000000 5.324491 3.091673 3.377151 6.470831 5.240725 3.112995 4.623856 2.439279 3.703954 3.844666 6.222409 2.177159 5.234172 6.313193 1.102478 5.531871 4.575426 7.211172 5.908077 3.138130 2.536034 5.582200 5.797766 7.117214 5.441542 6.790242 1.789762 0.000000 5.940362 3.043677 4.784306 7.256582 6.001695 2.808196 4.250210 4.047904 5.011893 4.575356 6.275721 2.187327 6.703138 6.179848 1.102099 7.045785 5.226079 7.343251 5.797191 2.581960 3.136504 7.142800 7.081991 6.753160 5.199945 6.836141 1.791334 1.796913 0.000000 4.649480 6.685460 3.859708 4.369927 4.056157 6.856728 7.729161 4.193139 5.018499 4.972482 6.588217 7.355933 2.131511 7.098436 7.521147 1.107819 5.421659 6.757021 7.106640 8.350096 6.820397 2.586937 2.589079 8.177066 7.106655 6.744331 8.183998 6.630560 8.153050 0.000000 3.349355 5.320091 3.092857 3.669519 2.421038 5.237306 6.457518 3.121165 4.626548 3.830290 5.208832 6.226657 2.178141 5.510932 6.312836 1.102547 4.555376 5.561832 5.768219 7.214774 5.917844 3.138171 2.539002 6.610620 5.414988 5.172534 7.121311 5.440781 6.782384 1.790179 0.000000 4.760727 5.931114 3.039970 4.993912 4.021707 5.988155 7.244070 2.794077 4.257044 4.560648 6.678434 6.275716 2.186058 7.023303 6.167423 1.102113 5.213492 7.123769 7.052073 7.344671 5.807631 2.579064 3.136241 8.130351 6.753670 6.801888 6.747038 5.182584 6.813481 1.791700 1.796469 0.000000 C7H16O6S3 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 0 276.26629999999994 AuxInfo=1/0/N:14,15,16,11,12,13,10,4,5,6,7,8,9,1,2,3/E:(1,2,3)(4,5,6)(8,9,10,11,12,13)(14,15,16)/CRV:8.1,9.1,10.1,11.1,12.1,13.1/rA:32SSSO1O1O1O1O1O1CCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s3;s3;s1s2s3;s1;s2;s3;s11;s12;s13;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4034566 0.4028195 0.2540204 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= 9870 NPrTT= 47352 LenC2= 8847 LenP2D= 26244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.63D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1918.87027752431 -1918.99418838840 -0.123910864086 -1918.52216348928 0.472024899121 -1912.79104146524 5.731122024039 -1912.79122705055 -0.000185585312 -1914.04665443206 -1.255427381509 -1914.12324124885 -0.076586816793 -1892.59065811004 21.532583138811 -1917.97180159500 -25.381143484958 -1919.46437773646 -1.492576141460 -1918.26477625811 1.199601478354 -1919.98209190401 -1.717315645903 -1920.12650105859 -0.144409154578 -1920.26894494190 -0.142443883317 -1920.28034698297 -0.011402041062 -1920.28524685472 -0.004899871756 -1920.28661823834 -0.001371383615 -1920.28674079224 -0.000122553905 -1920.28678727697 -0.000046484731 -1920.28678950224 -0.000002225262 -1920.28679214468 -0.000002642445 -1920.28679234101 -0.000000196326 -1920.28679236994 -0.000000028936 -1920.28679237382 -0.000000003875 -1920.28679237388 -0.000000000065 -1920.28679237394 -0.000000000059 -1920.28679237 26 1.913841314240e+03 -8.092191146616e+03 2.480108964822e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753371. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 5.16D+02 1.18D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 5.42D+02 2.83D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 1.62D+00 2.50D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 5.49D-04 3.25D-03. 70 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 6.21D-08 1.94D-05. 12 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 5.02D-12 1.74D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 7.25D-16 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 469 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.271 -0.038 207.196 -0.021 0.010 149.019 425.928 -0.229 425.800 -0.701 0.159 478.695 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2202.500S 2017-06-15T21:37:39.000+02:00 -88.30906 -88.30905 -88.30881 -18.78727 -18.78718 -18.78707 -18.78395 -18.78386 -18.78363 -10.01271 -9.97651 -9.97636 -9.97596 -9.91489 -9.91467 -9.91457 -7.90131 -7.90129 -7.90105 -5.92113 -5.92113 -5.92088 -5.91962 -5.91961 -5.91937 -5.91801 -5.91800 -5.91775 -0.99224 -0.98360 -0.98345 -0.89604 -0.89447 -0.89435 -0.76322 -0.75148 -0.75122 -0.72997 -0.65901 -0.65889 -0.61914 -0.58310 -0.58283 -0.55751 -0.48795 -0.48784 -0.47644 -0.45172 -0.45155 -0.44500 -0.43590 -0.42986 -0.42977 -0.41881 -0.41842 -0.41009 -0.38415 -0.38408 -0.38189 -0.36432 -0.36277 -0.36264 -0.34579 -0.34282 -0.34268 -0.29339 -0.27075 -0.27056 -0.26339 -0.26330 -0.26324 -0.25883 -0.25466 -0.25455 -0.25385 -0.24983 -0.24960 -0.13248 -0.11424 -0.11401 -0.07824 -0.07388 -0.07343 -0.03422 -0.03403 -0.02812 -0.01992 0.00715 0.00767 0.07099 0.08713 0.08748 0.09430 0.10348 0.10374 0.12787 0.14185 0.14220 0.14383 0.14550 0.14577 0.14798 0.17216 0.17244 0.17512 0.18431 0.18709 0.18745 0.22847 0.22891 0.24050 0.24254 0.25059 0.25089 0.25819 0.25874 0.26298 0.27170 0.27184 0.27804 0.27924 0.28788 0.28806 0.31382 0.35685 0.35725 0.39422 0.43621 0.43697 0.47931 0.50909 0.50957 0.53339 0.53382 0.54937 0.56430 0.59881 0.59904 0.62756 0.62793 0.62871 0.67896 0.69973 0.70023 0.70685 0.71564 0.71577 0.72612 0.74565 0.74622 0.75922 0.78377 0.78420 0.79475 0.79569 0.79978 0.84941 0.86625 0.86696 0.90268 0.91359 0.91431 0.91629 0.95455 0.97287 0.97297 1.01552 1.04722 1.04815 1.06538 1.07462 1.07466 1.10936 1.11044 1.13125 1.15995 1.16195 1.18329 1.24921 1.25930 1.26223 1.28280 1.33317 1.34692 1.34877 1.48111 1.48134 1.53956 5.02063 5.04633 5.04654 5.10249 5.10295 5.11818 5.17338 5.17461 5.21008 7.23659 7.32603 7.32658 22.47416 22.47440 22.47488 22.49421 22.60500 22.60526 22.60842 41.37384 41.37401 41.37917 41.41328 41.41349 41.43036 191.46468 191.55322 191.55390 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 S S S O O O O O O C C C C C C C H H H H H H H H H H H H H H H H 0.945177 0.944215 0.944119 -0.555130 -0.517364 -0.517596 -0.554611 -0.517943 -0.554765 -0.699615 -0.521789 -0.521795 -0.521256 -0.625204 -0.625252 -0.625690 0.374075 0.292378 0.316299 0.292451 0.316492 0.292300 0.315805 0.233730 0.290866 0.249795 0.233946 0.290883 0.249972 0.233718 0.291378 0.250410 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 S S S O O O O O O C C C C C C C 0.945177 0.944215 0.944119 -0.555130 -0.517364 -0.517596 -0.554611 -0.517943 -0.554765 -0.325540 0.086888 0.087149 0.086849 0.149188 0.149549 0.149816 0.00000 9.82550212e-03 -1.52253333e-03 -4.15938852e-01 2.07270800e+02 -3.76632081e-02 2.07195862e+02 -2.07871091e-02 1.02051518e-02 1.49019232e+02 -8.3368 -5.6353 0.0014 0.0018 0.0026 10.5426 34.3200 38.2906 44.4964 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.2359 38.1852 44.2213 77.6504 83.0474 88.4621 104.6010 107.1441 109.1969 146.6727 151.8440 153.8032 169.0960 170.1454 172.1408 173.7844 185.0094 186.5132 202.9035 205.6222 208.4423 268.5679 272.7475 272.7878 335.1156 336.9641 365.7387 383.8674 384.4660 403.5241 461.2514 463.1321 479.9368 562.5680 575.9374 577.5149 780.1462 781.0733 784.6616 795.8198 803.6699 804.7530 895.6236 896.2005 919.2251 958.7927 959.1588 964.0819 1032.8372 1034.5124 1039.4288 1065.5125 1066.6141 1074.6026 1079.4348 1081.4292 1222.4247 1225.1397 1226.4384 1257.6830 1260.6384 1262.4260 1394.8250 1397.2069 1398.5072 1429.1011 1430.0940 1431.1994 1447.5875 1451.1295 1452.6315 1479.6118 1480.1788 1481.1715 2987.1297 2987.3945 2987.5680 3004.6637 3005.6976 3008.1484 3082.0888 3082.2298 3082.4465 3098.7913 3105.9884 3106.0143 3106.7180 3125.7619 3126.2211 3126.3823 5.8826 6.6898 4.5338 2.8135 3.3086 3.8179 4.1225 5.1002 4.9919 1.7384 2.0348 1.9441 7.2867 8.6531 9.9343 4.6585 4.2427 4.5097 1.6916 1.5717 1.5668 6.0074 5.9383 6.0908 8.4886 8.6500 6.2030 4.8084 4.8012 5.5893 6.5570 6.3150 8.0120 6.8908 8.1723 8.1325 2.5022 2.5239 4.3987 1.3893 1.8317 1.8277 7.1619 7.1161 5.6129 1.5855 1.5841 1.8303 1.2055 1.2116 1.2407 1.4563 1.4789 2.6318 1.8999 1.8711 1.2821 1.2759 1.2764 1.1904 1.1898 1.1899 1.1701 1.1644 1.1647 1.1045 1.1045 1.1027 1.0325 1.0336 1.0347 1.0574 1.0569 1.0571 1.0390 1.0391 1.0392 1.0605 1.0603 1.0600 1.0943 1.0944 1.0941 1.0865 1.1061 1.1061 1.1059 1.1052 1.1050 1.1054 0.0041 0.0057 0.0052 0.0100 0.0134 0.0176 0.0266 0.0345 0.0351 0.0220 0.0276 0.0271 0.1228 0.1476 0.1734 0.0829 0.0856 0.0924 0.0410 0.0392 0.0401 0.2553 0.2603 0.2670 0.5617 0.5787 0.4889 0.4175 0.4181 0.5362 0.8219 0.7981 1.0873 1.2849 1.5971 1.5981 0.8973 0.9072 1.5956 0.5184 0.6971 0.6974 3.3848 3.3675 2.7943 0.8588 0.8586 1.0023 0.7577 0.7640 0.7898 0.9741 0.9913 1.7906 1.3043 1.2893 1.1288 1.1283 1.1312 1.1094 1.1141 1.1173 1.3412 1.3392 1.3422 1.3291 1.3309 1.3308 1.2748 1.2823 1.2864 1.3639 1.3644 1.3664 5.4621 5.4637 5.4648 5.6412 5.6438 5.6515 6.1248 6.1255 6.1250 6.1468 6.2870 6.2871 6.2889 6.3620 6.3631 6.3658 1.5140 0.4462 5.8455 1.1493 2.4774 2.4234 0.8375 3.7164 3.7853 2.7958 3.1013 2.0423 2.4303 1.1810 1.4942 0.5210 3.3007 2.7050 3.3399 3.4414 5.9854 1.1343 52.5394 54.5360 32.1117 31.8625 2.5508 10.0010 10.8478 0.9811 22.3560 21.5638 0.3247 1.8718 89.6275 90.6043 49.0471 48.6218 1.8443 0.1689 68.7819 70.1562 1.7446 1.6583 150.2217 65.6292 65.3634 31.0007 13.2565 11.1931 1.8042 2.0918 1.8729 0.6994 12.3231 12.9188 15.3866 15.4477 7.3947 1.7441 14.1941 14.1080 31.3211 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