Gaussian 09 GINC-KIMIK2124 CBGUSER 000076611 EM64L-G09RevD.01 10-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 362.1912609999999 0 1 AuxInfo=1/0/N:13,14,9,10,16,18,15,11,12,19,17,2,1,7,8,6,5,4,3/E:(1,2)(3,4)(14,15)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,16.4,17.1/rA:34ClClSSS1P4OOCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3s5;s6;s6;s7;s8;s3s4;s4;s9;s10;s12;s12;s1s15;s16;s2s17s18;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7644.inp" -scrdir="/scratch/" chk=000076611.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000076611 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 35 32 32 32 31 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 5 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 17 19 6 11 11 12 6 7 8 9 10 13 20 21 14 22 23 24 25 15 16 26 27 28 29 30 31 17 32 18 33 19 19 34 1.7287 1.7288 2.1266 1.8116 1.8193 1.7885 1.962 1.6351 1.6351 1.4179 1.4181 1.5139 1.0938 1.0935 1.5137 1.0934 1.0939 1.0933 1.0932 1.392 1.392 1.0935 1.095 1.0949 1.0935 1.0951 1.095 1.3947 1.0879 1.3948 1.087 1.3949 1.3949 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 3 3 3 5 5 7 6 6 7 7 7 13 13 20 8 8 8 14 14 22 3 3 3 4 4 24 4 4 15 9 9 9 26 26 27 10 10 10 29 29 30 12 12 17 12 12 18 1 1 15 16 16 19 2 2 17 3 4 6 6 6 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 12 5 7 8 7 8 8 9 10 13 20 21 20 21 21 14 22 23 22 23 23 4 24 25 24 25 25 15 16 16 26 27 28 27 28 28 29 30 31 30 31 31 17 32 32 18 33 33 15 19 19 19 34 34 17 18 18 105.1999 100.9177 118.6481 106.8575 106.9143 112.3181 112.0009 97.9682 120.3486 120.3432 109.0074 109.6667 109.8697 109.9993 109.5264 108.7608 109.0103 109.9442 109.5562 109.54 109.9516 108.8282 112.2358 109.7572 108.5893 110.794 107.6823 107.628 119.7936 119.7937 120.4128 110.9535 110.623 110.578 108.8395 108.8295 106.9044 110.9493 110.5738 110.6354 108.8115 108.8493 106.9087 119.7984 120.5058 119.6932 119.7925 121.1849 119.0226 117.8385 122.1647 119.9968 119.9957 119.0251 120.9792 122.1891 117.8072 120.0037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 6 6 6 12 12 12 11 11 3 5 8 3 5 7 6 6 6 6 6 6 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 4 4 16 16 4 4 15 15 12 12 32 32 12 12 33 33 1 1 15 15 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 6 11 11 11 11 11 11 12 12 7 7 7 8 8 8 9 9 9 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 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 7 8 4 24 25 3 24 25 15 16 9 9 9 10 10 10 13 20 21 14 22 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 17 32 17 32 18 33 18 33 1 19 1 19 19 34 19 34 2 18 2 18 2 17 2 17 172.2456 44.098 -59.9977 -175.8854 60.448 -56.9579 -63.6124 59.4728 176.9283 -60.0235 119.9972 69.5556 -62.1963 -179.9948 -69.596 61.9584 -179.9992 -179.9981 -59.5171 59.9763 179.9975 -59.9133 59.6403 -179.9787 -59.0767 59.1622 59.7449 -179.3531 -61.1142 -59.7414 61.1606 179.3995 -179.9576 -59.1268 59.1226 59.7041 -179.4651 -61.2157 -59.844 60.9868 179.2361 -179.9859 -0.5709 -0.0068 179.4082 179.9856 -0.05 0.0065 179.9709 -179.9787 0.0024 0.6015 -179.4174 -0.0018 179.9925 -179.967 0.0274 -0.0554 179.9825 179.9644 0.0023 -179.9663 -0.0025 0.0394 -179.9968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 204 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 34 34 34 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= 14196 NPrTT= 66141 LenC2= 11327 LenP2D= 32144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.85D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00264 0.00427 0.00549 0.00601 0.00743 0.01195 0.01360 0.01597 0.01978 0.02105 0.02152 0.02161 0.02166 0.02191 0.02224 0.02524 0.02919 0.03384 0.05395 0.05668 0.05685 0.05715 0.05726 0.05810 0.05852 0.05890 0.06946 0.09016 0.09133 0.11019 0.11287 0.11521 0.12225 0.13259 0.13521 0.13917 0.14358 0.15016 0.15899 0.15976 0.15990 0.15997 0.16013 0.16016 0.16091 0.16175 0.16875 0.18121 0.19112 0.20870 0.21924 0.22333 0.22485 0.22873 0.23588 0.23839 0.24474 0.24614 0.24897 0.25133 0.25234 0.25587 0.26194 0.27079 0.31027 0.31156 0.31321 0.32476 0.34222 0.34245 0.34249 0.34294 0.34383 0.34390 0.34413 0.34426 0.34433 0.34519 0.34548 0.34922 0.35067 0.35143 0.35231 0.37358 0.40466 0.42480 0.42738 0.43005 0.43304 0.44960 0.46486 0.46621 0.46999 0.48957 0.75396 RFO step: Lambda=-3.43307370D-10. 1 2 0.00138531 0.00000079 0.00000043 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 3.42209 3.41853 4.37037 3.59376 3.56210 3.48553 3.89946 3.27932 3.27682 2.82261 2.82796 2.88278 2.09348 2.09103 2.88242 2.09078 2.09030 2.07860 2.07649 2.67041 2.67237 2.08946 2.08395 2.08460 2.08962 2.08386 2.08374 2.66533 2.06627 2.66883 2.06517 2.66859 2.66671 2.06669 1.72281 1.74252 1.98869 1.80293 1.81863 2.08346 2.08618 1.62951 2.04929 2.06850 1.84650 1.90479 1.89978 1.95222 1.95477 1.90400 1.84760 1.89922 1.89653 1.95642 1.95411 1.90760 1.95328 1.89201 1.90377 1.92568 1.84709 1.94234 2.08152 2.09960 2.10170 1.91334 1.93144 1.93612 1.89429 1.89339 1.89433 1.91099 1.93819 1.93281 1.88669 1.89695 1.89714 2.08662 2.10475 2.09181 2.08939 2.09487 2.09891 2.06750 2.11706 2.09861 2.09430 2.10437 2.08451 2.11574 2.07176 2.09568 -3.01851 0.97778 -0.71534 2.46855 0.34081 -1.77677 -1.30406 0.80426 2.90736 -1.60000 1.57026 1.42362 -0.80527 -3.01912 -1.67874 0.56649 2.77829 3.09731 -1.08263 0.99370 -2.91767 -0.81178 1.26379 -3.13692 -1.04809 1.05561 1.07422 -3.12014 -1.01643 -1.06952 1.01931 3.12301 -3.11491 -1.03277 1.07678 1.09998 -3.10107 -0.99151 -1.05113 1.03102 3.14057 -3.12303 0.01616 -0.01014 3.12905 3.12168 -0.02484 0.00909 -3.13743 -3.13260 0.00222 0.01139 -3.13698 -0.00010 3.14070 -3.13675 0.00404 0.00165 3.14134 -3.13298 0.00672 3.13197 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-0.00020 -0.00017 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 3.42209 3.41853 4.37036 3.59375 3.56211 3.48554 3.89947 3.27935 3.27681 2.82261 2.82795 2.88279 2.09347 2.09103 2.88243 2.09078 2.09030 2.07860 2.07649 2.67041 2.67237 2.08946 2.08395 2.08460 2.08962 2.08386 2.08374 2.66533 2.06627 2.66883 2.06517 2.66859 2.66671 2.06669 1.72287 1.74249 1.98869 1.80295 1.81865 2.08343 2.08619 1.62951 2.04928 2.06865 1.84649 1.90478 1.89979 1.95221 1.95477 1.90401 1.84760 1.89922 1.89655 1.95644 1.95408 1.90760 1.95329 1.89200 1.90376 1.92566 1.84711 1.94237 2.08149 2.09963 2.10170 1.91334 1.93144 1.93611 1.89429 1.89339 1.89433 1.91097 1.93820 1.93281 1.88669 1.89696 1.89716 2.08662 2.10475 2.09181 2.08939 2.09487 2.09892 2.06750 2.11706 2.09860 2.09431 2.10437 2.08450 2.11574 2.07177 2.09568 -3.01764 0.97868 -0.71445 2.46790 0.34019 -1.77741 -1.30404 0.80425 2.90738 -1.60046 1.56979 1.42268 -0.80619 -3.02004 -1.68053 0.56472 2.77648 3.09713 -1.08283 0.99352 -2.91733 -0.81143 1.26415 -3.13692 -1.04808 1.05561 1.07423 -3.12012 -1.01642 -1.06952 1.01931 3.12301 -3.11511 -1.03298 1.07659 1.09978 -3.10128 -0.99171 -1.05131 1.03082 3.14039 -3.12303 0.01614 -0.01013 3.12904 3.12170 -0.02481 0.00910 -3.13742 -3.13261 0.00220 0.01138 -3.13700 -0.00011 3.14069 -3.13677 0.00403 0.00165 3.14135 -3.13296 0.00674 3.13197 -0.00777 -0.00883 3.13460 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.004485 0.001386 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.350942e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 5 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 17 19 6 11 11 12 6 7 8 9 10 13 20 21 14 22 23 24 25 15 16 26 27 28 29 30 31 17 32 18 33 19 19 34 1.8109 1.809 2.3127 1.9017 1.885 1.8445 2.0635 1.7353 1.734 1.4937 1.4965 1.5255 1.1078 1.1065 1.5253 1.1064 1.1061 1.0999 1.0988 1.4131 1.4142 1.1057 1.1028 1.1031 1.1058 1.1027 1.1027 1.4104 1.0934 1.4123 1.0928 1.4122 1.4112 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 11 3 3 3 5 5 7 6 6 7 7 7 13 13 20 8 8 8 14 14 22 3 3 3 4 4 24 4 4 15 9 9 9 26 26 27 10 10 10 29 29 30 12 12 17 12 12 18 1 1 15 16 16 19 2 2 17 3 4 6 6 6 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 12 5 7 8 7 8 8 9 10 13 20 21 20 21 21 14 22 23 22 23 23 4 24 25 24 25 25 15 16 16 26 27 28 27 28 28 29 30 31 30 31 31 17 32 32 18 33 33 15 19 19 19 34 34 17 18 18 98.7095 99.839 113.9437 103.3004 104.1996 119.3736 119.5294 93.3642 117.4157 118.5163 105.7964 109.1365 108.8495 111.8538 112.0003 109.091 105.8599 108.8174 108.6632 112.0948 111.9622 109.2976 111.9149 108.4044 109.0782 110.3333 105.8304 111.288 119.2625 120.2984 120.4186 109.6261 110.6634 110.9313 108.5346 108.4833 108.5373 109.4918 111.0502 110.7419 108.0996 108.6874 108.6983 119.5546 120.5935 119.8517 119.7132 120.0274 120.2588 118.4592 121.2984 120.2413 119.9948 120.5717 119.4334 121.2231 118.7029 120.0739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 6 6 6 12 12 12 11 11 3 5 8 3 5 7 6 6 6 6 6 6 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 4 4 16 16 4 4 15 15 12 12 32 32 12 12 33 33 1 1 15 15 16 16 34 3 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 6 11 11 11 11 11 11 12 12 7 7 7 8 8 8 9 9 9 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 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 7 8 4 24 25 3 24 25 15 16 9 9 9 10 10 10 13 20 21 14 22 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 17 32 17 32 18 33 18 33 1 19 1 19 19 34 19 34 2 18 2 18 2 17 2 -172.9477 56.0224 -40.986 141.4376 19.5269 -101.8016 -74.717 46.0808 166.5795 -91.6734 89.9693 81.5672 -46.1385 -172.983 -96.1849 32.4574 159.1843 177.4629 -62.0303 56.935 -167.1701 -46.5118 72.4099 -179.7321 -60.0509 60.4823 61.5482 -178.7706 -58.2374 -61.2792 58.402 178.9352 -178.4714 -59.1736 61.6948 63.0241 -177.678 -56.8096 -60.225 59.0728 179.9412 -178.9362 0.9258 -0.5809 179.2811 178.8589 -1.4232 0.5207 -179.7614 -179.4846 0.1273 0.6524 -179.7358 -0.0055 179.9488 -179.7227 0.2316 0.0944 179.9855 -179.5063 0.3848 179.4484 -0.4454 -0.5063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.1912609999999 AuxInfo=1/0/N:13,14,9,10,16,18,15,11,12,19,17,2,1,7,8,6,5,4,3/E:(1,2)(3,4)(14,15)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,16.4,17.1/rA:34ClClSSS1P4OOCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3s5;s6;s6;s7;s8;s3s4;s4;s9;s10;s12;s12;s1s15;s16;s2s17s18;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.236189 0.000000 6.007929 6.748898 0.000000 5.423186 6.300228 3.014303 0.000000 8.397536 9.144020 3.517535 6.488228 0.000000 7.070230 8.245552 2.126636 4.826042 1.962040 0.000000 8.019178 9.472973 3.035305 5.044214 2.993312 1.635141 0.000000 6.296052 7.983582 3.036380 5.234069 2.987798 1.635125 2.467506 0.000000 9.076496 10.280235 3.565126 5.342607 3.508387 2.650814 1.417862 3.837867 0.000000 5.554474 7.167099 3.566993 5.711319 3.498629 2.650889 3.838027 1.418052 5.154693 0.000000 5.573238 6.889696 1.811567 1.819303 4.953157 3.134411 3.322072 3.498344 3.885722 4.196453 0.000000 3.982758 4.511874 3.371077 1.788490 6.766880 5.278466 5.963440 5.435027 6.507340 5.455450 2.782283 0.000000 9.969950 11.434772 4.848497 6.071594 4.854771 3.945981 2.387515 4.793944 1.513852 6.196354 4.714885 7.442889 0.000000 5.420611 7.546636 4.850316 6.511701 4.845097 3.945998 4.794121 2.387623 6.196343 1.513748 5.063849 6.188590 7.003937 0.000000 2.680558 4.026573 3.927350 2.758674 7.027569 5.479226 6.231190 5.214035 7.027742 5.006872 3.236192 1.391976 7.914682 5.440315 0.000000 4.517731 3.986819 3.926621 2.758735 7.169839 5.965906 6.817419 6.317033 7.233978 6.212814 3.845456 1.392049 8.296876 7.083800 2.416035 0.000000 1.728718 2.739352 4.855040 4.058779 7.657662 6.321264 7.286255 5.935418 8.156201 5.404797 4.505353 2.410862 9.135922 5.724308 1.394681 2.789771 0.000000 4.026541 2.680429 4.854510 4.058894 7.788481 6.747550 7.793609 6.924522 8.334645 6.537806 4.961214 2.410947 9.469046 7.304236 2.789738 1.394790 2.416125 0.000000 2.738931 1.728834 5.257610 4.572308 8.017264 6.907399 8.002882 6.753560 8.750007 6.168357 5.231511 2.783818 9.847643 6.681679 2.415829 2.415914 1.394921 1.394927 0.000000 8.781230 9.768767 3.089481 4.580818 3.892700 2.898391 2.061665 4.226939 1.093753 5.444442 3.372619 5.835279 2.149565 6.578059 6.532127 6.472351 7.696062 7.645472 8.192806 0.000000 9.744026 10.758683 4.046711 6.173037 3.081578 2.904876 2.063943 4.231427 1.093454 5.449901 4.735424 7.215804 2.143350 6.582223 7.766177 7.808641 8.807551 8.845094 9.302389 1.777984 0.000000 6.296531 7.579709 4.048153 6.517094 3.070395 2.905588 4.232614 2.064979 5.450859 1.093394 5.011679 6.209348 6.583404 2.143386 5.848921 6.799089 6.125976 7.038891 6.722741 5.803946 5.531090 0.000000 4.683225 6.105795 3.090553 5.032323 3.884149 2.897742 4.225640 2.060595 5.443165 1.093929 3.747623 4.534612 6.576444 2.149001 4.076297 5.213399 4.390210 5.462402 5.087673 5.517015 5.802573 1.778826 0.000000 4.908938 6.686603 2.411683 2.432600 5.171573 3.269262 3.517949 3.088150 4.392187 3.655143 1.093335 2.964497 5.119730 4.260617 2.914664 4.201499 4.135620 5.124609 5.097710 4.110116 5.258343 4.613633 3.244141 0.000000 6.557322 7.971594 2.395737 2.390229 5.045473 3.217449 2.855274 3.732245 3.193537 4.718818 1.093218 3.744646 3.789552 5.546086 4.240436 4.779250 5.552534 5.974251 6.299695 2.686939 4.167569 5.506189 4.485252 1.764776 0.000000 10.838192 12.141159 5.505015 6.580008 5.501137 4.791686 3.343517 5.799133 2.161367 7.181434 5.418862 8.047221 1.093514 8.057493 8.653724 8.808011 9.899190 10.034438 10.530730 2.497054 2.489762 7.518802 7.511527 5.959288 4.458837 0.000000 10.400271 12.024159 5.500059 6.923222 4.936274 4.216597 2.647853 4.837050 2.158342 6.236241 5.428905 8.198584 1.094983 6.907406 8.536260 9.101453 9.709706 10.210245 10.486648 3.063058 2.494730 6.554915 6.783053 5.666557 4.565831 1.779908 0.000000 9.518987 11.162515 4.851351 5.569595 5.478192 4.216337 2.647823 4.837296 2.157751 6.236426 4.308988 7.031927 1.094949 6.907895 7.448089 8.001707 8.730093 9.207046 9.532214 2.500960 3.058123 6.789459 6.548338 4.636476 3.288725 1.779768 1.759304 0.000000 5.147368 7.177518 5.506631 7.104858 5.490343 4.791669 5.799293 3.343642 7.181402 2.161248 5.812871 6.521749 8.057498 1.093547 5.652062 7.302664 5.667480 7.314656 6.549737 7.512872 7.517779 2.489560 2.496914 5.003665 6.416958 9.098800 7.974691 7.974951 0.000000 4.921167 7.390679 4.853065 6.022641 5.469940 4.216148 4.837062 2.647633 6.236030 2.157743 4.669302 5.765077 6.907380 1.095130 4.913196 6.807167 5.304898 7.095144 6.422036 6.550066 6.788021 3.058245 2.499454 3.722056 5.134590 7.974571 6.870001 6.641457 1.779742 0.000000 6.463547 8.637185 5.502045 7.293188 4.927474 4.217113 4.837954 2.648466 6.236929 2.158405 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3.896724 3.102893 4.483432 2.126607 5.797314 1.106141 4.061446 3.456426 6.885479 2.193657 3.614071 3.201917 3.513080 3.092211 3.251992 6.019488 5.990613 1.804592 0.000000 5.519074 6.654465 2.479382 2.490774 4.936091 2.928103 3.070331 2.494255 4.258152 3.565330 1.099947 2.904276 4.915659 4.142727 3.298466 3.797981 4.386416 4.775473 5.018284 4.228061 5.063149 4.451849 3.522803 0.000000 7.018490 8.122461 2.487988 2.427064 5.644996 3.754103 3.519557 4.023524 4.143306 5.212492 1.098832 3.795704 4.672453 5.935635 4.517241 4.649088 5.793221 5.899341 6.383206 3.715485 5.107251 5.968586 5.093064 1.815196 0.000000 11.016597 11.954565 5.759678 7.766537 5.681516 4.900982 3.383789 5.887303 2.163979 7.277867 5.950218 8.663830 1.105694 8.017727 9.164993 9.189013 10.107003 10.131487 10.555585 2.540509 2.540252 7.351011 7.857887 5.886518 5.423868 0.000000 9.882732 10.969720 5.683112 7.514441 5.239751 4.296183 2.652899 4.843364 2.174988 6.179865 5.664784 8.115975 1.102780 6.685148 8.379694 8.703333 9.180488 9.478598 9.696939 3.107787 2.536325 6.265029 6.932239 5.273947 5.351938 1.792730 0.000000 9.567465 10.834557 4.974142 6.408386 5.712398 4.331835 2.660686 4.943109 2.178624 6.423862 4.651252 7.353491 1.103122 6.996932 7.728834 8.079628 8.745515 9.058853 9.359329 2.538014 3.110621 6.749158 6.960903 4.488567 4.059614 1.792429 1.790672 0.000000 4.056893 4.114093 6.069338 6.476835 5.567499 4.904268 5.817989 3.385833 7.238217 2.162152 5.945983 5.113554 8.011552 1.105781 4.539556 5.145368 3.902988 4.593307 3.930191 7.756230 7.377337 2.550721 2.530544 5.081087 6.875727 9.058394 7.724051 8.087789 0.000000 3.407545 4.624145 5.255903 5.192909 5.659002 4.367542 4.948577 2.653984 6.440123 2.179653 4.652317 4.090026 7.044059 1.102729 3.374512 4.585890 3.198236 4.456660 3.799145 6.903651 6.831604 3.111674 2.545378 3.678206 5.489345 8.135722 6.835265 6.910470 1.787851 0.000000 5.024939 5.784774 5.831138 6.549394 5.114307 4.238340 4.679669 2.670682 6.074486 2.175723 5.588162 5.612066 6.624237 1.102668 5.101564 5.930250 4.905246 5.761816 5.253715 6.767568 6.233936 2.528848 3.107763 4.589084 6.324601 7.677081 6.191507 6.728224 1.794428 1.792070 0.000000 2.890271 4.985938 5.113232 2.947928 7.483269 5.733705 6.165686 4.589660 7.475295 4.726689 3.701730 2.182948 8.001041 4.503808 1.093424 3.446891 2.172599 3.923074 3.436384 7.485631 8.228823 5.824046 4.330050 3.259629 4.383082 9.014301 8.190403 7.452606 4.973409 3.525902 5.253365 0.000000 5.728251 4.955817 3.323874 2.963085 5.758797 4.854584 6.146562 4.818914 7.073463 4.696806 3.679793 2.177352 8.253840 5.643174 3.442369 1.092839 3.917696 2.178141 3.436947 6.684307 7.505208 5.304517 3.704660 4.100203 4.607767 9.044447 8.756147 8.072460 5.925204 5.429470 6.613173 4.348880 0.000000 4.984974 2.887926 5.263313 5.016402 6.436789 5.961150 7.472354 5.469064 8.595504 4.629273 5.632405 3.440095 9.811404 5.265619 3.923263 2.182143 3.432813 1.093643 2.168923 8.447252 8.843293 5.065437 3.538656 5.637291 6.691332 10.693004 10.092943 9.754115 5.054143 5.235738 6.344555 5.016626 2.519221 0.000000 0.3358152 0.1201265 0.1098071 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= 245 245 245 246 246 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 14196 NPrTT= 66141 LenC2= 11533 LenP2D= 32972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.02D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 249 249 249 249 249 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -3032.38275289505 -3032.37284433807 0.009908556978 -3032.79977000208 -0.426925664011 -3032.79188657675 0.007883425330 -3032.85979356763 -0.067906990879 -3032.86739984098 -0.007606273351 -3032.86802691978 -0.000627078803 -3032.86810681706 -0.000079897281 -3032.86810892557 -0.000002108506 -3032.86856596503 -0.000457039463 -3032.86856628228 -0.000000317248 -3032.86856627060 0.000000011685 -3032.86856701782 -0.000000747222 -3032.86856704787 -0.000000030055 -3032.86856705011 -0.000000002239 -3032.86856705019 -0.000000000079 -3032.86856705023 -0.000000000037 -3032.86856705021 0.000000000016 -3032.86856705 18 3.025091194207e+03 -1.184688582900e+04 3.456056221824e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645343. IVT= 237842 IEndB= 237842 NGot= 4160749568 MDV= 3510836646 LenX= 3510836646 LenY= 3510764381 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.39058936e-01 -8.32485269e-01 6.90130665e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 17 16 16 16 15 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010826246 0.032457305 0.018760722 -0.029219000 0.022218886 -0.011524867 -0.029621079 -0.017369834 -0.042531225 0.004461533 -0.029751371 0.007169135 0.013221169 0.009990981 -0.048486014 0.008977899 0.008835128 -0.024047019 0.009353304 0.002835993 0.050481374 0.006694997 0.008149789 0.050219709 0.018342639 -0.024397626 -0.006863935 -0.019049982 0.023887074 -0.006566098 0.011611310 0.007851608 0.027289735 0.001680354 0.003793212 0.000279001 -0.000710707 0.005138765 0.007647356 0.004698881 -0.002075235 0.007848904 0.002250498 0.002297097 0.006619751 -0.002193433 -0.010423876 -0.009390536 0.009457976 -0.014634031 -0.005272301 -0.000583883 -0.007715816 -0.004863288 0.009745413 -0.011620397 -0.000209975 -0.006567359 -0.008220043 -0.004633022 0.003038526 0.001668469 -0.009608769 0.002804781 0.002361809 -0.009591599 -0.009406866 -0.004113447 -0.004232847 -0.001441372 0.003521397 0.003081792 0.001542131 -0.005053941 0.005073943 0.002725897 -0.005522789 -0.002918870 0.004674526 0.003608200 -0.000173547 -0.003028588 -0.002797570 0.005234083 -0.004544693 0.004046666 -0.002922106 -0.003566341 -0.002122908 0.004973538 0.004856370 0.003545759 -0.000145569 0.001051704 0.001772390 0.004095174 0.003409070 -0.003521613 -0.001503906 -0.003839426 0.001359968 -0.003288727 0.050481374 0.014156733 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3032.91746626241 -3032.91767898878 -0.000212726371 -3032.91767832173 0.000000667050 -3032.91768029305 -0.000001971325 -3032.91810068551 -0.000420392456 -3032.91810088512 -0.000000199610 -3032.91810077648 0.000000108645 -3032.91810121902 -0.000000442548 -3032.91810124696 -0.000000027935 -3032.91810124757 -0.000000000608 -3032.91810124765 -0.000000000082 -3032.91810124764 0.000000000007 -3032.91810124773 -0.000000000086 -3032.91810125 13 3.023138797830e+03 -1.185005364946e+04 3.459262509335e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645343. IVT= 237842 IEndB= 237842 NGot= 4160749568 MDV= 3510836646 LenX= 3510836646 LenY= 3510764381 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.15094 0.11803 1.17447 0.81422 0.75076 0.60988 0.84455 0.81020 0.90939 0.11549 0.07979 0.11804 1.17441 0.81418 0.71275 0.90745 0.81605 0.98054 0.81560 0.16607 0.27290 0.17613 1.17444 0.81404 0.74201 0.61241 0.81962 0.82749 0.91941 0.18233 0.07219 0.04524 1.17423 0.81437 0.72785 0.67518 0.90218 0.93676 0.87878 0.17591 0.22794 0.13701 1.17422 0.81436 0.72750 0.67972 0.92964 0.90133 0.88834 0.20510 0.17638 0.15182 1.17440 0.81400 0.75581 0.52728 0.80034 0.85477 0.95543 0.12987 -0.02847 0.22616 1.17443 0.81405 0.75976 0.52555 0.79128 0.88568 0.92387 0.14627 0.11061 0.07239 1.17446 0.81394 0.74392 0.65476 0.85703 0.84971 0.83985 0.17666 0.05815 -0.12710 1.17439 0.81408 0.75569 0.51546 0.80875 0.86723 0.93792 0.16991 0.01056 0.14010 1.17446 0.81395 0.74363 0.67366 0.81849 0.80569 0.92030 0.17474 0.05601 -0.08049 0.51315 0.26553 0.51196 0.25116 0.51127 0.25001 0.51491 0.25231 0.50003 0.15312 0.50644 0.17960 0.50623 0.28165 0.50790 0.25373 0.50860 0.26189 0.50543 0.27921 0.50910 0.25493 0.50827 0.25582 0.50790 0.20615 0.51005 0.21500 0.50924 0.22238 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl S S S P O O C C C C C C C C C C C H H H H H H H H H H H H H H H -0.006225 0.004213 0.059979 0.257784 -0.231688 0.603621 -0.459122 -0.476524 -0.219080 -0.226773 -0.836061 -0.209185 -0.650214 -0.648410 -0.209585 -0.203871 -0.041380 -0.194081 -0.100427 0.221325 0.236875 0.238724 0.232782 0.346844 0.313956 0.212114 0.238371 0.229518 0.215366 0.235974 0.235909 0.285948 0.274942 0.268380 0.00000 4.30028328e-01 -4.25774623e-01 4.44602285e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0930 -1.0822 1.1301 1.9086 -153.3647 -157.1874 -161.3116 -5.7737 11.3602 -2.1986 3.9232 0.1005 -4.0237 -5.7737 11.3602 -2.1986 83.2201 4.4941 44.5817 13.1481 -63.9198 16.9188 -45.2832 -9.9822 12.7741 -2.4339 -8064.6814 -2919.1584 -1864.5046 682.9083 677.9321 813.6149 13.1219 631.4638 32.1833 -1899.5893 -1780.0090 -799.8191 4.2861 222.4134 275.4074 0 -3032.9181012 4.455E-9 2.735E-6 2.9168066,0.0747337,-2.9915403,-4.2925927,8.446061,-1.6346118 C01 [X(C11H15Cl2O2P1S3)] 0.4300283 -0.4257746 0.4446023 @ 0.000000388 0.000005455 -0.000003639 0.000001351 -0.000000095 -0.000004392 -0.000001874 -0.000004589 0.000001592 -0.000000361 0.000001557 0.000005642 0.000000635 -0.000006577 -0.000000043 0.000001301 -0.000000678 -0.000003274 0.000000806 -0.000001323 0.000003240 -0.000003108 0.000000122 -0.000001444 0.000001562 -0.000002556 0.000000315 0.000002611 -0.000001379 -0.000003473 0.000001100 0.000000927 0.000006558 -0.000000809 0.000000944 -0.000003886 -0.000000206 0.000000886 0.000004232 0.000000332 0.000001448 -0.000003625 0.000000600 0.000005662 0.000002515 -0.000000701 -0.000000081 0.000003618 0.000000251 0.000003369 -0.000000968 0.000000365 -0.000003357 0.000001020 -0.000000214 0.000000705 -0.000003725 -0.000001528 -0.000002125 0.000005339 -0.000000919 -0.000004074 0.000000912 0.000000002 -0.000002883 -0.000005310 0.000000566 -0.000001811 -0.000001117 -0.000001160 0.000001666 0.000001699 -0.000001651 0.000002354 0.000005170 -0.000000731 -0.000000630 0.000003692 -0.000000210 0.000000269 0.000000537 -0.000000689 0.000001509 0.000002987 0.000002089 0.000000868 -0.000006809 0.000000024 0.000003548 -0.000004795 0.000001484 0.000000933 -0.000006185 -0.000001045 0.000004664 0.000001024 -0.000000509 -0.000002378 0.000003268 0.000000246 -0.000002351 -0.000000674 362.1912609999999 AuxInfo=1/0/N:16,18,15,11,12,19,17,2,1,3,4;13,14,9,10,7,8,6,5/E:;(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.1;8.1/rA:34ClClS1SS1POOCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s3s4;s4;s9;s10;s12;s12;s1s15;s16;s2s17s18;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000076611 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H15Cl2O2PS3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.1912609999999 0 1 AuxInfo=1/0/N:16,18,15,11,12,19,17,2,1,3,4;13,14,9,10,7,8,6,5/E:;(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.1;8.1/rA:34ClClS1SS1POOCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s3s4;s4;s9;s10;s12;s12;s1s15;s16;s2s17s18;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29695.inp" -scrdir="/scratch/" chk=000076611-Freq.chk nprocshared=8 mem=31GB #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 000076611 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 35 32 32 32 31 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000521 0.000095 0.077306 0.028567 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.921073e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2334.7342947633 268 588 268 97 97 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.1912609999999 AuxInfo=1/0/N:16,18,15,11,12,19,17,2,1,3,4;13,14,9,10,7,8,6,5/E:;(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.1;8.1/rA:34ClClS1SS1POOCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s3s4;s4;s9;s10;s12;s12;s1s15;s16;s2s17s18;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.290649 0.000000 7.135848 7.202633 0.000000 5.575806 6.471777 3.137770 0.000000 8.507048 7.918044 3.671538 6.533533 0.000000 7.175521 7.289405 2.312700 4.823985 2.063507 0.000000 7.880741 8.583900 3.194773 5.301524 3.283647 1.735341 0.000000 5.669076 6.152801 3.212920 4.616981 3.285123 1.734021 2.524164 0.000000 9.339691 9.945281 3.831596 6.214727 3.672643 2.762133 1.493660 3.960470 0.000000 5.058243 4.991231 4.060282 5.214204 3.602524 2.779209 3.936062 1.496490 5.299792 0.000000 6.170250 7.060121 1.901734 1.884981 5.093900 3.208918 3.440452 3.278047 4.345364 4.294788 0.000000 4.096699 4.627440 3.632217 1.844465 6.296212 4.803908 5.689147 4.164490 6.859159 4.226150 2.853670 0.000000 9.935318 10.941766 5.050823 6.950807 5.084818 4.047059 2.408055 4.863900 1.525503 6.278797 5.104426 7.738848 0.000000 4.233426 4.767960 5.297289 5.811291 4.989543 4.043249 4.794389 2.411154 6.241835 1.525310 5.071569 4.684960 6.956324 0.000000 2.775411 4.124665 4.701255 2.819057 6.958139 5.391072 6.122988 4.316463 7.440757 4.219294 3.642413 1.413120 8.160660 4.193629 0.000000 4.635486 4.100162 3.693782 2.834387 5.966755 4.886706 6.119244 4.461148 7.223024 4.204653 3.637624 1.414158 8.308688 4.912962 2.453641 0.000000 1.810889 2.813394 5.600135 4.135804 7.276188 5.974780 6.895483 4.726192 8.285436 4.172110 4.839299 2.439764 9.071832 3.906654 1.410434 2.824865 0.000000 4.126602 2.777760 4.791951 4.149326 6.340666 5.528548 6.895118 4.861308 8.093975 4.160164 4.838993 2.444225 9.207595 4.670429 2.829682 1.412282 2.445977 0.000000 2.816112 1.809009 5.637774 4.662962 6.986398 6.034979 7.248012 4.980517 8.583706 4.138988 5.336801 2.818699 9.556991 4.164133 2.447403 2.445110 1.412159 1.411161 0.000000 9.558843 10.064890 3.361217 5.810686 3.918584 3.001600 2.131474 4.391606 1.107820 5.713550 4.030199 6.654455 2.193759 6.779466 7.411611 6.973579 8.354162 7.972300 8.606511 0.000000 9.880166 10.215360 4.352535 7.022808 3.190020 2.955138 2.126825 4.282790 1.106524 5.440245 5.177765 7.497872 2.194596 6.458799 8.096332 7.696470 8.815468 8.453681 8.979121 1.803752 0.000000 5.987505 5.508215 4.511359 6.127908 3.044078 2.900139 4.156858 2.128779 5.360538 1.106395 5.095764 5.175559 6.423976 2.195502 5.269497 4.954254 5.130223 4.809418 4.895939 5.838962 5.272207 0.000000 4.698525 4.234746 3.746426 4.653035 3.896723 3.102892 4.483432 2.126606 5.797314 1.106141 4.061445 3.456426 6.885478 2.193657 3.614071 3.201917 3.513080 3.092211 3.251992 6.019488 5.990614 1.804592 0.000000 5.519074 6.654465 2.479382 2.490774 4.936091 2.928102 3.070332 2.494255 4.258152 3.565330 1.099947 2.904275 4.915659 4.142727 3.298466 3.797981 4.386417 4.775473 5.018284 4.228062 5.063149 4.451849 3.522803 0.000000 7.018490 8.122461 2.487988 2.427064 5.644996 3.754102 3.519557 4.023524 4.143306 5.212492 1.098832 3.795703 4.672452 5.935635 4.517241 4.649088 5.793222 5.899341 6.383206 3.715485 5.107251 5.968585 5.093063 1.815196 0.000000 11.016597 11.954564 5.759678 7.766537 5.681516 4.900982 3.383788 5.887303 2.163978 7.277866 5.950217 8.663829 1.105693 8.017727 9.164993 9.189012 10.107003 10.131486 10.555584 2.540508 2.540251 7.351010 7.857886 5.886518 5.423868 0.000000 9.882732 10.969720 5.683112 7.514440 5.239751 4.296183 2.652899 4.843364 2.174988 6.179865 5.664784 8.115975 1.102781 6.685149 8.379695 8.703333 9.180488 9.478598 9.696939 3.107788 2.536326 6.265029 6.932238 5.273947 5.351937 1.792730 0.000000 9.567465 10.834557 4.974142 6.408386 5.712398 4.331835 2.660686 4.943109 2.178624 6.423862 4.651251 7.353491 1.103121 6.996932 7.728834 8.079628 8.745515 9.058852 9.359329 2.538014 3.110621 6.749157 6.960903 4.488567 4.059614 1.792429 1.790671 0.000000 4.056893 4.114093 6.069338 6.476835 5.567500 4.904269 5.817990 3.385833 7.238217 2.162153 5.945984 5.113554 8.011553 1.105781 4.539556 5.145368 3.902988 4.593307 3.930191 7.756231 7.377338 2.550722 2.530544 5.081088 6.875728 9.058394 7.724052 8.087790 0.000000 3.407545 4.624145 5.255902 5.192908 5.659001 4.367542 4.948577 2.653984 6.440123 2.179653 4.652316 4.090025 7.044059 1.102730 3.374511 4.585889 3.198236 4.456659 3.799144 6.903652 6.831604 3.111674 2.545377 3.678205 5.489345 8.135722 6.835265 6.910470 1.787851 0.000000 5.024938 5.784774 5.831137 6.549394 5.114307 4.238341 4.679669 2.670682 6.074486 2.175723 5.588161 5.612066 6.624237 1.102668 5.101564 5.930250 4.905246 5.761815 5.253714 6.767569 6.233937 2.528848 3.107763 4.589084 6.324601 7.677081 6.191507 6.728224 1.794429 1.792070 0.000000 2.890271 4.985938 5.113231 2.947927 7.483269 5.733705 6.165686 4.589661 7.475294 4.726689 3.701729 2.182947 8.001041 4.503809 1.093424 3.446891 2.172599 3.923074 3.436383 7.485632 8.228823 5.824046 4.330050 3.259629 4.383082 9.014301 8.190403 7.452606 4.973410 3.525902 5.253365 0.000000 5.728251 4.955817 3.323873 2.963085 5.758797 4.854584 6.146562 4.818914 7.073462 4.696806 3.679793 2.177352 8.253839 5.643174 3.442369 1.092839 3.917696 2.178141 3.436947 6.684307 7.505208 5.304517 3.704660 4.100203 4.607767 9.044446 8.756147 8.072460 5.925204 5.429470 6.613173 4.348880 0.000000 4.984974 2.887926 5.263313 5.016402 6.436788 5.961149 7.472354 5.469064 8.595503 4.629273 5.632404 3.440095 9.811403 5.265619 3.923263 2.182142 3.432813 1.093643 2.168923 8.447252 8.843293 5.065437 3.538657 5.637290 6.691331 10.693003 10.092943 9.754114 5.054143 5.235738 6.344555 5.016625 2.519221 0.000000 C11H15Cl2O2PS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.1912609999999 AuxInfo=1/0/N:16,18,15,11,12,19,17,2,1,3,4;13,14,9,10,7,8,6,5/E:;(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.1;8.1/rA:34ClClS1SS1POOCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s3s4;s4;s9;s10;s12;s12;s1s15;s16;s2s17s18;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3358152 0.1201265 0.1098071 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= 14196 NPrTT= 66141 LenC2= 11533 LenP2D= 32972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.02D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 249 249 249 249 249 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -3032.45569674786 -3032.30217526413 0.153521483723 -3032.71440802434 -0.412232760211 -3032.59939772875 0.115010295593 -3032.89915585638 -0.299758127628 -3032.91144063519 -0.012284778811 -3032.91749255002 -0.006051914830 -3032.91784874832 -0.000356198302 -3032.91787424289 -0.000025494569 -3032.91788269663 -0.000008453743 -3032.91813556284 -0.000252866203 -3032.91813590740 -0.000000344565 -3032.91813591628 -0.000000008877 -3032.91813627269 -0.000000356415 -3032.91813632686 -0.000000054170 -3032.91813632835 -0.000000001487 -3032.91813632874 -0.000000000395 -3032.91813632873 0.000000000012 -3032.91813632881 -0.000000000080 -3032.91813633 19 3.023138503675e+03 -1.185005331712e+04 3.459262382348e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645779. IVT= 238278 IEndB= 238278 NGot= 4160749568 MDV= 3510836210 LenX= 3510836210 LenY= 3510763945 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= 36046 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 4160748956 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659417870. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 5.64D+02 8.00D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 2.22D+02 2.25D+00. 102 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 1.84D+00 2.14D-01. 102 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 1.90D-03 5.97D-03. 82 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 5.66D-07 5.78D-05. 14 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 9.61D-11 8.49D-07. 3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 1.75D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 507 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.958 -14.953 224.897 14.337 15.921 194.077 423.203 -17.592 494.421 55.343 57.349 430.731 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2238.900S 2017-06-10T04:37:41.000+02:00 -100.72660 -100.72627 -88.11150 -88.10948 -88.07348 -76.50037 -18.80809 -18.80561 -9.99883 -9.99828 -9.96983 -9.96796 -9.96638 -9.96524 -9.95014 -9.94813 -9.94342 -9.90107 -9.89759 -9.20549 -9.20514 -7.71229 -7.70955 -7.67398 -7.03163 -7.03129 -7.01751 -7.01713 -7.01677 -7.01644 -6.47093 -5.73580 -5.73295 -5.73096 -5.72840 -5.72091 -5.71884 -5.70039 -5.68681 -5.68627 -4.68771 -4.68695 -4.68622 -0.97025 -0.93813 -0.85250 -0.79787 -0.79430 -0.75585 -0.72512 -0.70838 -0.69709 -0.69189 -0.67796 -0.65354 -0.59491 -0.58864 -0.58027 -0.56297 -0.54599 -0.52391 -0.48082 -0.46479 -0.46158 -0.44686 -0.43713 -0.43350 -0.43058 -0.42451 -0.41385 -0.40289 -0.39288 -0.38414 -0.37498 -0.37283 -0.36389 -0.35539 -0.35190 -0.34546 -0.34169 -0.33504 -0.32504 -0.32041 -0.31496 -0.31207 -0.30233 -0.29806 -0.29769 -0.27919 -0.26007 -0.25615 -0.25558 -0.24176 -0.23650 -0.22847 -0.21961 -0.21617 -0.11336 -0.08235 -0.07513 -0.06200 -0.04539 -0.03810 -0.02786 -0.00895 0.00992 0.01220 0.01482 0.06342 0.07279 0.07542 0.08372 0.09494 0.10431 0.10614 0.10959 0.12158 0.12759 0.13821 0.15122 0.15499 0.15846 0.15967 0.16186 0.16599 0.17024 0.18162 0.18464 0.19279 0.19727 0.21572 0.22800 0.23815 0.23878 0.25330 0.25628 0.26154 0.26707 0.26994 0.27560 0.28127 0.29019 0.30151 0.31012 0.32063 0.32677 0.33324 0.33776 0.34285 0.35201 0.35514 0.36594 0.38355 0.39259 0.39708 0.40479 0.41662 0.42126 0.42255 0.44032 0.45222 0.46396 0.46913 0.48096 0.48983 0.49795 0.50274 0.51280 0.52064 0.53889 0.55554 0.55889 0.57824 0.59812 0.60555 0.61095 0.61844 0.62714 0.63766 0.65190 0.66314 0.67220 0.67948 0.68991 0.70428 0.71324 0.72310 0.74670 0.76607 0.79702 0.80856 0.82469 0.83313 0.84608 0.86886 0.87955 0.88376 0.90228 0.91231 0.91381 0.92473 0.94042 0.95530 0.97342 1.00703 1.01940 1.03810 1.05313 1.06473 1.07497 1.08727 1.08869 1.09741 1.11306 1.13320 1.14273 1.17648 1.18791 1.22354 1.24239 1.26794 1.31739 1.41286 1.54820 1.61717 4.59042 4.63259 4.74454 5.10220 5.11731 5.12316 5.13624 5.14260 5.14937 5.16909 5.19924 5.21719 5.83553 5.84319 5.87513 5.87777 5.90128 5.93700 6.23600 7.27051 7.33377 7.43881 8.72417 8.89829 22.23652 22.46874 22.47505 22.48307 22.51516 22.54427 22.60726 22.60870 22.61839 22.63931 22.74266 41.41834 41.47941 166.60222 191.45780 191.56090 191.68800 217.61616 217.81263 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl S S S P O O C C C C C C C C C C C H H H H H H H H H H H H H H H -0.006245 0.004189 0.059946 0.257788 -0.231706 0.603488 -0.459180 -0.476520 -0.218892 -0.226610 -0.836029 -0.209122 -0.650293 -0.648488 -0.209617 -0.203926 -0.041337 -0.194079 -0.100446 0.221271 0.236862 0.238696 0.232791 0.346831 0.313929 0.212131 0.238396 0.229538 0.215384 0.235998 0.235918 0.285980 0.274962 0.268392 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl S S S P O O C C C C C C C C C C C -0.006245 0.004189 0.059946 0.257788 -0.231706 0.603488 -0.459180 -0.476520 0.239241 0.244877 -0.175268 -0.209122 0.029772 0.038811 0.076363 0.071036 -0.041337 0.074313 -0.100446 0.00000 -4.66471185e-01 4.53872663e-01 3.75394629e-01 2.73958025e+02 -1.49528124e+01 2.24897057e+02 1.43365703e+01 1.59211914e+01 1.94076544e+02 -7.4745 -1.8931 -0.0030 -0.0029 -0.0023 4.3615 11.8586 19.9691 23.6268 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5187 19.8972 23.5783 36.2841 51.0170 54.8382 63.4413 67.3980 73.3682 87.8713 96.3192 125.0819 137.2043 153.1419 174.2757 182.8105 186.0731 202.0648 234.4625 238.6979 242.7873 260.1090 283.0914 291.9683 303.6245 324.2106 341.5242 375.7360 405.7651 427.6668 433.0408 440.1129 526.1267 541.0257 559.4315 611.8686 637.4106 656.9250 666.3625 691.0216 706.7362 764.2122 812.0341 814.2180 821.2394 840.5123 862.6659 887.3415 894.2151 959.0195 995.1856 1012.9746 1024.9024 1080.4373 1101.0811 1106.3746 1117.0888 1134.0149 1136.4327 1143.1619 1151.7155 1231.2092 1241.6900 1256.7846 1258.8459 1345.9351 1354.5597 1358.5003 1364.0062 1394.6883 1397.4906 1399.8964 1436.3180 1456.3775 1457.2906 1475.7924 1477.3250 1488.1211 1489.0494 1558.6085 1566.1276 2982.3014 2991.8494 2997.5301 2998.3781 3047.9029 3052.3020 3057.5267 3093.7670 3093.9470 3111.4450 3113.8020 3150.3566 3165.1118 3172.2887 3185.7299 5.9010 11.8731 9.3762 4.3766 7.8484 4.3397 5.1523 2.0577 1.8028 3.6345 8.1370 6.4297 5.0788 6.6638 6.9681 12.2917 5.7977 6.9035 1.9664 1.9839 1.7672 2.3285 6.8953 5.1306 14.0705 5.1257 6.4002 7.9823 8.8309 7.4598 5.7552 3.1886 9.2880 12.2991 5.2386 8.0354 8.2010 7.4680 6.2671 3.9463 7.9935 8.5781 1.0960 1.0903 1.3271 1.4696 4.5409 3.5066 1.4265 1.3438 7.2535 2.3740 2.8517 2.2427 2.2530 2.2130 3.4524 1.4256 1.4277 1.3771 1.0370 1.1025 1.3033 1.1384 1.1311 3.5640 1.2560 1.2565 6.5080 1.2260 1.2283 1.0879 2.3894 1.0403 1.0398 1.0520 1.0525 1.0778 1.0781 8.1385 7.2146 1.0560 1.0534 1.0370 1.0391 1.1076 1.0550 1.1084 1.0981 1.0977 1.1020 1.1022 1.1120 1.0893 1.0930 1.0974 0.0003 0.0028 0.0031 0.0034 0.0120 0.0077 0.0122 0.0055 0.0057 0.0165 0.0445 0.0593 0.0563 0.0921 0.1247 0.2420 0.1183 0.1661 0.0637 0.0666 0.0614 0.0928 0.3256 0.2577 0.7642 0.3174 0.4398 0.6640 0.8567 0.8039 0.6359 0.3639 1.5148 2.1211 0.9660 1.7725 1.9631 1.8988 1.6396 1.1102 2.3523 2.9517 0.4258 0.4259 0.5273 0.6117 1.9910 1.6267 0.6720 0.7282 4.2326 1.4353 1.7649 1.5425 1.6093 1.5960 2.5383 1.0802 1.0864 1.0603 0.8105 0.9847 1.1839 1.0594 1.0560 3.8040 1.3578 1.3663 7.1340 1.4051 1.4134 1.2561 2.9043 1.3000 1.3010 1.3499 1.3535 1.4062 1.4084 11.6484 10.4260 5.5339 5.5554 5.4896 5.5038 6.0622 5.7912 6.1052 6.1927 6.1912 6.2855 6.2967 6.5024 6.4298 6.4805 6.5617 0.2820 0.0155 0.6663 0.2722 0.9818 0.3412 1.9115 0.6084 2.9902 1.7812 0.2730 7.2586 0.2947 0.7635 2.0264 0.6362 1.1994 1.6513 0.1287 2.7415 0.4616 0.9765 12.4301 3.2089 1.0207 3.9089 1.6564 5.9051 66.0737 3.1083 1.2632 12.1432 13.2661 154.1032 8.8427 4.6063 35.0523 9.1182 64.2717 3.1291 85.4448 25.2483 3.1194 5.1351 45.8233 9.8824 270.5968 34.5599 18.1403 0.3749 48.1010 165.7028 32.4076 3.5011 11.1353 3.4156 41.1628 1.1677 9.0279 0.7913 3.9429 29.6722 2.1340 0.1951 1.1201 12.1797 12.8253 5.8775 9.7330 16.3778 35.2418 7.6126 92.1794 14.7482 15.8232 9.5345 4.2512 2.8893 21.9846 15.9110 2.8655 28.8459 17.9425 25.8748 12.5962 10.3106 8.0884 10.0172 26.7003 16.7037 26.4645 34.1872 1.7844 0.4747 0.5577 0.2451 17 17 16 16 16 15 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.08 0.02 0.08 0.06 0.04 0.10 0.01 -0.04 -0.05 -0.01 0.00 -0.08 -0.16 0.02 0.02 -0.02 -0.01 -0.01 0.08 0.04 0.04 0.02 -0.07 -0.09 0.05 0.03 0.14 0.00 -0.04 -0.19 0.00 -0.02 -0.06 0.01 0.01 -0.03 0.14 0.03 0.19 0.04 -0.14 -0.24 -0.03 0.01 0.00 0.07 0.02 -0.02 -0.02 0.02 0.04 0.08 0.03 0.02 0.04 0.03 0.05 0.00 0.03 0.14 0.02 0.03 0.18 -0.02 -0.01 -0.24 -0.02 0.01 -0.17 0.02 -0.01 -0.06 -0.01 -0.03 -0.06 0.12 0.03 0.26 0.19 0.04 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