Gaussian 09 GINC-KIMIK2023 CBGUSER 000206173 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 256.23499999999984 0 1 AuxInfo=1/0/N:17,18,12,14,15,13,10,16,4,9,11,6,7,5,8,19,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33SOO1CC3C3C3C3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s5;s1s7;s5;s10;s6;s8;s7;s11s13;s11;s12;s14s17;s2s3s16;s4;s4;s9;s9;s10;s12;s13;s14;s15;s16;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25016.inp" -scrdir="/scratch/" chk=000206173.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000206173 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 18 8 9 19 33 19 5 6 20 21 8 10 7 12 9 14 13 22 23 11 24 15 16 17 25 15 26 18 27 28 19 29 30 18 31 32 1.757 1.8152 1.3768 0.9949 1.2076 1.5049 1.5047 1.1136 1.1129 1.4001 1.4059 1.4106 1.4001 1.4888 1.4016 1.4042 1.1114 1.1089 1.398 1.0944 1.4038 1.5052 1.398 1.0893 1.3934 1.0932 1.3977 1.0887 1.0883 1.5013 1.1167 1.1161 1.3975 1.0886 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 19 5 5 5 6 6 20 4 4 8 4 4 7 6 6 9 1 1 5 1 1 1 7 7 22 5 5 11 10 10 15 6 6 17 8 8 15 7 7 18 11 11 13 11 11 11 19 19 29 12 12 18 14 14 17 2 2 3 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 9 33 6 20 21 20 21 21 8 10 10 7 12 12 9 14 14 5 13 13 7 22 23 22 23 23 11 24 24 15 16 16 17 25 25 15 26 26 18 27 27 13 28 28 19 29 30 29 30 30 18 31 31 17 32 32 3 16 16 110.3979 112.9251 111.4431 109.7606 110.4683 110.8135 110.0659 104.0499 123.4538 117.8904 118.6553 119.8424 120.423 119.7318 119.4778 119.6605 120.8609 127.9266 111.5221 120.5512 109.909 105.014 110.6826 112.789 112.016 106.1667 121.0004 119.6393 119.3518 119.7873 120.5203 119.68 120.23 119.9983 119.7698 120.3318 120.5357 119.1324 120.2286 120.0407 119.7292 119.6726 120.5611 119.7658 112.3177 109.3407 111.1127 108.6921 109.7772 105.3349 120.0779 119.8438 120.0777 120.0702 119.8626 120.0666 119.8316 109.4914 130.6556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 9 9 8 8 8 33 33 6 6 20 20 21 21 5 5 20 20 21 21 4 4 10 10 4 4 8 8 4 4 12 12 4 4 7 7 6 6 6 14 14 14 6 6 9 9 1 1 5 5 5 5 24 24 10 10 16 16 10 10 10 15 15 15 6 6 25 25 8 8 26 26 7 7 27 27 11 11 29 29 30 30 12 12 31 31 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 8 8 9 9 9 19 19 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 12 12 12 12 9 9 9 9 9 9 14 14 14 14 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 18 18 18 18 5 13 7 22 23 3 16 8 10 8 10 8 10 7 12 7 12 7 12 1 13 1 13 11 24 11 24 9 14 9 14 17 25 17 25 1 22 23 1 22 23 18 27 18 27 15 26 15 26 15 16 15 16 13 28 13 28 19 29 30 19 29 30 18 31 18 31 11 28 11 28 17 32 17 32 2 3 2 3 2 3 14 32 14 32 -1.8368 178.0158 -55.3383 -176.9163 68.9173 1.5389 -179.9696 59.4491 -120.8222 -63.6943 116.0344 -177.8634 1.8653 -79.2209 100.1685 43.3196 -137.291 157.8611 -22.7495 -0.0088 -179.8495 -179.7356 0.4237 -179.9028 1.162 -0.1607 -179.096 -0.2248 179.4784 -179.6184 0.0847 -179.6911 -0.2055 -0.301 179.1845 73.6706 -169.5208 -49.8085 -106.0289 10.7798 130.492 0.1732 -179.3819 179.8721 0.317 179.7517 -0.4211 -0.3833 179.4438 -0.1458 178.568 178.7925 -2.4937 0.1912 -179.5444 -178.5335 1.7309 48.6011 -72.1449 172.0079 -132.6837 106.5703 -9.2768 0.2599 179.992 -179.2269 0.5052 0.0703 179.8081 -179.7593 -0.0215 -0.2161 -179.9607 179.3404 -0.4042 123.063 -58.662 -115.818 62.457 -1.0882 177.1868 -0.0006 179.7435 -179.732 0.0121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 54396 LenC2= 9544 LenP2D= 30863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.49D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00151 0.00489 0.01145 0.01371 0.01418 0.01481 0.01545 0.01733 0.01876 0.01991 0.02052 0.02060 0.02086 0.02094 0.02096 0.02100 0.02105 0.02116 0.02117 0.02121 0.02122 0.02596 0.04100 0.04894 0.05387 0.06101 0.06547 0.06800 0.07947 0.09576 0.09836 0.10184 0.11313 0.11980 0.13176 0.15692 0.15990 0.15996 0.15998 0.16000 0.16002 0.16017 0.16075 0.16405 0.17790 0.18591 0.21847 0.22001 0.22401 0.22643 0.22969 0.23893 0.24179 0.24709 0.24766 0.25001 0.25226 0.25473 0.26930 0.30777 0.31227 0.31864 0.31994 0.32242 0.32273 0.32301 0.32490 0.32734 0.32853 0.33904 0.34460 0.34513 0.34904 0.34974 0.34985 0.35006 0.35276 0.39063 0.41250 0.41514 0.41630 0.44055 0.44882 0.45233 0.45537 0.45748 0.46003 0.46118 0.47796 0.48704 0.49732 0.97935 RFO step: Lambda=-2.04228211D-08. 1 2 3 0.00124703 0.00000125 0.00000000 0.00000181 0.00000162 0.00000162 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.48069 3.64397 2.64870 1.88279 2.36382 2.88688 2.88337 2.09160 2.08602 2.69021 2.67356 2.69556 2.67294 2.84342 2.67729 2.67763 2.08293 2.08218 2.67451 2.07303 2.67259 2.89140 2.67031 2.07224 2.66462 2.07033 2.66926 2.07240 2.07117 2.87528 2.08874 2.08013 2.67114 2.07045 2.07021 1.88663 1.90747 1.91498 1.91654 1.90940 1.93507 1.91833 1.86893 2.13010 2.08540 2.06633 2.09073 2.10900 2.08054 2.09016 2.08642 2.10602 2.20093 1.98931 2.09141 2.02619 1.77826 1.84910 1.94397 1.95754 1.89645 2.13327 2.07071 2.07915 2.06893 2.10646 2.10779 2.11100 2.08145 2.09068 2.10725 2.08493 2.09101 2.10852 2.08281 2.09183 2.09896 2.09697 2.08717 1.94049 1.92099 1.92850 1.86802 1.90610 1.89831 2.09146 2.09441 2.09730 2.08829 2.09555 2.09934 2.13134 1.94493 2.20678 -0.44848 2.75322 -0.58149 -2.69670 1.60399 0.03060 -3.09484 1.17793 -1.90672 -0.95311 2.24542 -2.99949 0.19904 -1.38705 1.67193 0.73290 -2.49130 2.79579 -0.42841 0.12676 -3.07814 -3.07117 0.00712 3.09794 -0.03252 0.01121 -3.11925 -0.13162 3.04669 3.09123 -0.01364 -3.05870 0.07210 0.00075 3.13156 1.20586 -3.05311 -0.92322 -1.97287 0.05134 2.18123 0.01535 -3.13319 -3.08918 0.04546 3.06567 -0.07905 -0.01996 3.11851 -0.01654 3.12971 3.11387 -0.02307 0.00346 -3.12484 3.14039 0.01209 1.11797 -0.94883 -3.04570 -2.01886 2.19752 0.10066 0.01068 -3.13680 -3.12007 0.01564 0.01459 -3.14022 -3.12387 0.00451 -0.00395 3.13504 -3.13856 0.00043 1.80771 -1.31687 -2.37702 0.78158 -0.32484 2.83377 -0.00906 3.13514 3.13842 -0.00056 -0.00003 0.00001 0.00004 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00007 0.00004 0.00000 0.00001 0.00008 0.00006 -0.00005 0.00000 0.00011 -0.00004 0.00004 0.00002 -0.00001 -0.00002 0.00006 0.00002 -0.00004 0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00009 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-0.00004 -0.00004 -0.00008 0.00091 0.00100 0.00085 0.00096 0.00104 0.00090 -0.00005 -0.00004 -0.00004 -0.00003 -0.00007 -0.00003 -0.00008 -0.00003 0.00004 0.00001 0.00004 0.00001 0.00020 0.00016 0.00017 0.00013 0.00023 0.00019 0.00000 0.00002 -0.00002 0.00001 -0.00009 0.00003 0.00004 0.00002 -0.00003 0.00001 -0.00005 0.00003 -0.00001 -0.00002 0.00000 -0.00007 0.00000 0.00001 0.00002 -0.00004 -0.00004 0.00004 -0.00002 0.00000 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00007 -0.00002 -0.00007 -0.00001 -0.00001 0.00004 0.00004 -0.00004 -0.00001 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00009 -0.00005 0.00000 0.00004 0.00008 0.00002 0.00002 -0.00005 -0.00004 -0.00002 0.00005 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00004 -0.00007 0.00006 0.00005 -0.00004 0.00001 -0.00001 0.00000 0.00000 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0.00000 0.00000 0.00012 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00000 -0.00001 -0.00007 0.00008 -0.00006 0.00006 0.00004 -0.00007 0.00003 0.00007 -0.00007 -0.00001 -0.00007 0.00000 0.00007 0.00019 -0.00006 -0.00012 -0.00024 -0.00005 -0.00002 0.00009 0.00014 0.00008 0.00007 -0.00004 -0.00004 -0.00008 0.00000 0.00007 0.00001 -0.00001 0.00000 0.00008 -0.00005 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00003 -0.00010 0.00008 0.00007 -0.00011 -0.00003 0.00008 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00070 0.00041 -0.00090 -0.00084 -0.00090 -0.00002 -0.00003 -0.00039 -0.00037 -0.00048 -0.00046 -0.00051 -0.00049 -0.00004 -0.00012 0.00001 -0.00007 0.00009 0.00001 -0.00005 0.00026 -0.00007 0.00023 -0.00013 0.00002 -0.00011 0.00003 0.00020 -0.00003 0.00028 0.00006 0.00003 0.00007 -0.00005 -0.00001 0.00041 0.00025 0.00051 0.00064 0.00048 0.00074 -0.00002 -0.00005 -0.00025 -0.00028 0.00009 0.00020 -0.00019 -0.00008 -0.00006 0.00030 -0.00020 0.00015 0.00010 0.00005 -0.00025 -0.00030 0.00221 0.00235 0.00215 0.00258 0.00272 0.00252 0.00001 -0.00003 -0.00003 -0.00007 0.00002 0.00007 -0.00010 -0.00005 -0.00002 0.00004 0.00002 0.00008 0.00033 0.00031 0.00031 0.00029 0.00033 0.00031 0.00002 -0.00004 0.00006 0.00000 3.48053 3.64408 2.64877 1.88281 2.36380 2.88698 2.88338 2.09158 2.08601 2.69029 2.67352 2.69553 2.67297 2.84342 2.67729 2.67766 2.08291 2.08218 2.67450 2.07303 2.67261 2.89132 2.67031 2.07224 2.66459 2.07035 2.66925 2.07240 2.07117 2.87540 2.08872 2.08012 2.67114 2.07045 2.07022 1.88659 1.90744 1.91498 1.91653 1.90933 1.93515 1.91827 1.86899 2.13014 2.08533 2.06635 2.09080 2.10894 2.08053 2.09009 2.08642 2.10609 2.20112 1.98925 2.09129 2.02594 1.77821 1.84908 1.94406 1.95768 1.89653 2.13334 2.07068 2.07912 2.06885 2.10647 2.10786 2.11101 2.08144 2.09068 2.10733 2.08488 2.09097 2.10854 2.08280 2.09183 2.09898 2.09699 2.08714 1.94039 1.92107 1.92857 1.86791 1.90607 1.89839 2.09146 2.09442 2.09729 2.08828 2.09556 2.09935 2.13135 1.94495 2.20676 -0.44778 2.75363 -0.58239 -2.69754 1.60309 0.03058 -3.09487 1.17754 -1.90709 -0.95359 2.24496 -3.00000 0.19855 -1.38708 1.67182 0.73291 -2.49137 2.79588 -0.42840 0.12671 -3.07788 -3.07124 0.00735 3.09781 -0.03250 0.01110 -3.11922 -0.13143 3.04666 3.09151 -0.01359 -3.05868 0.07217 0.00070 3.13155 1.20627 -3.05286 -0.92271 -1.97223 0.05182 2.18197 0.01533 -3.13324 -3.08943 0.04519 3.06575 -0.07885 -0.02015 3.11844 -0.01660 3.13001 3.11366 -0.02292 0.00357 -3.12478 3.14014 0.01179 1.12019 -0.94648 -3.04355 -2.01628 2.20024 0.10317 0.01069 -3.13682 -3.12010 0.01557 0.01461 -3.14015 -3.12396 0.00446 -0.00397 3.13508 -3.13854 0.00051 1.80805 -1.31655 -2.37671 0.78187 -0.32450 2.83408 -0.00904 3.13510 3.13848 -0.00056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.006704 0.001247 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.916289e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 18 8 9 19 33 19 5 6 20 21 8 10 7 12 9 14 13 22 23 11 24 15 16 17 25 15 26 18 27 28 19 29 30 18 31 32 1.8419 1.9283 1.4016 0.9963 1.2509 1.5277 1.5258 1.1068 1.1039 1.4236 1.4148 1.4264 1.4145 1.5047 1.4168 1.4169 1.1022 1.1018 1.4153 1.097 1.4143 1.5301 1.4131 1.0966 1.4101 1.0956 1.4125 1.0967 1.096 1.5215 1.1053 1.1008 1.4135 1.0956 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 19 5 5 5 6 6 20 4 4 8 4 4 7 6 6 9 1 1 5 1 1 1 7 7 22 5 5 11 10 10 15 6 6 17 8 8 15 7 7 18 11 11 13 11 11 11 19 19 29 12 12 18 14 14 17 2 2 3 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 9 33 6 20 21 20 21 21 8 10 10 7 12 12 9 14 14 5 13 13 7 22 23 22 23 23 11 24 24 15 16 16 17 25 25 15 26 26 18 27 27 13 28 28 19 29 30 29 30 30 18 31 31 17 32 32 3 16 16 108.0961 109.2899 109.7202 109.8096 109.4007 110.8714 109.912 107.0818 122.0456 119.4845 118.392 119.7899 120.8369 119.2063 119.7573 119.5429 120.6659 126.1039 113.9791 119.8289 116.092 101.8868 105.9458 111.3811 112.1585 108.6587 122.2272 118.643 119.1267 118.5407 120.6915 120.7673 120.9514 119.2584 119.7873 120.7364 119.4575 119.8058 120.8094 119.3364 119.8529 120.2617 120.1477 119.5862 111.182 110.0647 110.4948 107.0296 109.2116 108.765 119.8321 120.0009 120.1662 119.6502 120.0664 120.2832 122.117 111.4363 126.4394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 9 9 8 8 8 33 33 6 6 20 20 21 21 5 5 20 20 21 21 4 4 10 10 4 4 8 8 4 4 12 12 4 4 7 7 6 6 6 14 14 14 6 6 9 9 1 1 5 5 5 5 24 24 10 10 16 16 10 10 10 15 15 15 6 6 25 25 8 8 26 26 7 7 27 27 11 11 29 29 30 30 12 12 31 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 8 8 9 9 9 19 19 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 12 12 12 12 9 9 9 9 9 9 14 14 14 14 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 18 18 18 5 13 7 22 23 3 16 8 10 8 10 8 10 7 12 7 12 7 12 1 13 1 13 11 24 11 24 9 14 9 14 17 25 17 25 1 22 23 1 22 23 18 27 18 27 15 26 15 26 15 16 15 16 13 28 13 28 19 29 30 19 29 30 18 31 18 31 11 28 11 28 17 32 17 32 2 3 2 3 2 3 14 32 14 -25.6958 157.7478 -33.317 -154.5096 91.9018 1.7531 -177.3211 67.4904 -109.2472 -54.6091 128.6532 -171.8583 11.404 -79.4719 95.7948 41.9922 -142.741 160.1869 -24.5463 7.263 -176.3642 -175.9651 0.4077 177.4989 -1.8631 0.6421 -178.7199 -7.5414 174.5624 177.1145 -0.7817 -175.2507 4.1312 0.0432 179.4252 69.0907 -174.9306 -52.8968 -113.0371 2.9416 124.9753 0.8797 -179.5185 -176.997 2.6049 175.6497 -4.5294 -1.1434 178.6776 -0.9477 179.3193 178.4114 -1.3217 0.1985 -179.0401 179.9313 0.6928 64.0552 -54.3641 -174.5057 -115.6719 125.9088 5.7672 0.6119 -179.7252 -178.7668 0.8961 0.8359 -179.9213 -178.9844 0.2584 -0.2264 179.6245 -179.8262 0.0247 103.5743 -75.451 -136.1934 44.7813 -18.6117 162.363 -0.5194 179.6301 179.8183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.23499999999984 AuxInfo=1/0/N:17,18,12,14,15,13,10,16,4,9,11,6,7,5,8,19,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33SOO1CC3C3C3C3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s5;s1s7;s5;s10;s6;s8;s7;s11s13;s11;s12;s14s17;s2s3s16;s4;s4;s9;s9;s10;s12;s13;s14;s15;s16;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.713898 0.000000 7.015166 2.237884 0.000000 3.312200 6.464326 4.920342 0.000000 2.841023 5.465003 4.325873 1.504873 0.000000 3.329867 7.118603 5.688527 1.504735 2.486870 0.000000 2.711446 8.155188 6.929514 2.523160 3.227678 1.410567 0.000000 1.756992 6.026952 5.333863 2.558903 1.400115 3.107050 3.265117 0.000000 1.815215 8.617073 7.502854 2.891969 3.304907 2.504576 1.488768 2.933466 0.000000 4.100169 4.194227 3.042255 2.494087 1.405877 3.556302 4.521236 2.413430 4.710518 0.000000 4.542197 3.465235 3.103099 3.794883 2.440413 4.741050 5.532410 2.797504 5.575054 1.398040 0.000000 4.568864 7.016792 5.519238 2.521566 3.414061 1.400128 2.430843 4.187035 3.789594 4.114040 5.284703 0.000000 2.620843 5.541581 5.369103 3.839138 2.435284 4.413750 4.561915 1.404153 4.181035 2.788150 2.418491 5.341498 0.000000 3.671500 8.981857 7.845168 3.808593 4.480051 2.431226 1.401588 4.421511 2.514277 5.692820 6.639576 2.798540 5.585446 0.000000 3.952897 4.315240 4.414796 4.323217 2.819550 5.090314 5.548364 2.426830 5.357832 2.423873 1.403813 5.810352 1.393438 6.592293 0.000000 6.045001 2.351343 2.464710 5.012068 3.819662 5.996228 6.921911 4.302462 7.047011 2.521418 1.505215 6.338878 3.794884 7.995961 2.515736 0.000000 5.192780 7.968121 6.637909 3.806714 4.615899 2.426081 2.803614 5.138587 4.292323 5.376532 6.436172 1.398032 6.237587 2.421622 6.814780 7.499454 0.000000 4.824120 8.898905 7.719121 4.308081 5.050615 2.803372 2.427070 5.235733 3.795964 6.052995 7.035051 2.421976 6.343372 1.397731 7.161282 8.252499 1.397528 0.000000 6.813039 1.376780 1.207647 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5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74101 1.22739 0.97740 1.00712 1.07540 0.82950 1.78962 1.80244 1.80577 0.21178 0.21037 0.20964 0.59453 0.75078 0.79626 0.27112 0.71272 0.76034 1.13233 0.85942 0.95346 0.87051 1.19253 1.09245 1.17747 0.42763 0.30426 0.40335 1.13245 0.85924 0.97348 0.82954 1.10371 1.18165 1.12943 0.34893 0.29659 0.35787 1.17417 0.81410 0.71398 0.77959 0.89369 0.92505 0.89510 0.14203 0.26796 0.16578 1.17432 0.81384 0.75393 0.32317 0.91441 0.85852 0.83687 -0.15828 -0.17317 -0.02378 1.17436 0.81385 0.75577 0.38097 0.85454 0.92204 0.82500 -0.06142 -0.11994 0.03944 1.17434 0.81388 0.75458 0.34939 0.87919 0.88679 0.84411 0.00941 -0.15821 0.04610 1.17431 0.81379 0.73926 0.72492 0.87157 0.88679 0.87170 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0.23559 0.51584 0.23571 0.52019 0.24023 0.51946 0.23798 0.50075 0.25162 0.50373 0.24369 0.51938 0.24956 0.51950 0.24913 0.47232 0.15427 0.1080 -0.2899 0.1566 0.3468 -101.5311 -114.4212 -117.1881 -1.6527 -1.0939 4.2370 9.5157 -3.3744 -6.1413 -1.6527 -1.0939 4.2370 50.5506 -85.0104 -15.2736 26.2684 -16.7405 -31.2559 9.9267 -14.1264 -34.2452 -0.1400 -5323.0311 -1989.7384 -536.9770 -61.9841 0.6962 117.1932 76.4094 -136.6129 44.5965 -1089.3569 -1013.9714 -417.7614 119.9008 -112.7739 54.7509 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 0 256.23499999999984 AuxInfo=1/0/N:17,18,12,14,15,13,10,16,4,9,11,6,7,5,8,19,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33SOO1CC3C3C3C3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s5;s1s7;s5;s10;s6;s8;s7;s11s13;s11;s12;s14s17;s2s3s16;s4;s4;s9;s9;s10;s12;s13;s14;s15;s16;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.582883 0.000000 7.279548 2.322395 0.000000 3.329783 6.515406 5.246138 0.000000 2.917091 5.413300 4.567149 1.527673 0.000000 3.517103 6.877860 5.718783 1.525816 2.496989 0.000000 2.921408 7.751248 6.894330 2.554496 3.242274 1.426431 0.000000 1.841903 5.831737 5.510600 2.582300 1.423597 3.165466 3.307078 0.000000 1.928306 8.403776 7.690314 2.936451 3.411687 2.535605 1.504674 3.052441 0.000000 4.193081 4.226598 3.292689 2.542239 1.414788 3.499629 4.471599 2.437961 4.811333 0.000000 4.679235 3.361856 3.203812 3.862360 2.477956 4.698920 5.482760 2.847018 5.706727 1.415288 0.000000 4.817238 6.658027 5.335528 2.557615 3.398295 1.414461 2.450394 4.240179 3.827707 3.971538 5.137229 0.000000 2.742561 5.223804 5.447937 3.873281 2.457857 4.434180 4.557295 1.416941 4.304508 2.801189 2.449159 5.327423 0.000000 3.948892 8.328877 7.591446 3.851528 4.466351 2.456589 1.416760 4.440870 2.538855 5.567594 6.482936 2.815243 5.518309 0.000000 4.086404 4.011825 4.446849 4.372079 2.845915 5.068165 5.504002 2.457284 5.484045 2.432256 1.414273 5.711417 1.410054 6.447981 0.000000 6.207958 2.416287 2.478047 5.098049 3.875511 5.934466 6.856687 4.377038 7.192731 2.560217 1.530061 6.129392 3.855925 7.791805 2.560308 0.000000 5.505759 7.340752 6.226799 3.859447 4.590185 2.460364 2.837445 5.182131 4.341193 5.186152 6.206314 1.413066 6.180181 2.443075 6.638294 7.173800 0.000000 5.146578 8.148807 7.306374 4.366719 5.028020 2.843760 2.460152 5.264609 3.838923 5.875877 6.807387 2.445807 6.261491 1.412510 6.966203 7.940121 1.413504 0.000000 6.945981 1.401632 1.250877 5.457071 4.454733 6.006553 7.028204 5.128149 7.657416 3.136179 2.517647 5.846510 4.763009 7.767180 3.583564 1.521534 6.733337 7.643627 0.000000 3.112756 7.453098 6.219636 1.106828 2.169080 2.180949 2.758568 2.854925 2.625002 3.310371 4.543896 3.397206 4.212138 4.147149 4.893269 5.829841 4.597865 4.898846 6.371735 0.000000 4.407718 6.421479 4.815426 1.103874 2.161631 2.166547 3.441171 3.471098 3.971702 2.607404 4.021383 2.675668 4.618666 4.613866 4.837499 5.000490 4.080454 4.874094 5.233001 1.778027 0.000000 2.410164 9.236589 8.659948 4.030369 4.439886 3.457537 2.165240 3.882898 1.102240 5.828489 6.626517 4.612456 4.977213 2.636755 6.252104 8.129851 4.851951 4.045046 8.585124 3.692794 5.053863 0.000000 2.469787 8.905637 7.984886 2.861331 3.615858 2.820957 2.174566 3.488318 1.101844 5.006081 6.023436 4.155590 4.819559 3.307077 5.932050 7.475682 4.843293 4.505551 8.022275 2.173677 3.769196 1.790559 0.000000 5.078967 4.283968 2.769485 2.717695 2.166326 3.679828 4.886132 3.428957 5.403243 1.097002 2.172064 3.870612 3.897987 5.943732 3.425279 2.753635 5.152852 6.062847 3.003962 3.550754 2.320116 6.464666 5.482500 0.000000 5.514814 6.219315 4.613492 2.756484 3.537890 2.172408 3.442580 4.638817 4.705317 3.749620 4.947026 1.096581 5.634619 3.911739 5.769165 5.718741 2.176882 3.438537 5.304968 3.693890 2.440218 5.581088 4.904635 3.360057 0.000000 2.802599 5.930557 6.423650 4.754164 3.447721 5.173954 5.026787 2.175967 4.578214 3.896647 3.439884 6.122250 1.095572 5.863934 2.173538 4.732290 6.836214 6.719086 5.651550 4.968290 5.593050 5.039811 5.174996 4.993325 6.545606 0.000000 4.109863 9.131799 8.559326 4.726324 5.242780 3.447967 2.175390 4.966060 2.742891 6.418210 7.237277 3.911904 5.959349 1.096666 7.022759 8.601382 3.437107 2.177159 8.647536 4.865501 5.573754 2.376702 3.569681 6.893610 5.008388 6.118158 0.000000 4.908942 3.921538 4.873982 5.467850 3.941850 6.120530 6.492667 3.445418 6.435058 3.431457 2.181374 6.710085 2.171535 7.356252 1.096014 2.771861 7.561718 7.854682 3.812116 5.972471 5.912995 7.124158 6.925400 4.338155 6.752943 2.495764 7.867921 0.000000 6.667210 3.219789 2.705319 5.240477 4.180893 6.268554 7.297001 4.863009 7.580689 2.830609 2.173303 6.486721 4.509504 8.336032 3.311490 1.105315 7.648416 8.498876 2.126465 5.878591 4.967404 8.577478 7.710835 2.740847 5.963806 5.427833 9.188129 3.588266 0.000000 6.643605 2.439872 3.314598 5.994342 4.650897 6.803508 7.600838 4.876947 7.835975 3.464215 2.175345 7.056568 4.054158 8.502214 2.647748 1.100758 8.033168 8.704985 2.151505 6.669025 6.001465 8.707758 8.175414 3.815008 6.719396 4.738359 9.235820 2.401098 1.793369 0.000000 6.560452 7.470726 6.299248 4.733934 5.425947 3.449791 3.933062 6.108253 5.436647 5.818202 6.788627 2.178396 7.017422 3.438101 7.328149 7.581421 1.095634 2.180565 6.933326 5.535513 4.772557 5.927875 5.914637 5.644887 2.505704 7.704235 4.345173 8.204054 8.050297 8.452636 0.000000 6.018016 8.836577 8.104559 5.461889 6.076879 3.939266 3.450631 6.231632 4.715463 6.886550 7.745889 3.440898 7.143631 2.178498 7.850443 8.836544 2.181716 1.095511 8.447519 5.976819 5.951738 4.727823 5.417940 7.072920 4.346384 7.517547 2.507260 8.679346 9.446776 9.563018 2.516510 0.000000 8.166596 0.996328 2.398947 6.911866 5.954615 7.115041 8.019516 6.456355 8.820138 4.811033 4.146979 6.699019 5.962508 8.468849 4.846954 3.283386 7.250552 8.123471 1.969745 7.915238 6.757089 9.637149 9.352192 4.735528 6.206793 6.676059 9.297826 4.822320 3.995141 3.423107 7.235740 8.731594 0.000000 0.5202914 0.2267781 0.1777833 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= 218 218 219 220 220 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 10731 NPrTT= 54396 LenC2= 9567 LenP2D= 30868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.35D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 218 218 218 218 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1165.15950081861 -1165.20250898224 -0.043008163629 -1165.43029852874 -0.227789546500 -1164.50512575677 0.925172771973 -1165.41672041379 -0.911594657016 -1165.52549929015 -0.108778876365 -1165.52603377599 -0.000534485844 -1165.52620929555 -0.000175519560 -1165.52625807400 -0.000048778451 -1165.52626233114 -0.000004257139 -1165.52640613343 -0.000143802284 -1165.52640638292 -0.000000249494 -1165.52640635132 0.000000031601 -1165.52640666706 -0.000000315740 -1165.52640668442 -0.000000017356 -1165.52640668581 -0.000000001392 -1165.52640668597 -0.000000000161 -1165.52640668600 -0.000000000030 -1165.52640668599 0.000000000005 -1165.52640669 19 1.161683193349e+03 -5.661846748981e+03 1.870901133183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.24970798e-02 -1.14063784e-01 6.16101135e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011232184 0.042531253 -0.021759071 0.020322273 0.001177573 -0.023934321 -0.039341337 -0.041772258 0.041227616 -0.004130628 -0.002284224 0.018046222 0.007868358 -0.008405462 0.009717822 0.000878719 -0.001108694 0.007908386 -0.009173731 -0.001766874 0.001284322 0.008742551 -0.003896197 0.000588213 -0.018980812 -0.003719349 0.020051024 -0.002601159 -0.001431455 0.001678345 0.007752034 -0.000220935 -0.000829046 0.003134788 -0.003888938 0.000668799 0.006364467 0.005062340 -0.005963402 -0.003627231 0.002363049 -0.002632079 0.002052428 0.001105124 -0.001427091 0.014443460 0.014557109 0.004367156 0.000813072 -0.010935803 -0.002742066 -0.007960211 -0.002862772 -0.007349528 0.032466223 0.028499974 -0.025529429 0.000335748 -0.001132802 -0.002732052 0.000284639 0.003210909 -0.005872645 0.005671721 -0.003226398 -0.001501013 0.000432412 0.000818006 -0.003475648 -0.000899535 0.000000887 0.000726807 0.003324127 -0.002161587 0.002540688 -0.002106238 0.001423721 -0.000625174 -0.003428161 0.003787810 -0.001307010 0.004218623 0.001667672 -0.002237373 -0.001765998 -0.004427905 -0.002454589 -0.006600702 -0.006336358 0.004293608 -0.000463136 -0.004776432 -0.001249181 -0.003656192 -0.001931552 -0.002947435 -0.003138389 0.000080569 0.003469144 0.042531253 0.011817977 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1165.54459777000 -1165.54464553021 -0.000047760208 -1165.54464517917 0.000000351038 -1165.54464625406 -0.000001074894 -1165.54464638928 -0.000000135211 -1165.54464642724 -0.000000037969 -1165.54464642863 -0.000000001382 -1165.54464642907 -0.000000000448 -1165.54464642908 -0.000000000010 -1165.54464642906 0.000000000024 -1165.54464643 10 1.160610863392e+03 -5.625592220985e+03 1.853396220880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.086066 -18.816062 -18.771369 -10.043840 -9.939598 -9.937129 -9.924692 -9.923481 -9.923005 -9.921959 -9.920051 -9.911150 -9.910080 -9.909729 -9.909405 -9.909052 -9.908532 -9.906729 -9.905681 -7.686889 -5.710454 -5.705120 -5.696016 -1.021133 -0.940986 -0.800574 -0.784215 -0.742011 -0.720594 -0.715207 -0.680524 -0.676587 -0.650403 -0.616962 -0.596579 -0.562405 -0.549472 -0.547538 -0.519874 -0.511196 -0.455940 -0.455505 -0.445707 -0.436038 -0.421422 -0.418411 -0.411221 -0.405097 -0.393905 -0.385088 -0.377624 -0.373722 -0.370513 -0.361584 -0.352336 -0.344555 -0.338218 -0.332561 -0.325687 -0.317809 -0.305592 -0.301794 -0.299552 -0.280552 -0.279642 -0.249828 -0.235558 -0.228878 -0.224205 -0.216508 -0.182062 -0.060814 -0.051509 -0.046845 -0.036528 -0.031943 0.015076 0.020665 0.034570 0.081862 0.085472 0.091842 0.098467 0.106784 0.112654 0.118018 0.124580 0.129963 0.132631 0.139194 0.143514 0.149593 0.158280 0.162834 0.170396 0.174364 0.176627 0.186737 0.191355 0.201252 0.222694 0.223330 0.230884 0.233878 0.243563 0.250697 0.259380 0.265573 0.273878 0.277751 0.296129 0.304507 0.308998 0.320880 0.324957 0.330550 0.337061 0.342043 0.347188 0.352905 0.357974 0.359039 0.365405 0.370521 0.375975 0.380072 0.381414 0.385452 0.393566 0.403602 0.405561 0.410821 0.417905 0.425194 0.425750 0.437182 0.445486 0.454183 0.461007 0.473116 0.480423 0.486038 0.490179 0.513219 0.518795 0.539292 0.545918 0.555230 0.575604 0.590546 0.598073 0.603054 0.612268 0.617525 0.629724 0.635287 0.651557 0.657101 0.665448 0.679471 0.699056 0.705814 0.731546 0.745876 0.768534 0.784515 0.801319 0.808249 0.822537 0.840589 0.846321 0.864232 0.884800 0.908551 0.926843 0.939417 0.951871 0.955347 0.977878 0.985705 0.996002 1.015407 1.025404 1.048673 1.069190 1.076592 1.116384 1.118084 1.139887 1.147221 1.167990 1.188216 1.202253 1.222921 1.247687 1.297029 1.302957 1.335325 1.415751 1.452443 1.473836 1.582909 1.658548 5.143462 5.166896 5.286124 7.498075 22.268954 22.354330 22.425391 22.529831 22.555145 22.575777 22.584453 22.614744 22.636955 22.661798 22.666614 22.684755 22.703520 22.713987 22.782350 22.805982 41.440923 41.513378 191.757246 121.096082 29.116253 29.117244 15.957947 15.954945 15.956274 15.954945 15.954896 15.955635 15.954825 15.954711 15.955424 15.954812 15.954459 15.954958 15.955781 15.956129 15.954697 15.953355 18.393114 17.452375 17.461284 17.473368 2.513388 2.857523 1.477914 1.492204 1.587819 1.591490 1.520995 1.722609 1.674074 1.679111 1.560734 1.848673 1.854411 1.430783 1.460266 1.497132 1.529497 1.069504 1.443834 1.216096 1.292311 1.352450 1.996264 1.571597 1.358443 1.477561 1.224617 1.181467 1.313828 1.322083 1.328897 1.481322 1.923621 1.548404 1.311145 1.282789 1.303320 1.463870 1.369632 1.413788 2.339776 1.806958 1.557117 2.170280 1.212875 1.244812 1.284701 1.749932 2.123014 1.631822 1.403596 1.707077 1.467959 1.941730 2.159473 1.550613 1.469663 1.461967 1.288574 1.230218 1.660296 1.445079 1.262545 1.543738 1.248524 1.219478 1.157977 1.157731 1.160791 1.288919 1.511314 1.231479 1.423859 1.287904 1.525153 1.378603 1.377369 1.408203 1.181618 1.072603 1.303639 1.331421 1.262928 1.169263 1.281973 1.282397 1.456429 1.365912 1.635992 1.305468 1.903511 2.028607 1.649117 1.613501 2.093910 1.827740 1.688131 2.187345 1.798837 1.707506 1.932724 1.721278 1.634806 1.821308 1.932567 1.897908 2.112379 1.646893 1.909259 1.783845 1.905837 1.774576 1.942640 1.999263 2.264903 1.847110 2.549823 2.110108 2.253381 2.896114 2.057522 1.942637 1.916819 2.117706 2.077380 2.209848 2.673745 2.390667 2.230988 2.445402 3.146875 3.168951 2.661261 2.272943 2.181875 2.343660 2.250947 2.338957 2.197733 2.239669 2.464708 2.655938 2.496555 2.632854 2.644655 2.564870 2.577619 2.652468 2.745218 2.892454 2.783020 2.888426 2.900697 2.989556 2.638337 2.958931 2.992027 3.018066 3.060842 2.901466 2.985986 3.055087 2.814152 2.745963 2.773035 2.982715 2.852410 2.863663 2.698735 2.750992 2.813119 2.764116 2.809613 2.697337 2.784651 2.825746 3.026240 2.939300 4.791351 5.098436 13.842335 13.875680 13.872776 29.790941 57.412163 57.407142 57.400048 57.411988 57.410690 57.406225 57.408275 57.396498 57.393058 57.409370 57.388917 57.389542 57.389691 57.397900 57.383639 57.387818 105.854878 105.844230 495.310112 1.160610863392D+03 PT4189.600S 2017-11-15T04:11:55.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.226811 -0.413399 -0.212887 -0.771446 0.680176 0.415386 0.400420 -0.430133 -0.927039 -0.581720 0.497925 -0.419201 -0.248158 -0.421592 -0.483265 -0.641625 -0.241936 -0.237162 0.203305 0.224587 0.243712 0.282613 0.272058 0.270629 0.245292 0.248444 0.239575 0.242560 0.247636 0.252579 0.231063 0.231376 0.373417 0.00000 -9.93713 -9.92469 -9.92348 -9.92300 -9.92196 -9.92005 -9.91115 -9.91008 -9.90973 -9.90940 -9.90905 -9.90853 -9.90673 -9.90568 -7.68689 -5.71045 -5.70512 -5.69602 -1.02113 -0.94099 -0.80057 -0.78421 -0.74201 -0.72059 -0.71521 -0.68052 -0.67659 -0.65040 -0.61696 -0.59658 -0.56240 -0.54947 -0.54754 -0.51987 -0.51120 -0.45594 -0.45551 -0.44571 -0.43604 -0.42142 -0.41841 -0.41122 -0.40510 -0.39390 -0.38509 -0.37762 -0.37372 -0.37051 -0.36158 -0.35234 -0.34455 -0.33822 -0.33256 -0.32569 -0.31781 -0.30559 -0.30179 -0.29955 -0.28055 -0.27964 -0.24983 -0.23556 -0.22888 -0.22421 -0.21651 -0.18206 -0.06081 -0.05151 -0.04685 -0.03653 -0.03194 0.01508 0.02067 0.03457 0.08186 0.08547 0.09184 0.09847 0.10678 0.11265 0.11802 0.12458 0.12996 0.13263 0.13919 0.14351 0.14959 0.15828 0.16283 0.17040 0.17436 0.17663 0.18674 0.19135 0.20125 0.22269 0.22333 0.23088 0.23388 0.24356 0.25070 0.25938 0.26557 0.27388 0.27775 0.29613 0.30451 0.30900 0.32088 0.32496 0.33055 0.33706 0.34204 0.34719 0.35290 0.35797 0.35904 0.36540 0.37052 0.37597 0.38007 0.38141 0.38545 0.39357 0.40360 0.40556 0.41082 0.41790 0.42519 0.42575 0.43718 0.44549 0.45418 0.46101 0.47312 0.48042 0.48604 0.49018 0.51322 0.51879 0.53929 0.54592 0.55523 0.57560 0.59055 0.59807 0.60305 0.61227 0.61753 0.62972 0.63529 0.65156 0.65710 0.66545 0.67947 0.69906 0.70581 0.73155 0.74588 0.76853 0.78452 0.80132 0.80825 0.82254 0.84059 0.84632 0.86423 0.88480 0.90855 0.92684 0.93942 0.95187 0.95535 0.97788 0.98570 0.99600 1.01541 1.02540 1.04867 1.06919 1.07659 1.11638 1.11808 1.13989 1.14722 1.16799 1.18822 1.20225 1.22292 1.24769 1.29703 1.30296 1.33532 1.41575 1.45244 1.47384 1.58291 1.65855 5.14346 5.16690 5.28612 7.49808 22.26895 22.35433 22.42539 22.52983 22.55515 22.57578 22.58445 22.61474 22.63696 22.66180 22.66661 22.68475 22.70352 22.71399 22.78235 22.80598 41.44092 41.51338 191.75725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 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0.47334 0.15029 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 S O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.164992 -0.405917 -0.238545 -0.751650 0.618785 0.374601 0.419302 -0.391497 -0.891488 -0.556506 0.469604 -0.390616 -0.230823 -0.414503 -0.442610 -0.625443 -0.238586 -0.233962 0.214551 0.235052 0.234127 0.275561 0.272056 0.255701 0.236734 0.247174 0.234167 0.238271 0.245807 0.241811 0.228342 0.229138 0.376369 0.00000 -9.18132910e-02 -2.18416215e-01 -1.55598857e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2334 -0.5552 -0.3955 0.7205 -103.7982 -118.4916 -114.6943 0.6873 -0.8662 4.1128 8.5299 -6.1636 -2.3663 0.6873 -0.8662 4.1128 44.1863 -92.3326 -27.1008 13.2401 -8.2082 -39.3426 10.5092 -27.7229 -45.0775 5.3688 -5046.6343 -2259.1536 -612.3355 58.0596 67.8907 231.5428 11.6592 -49.1356 -16.5766 -1154.6716 -933.3028 -449.6874 103.5876 -97.3126 41.5174 0 -1165.5446464 5.285E-9 1.542E-5 6.3417361,-4.5824659,-1.7592702,0.5109992,-0.6439768,3.0577808 C01 [X(C16H14O2S1)] -0.0918133 -0.2184162 -0.1555989 @ 0.000030397 -0.000018830 -0.000010236 0.000024261 0.000003036 -0.000024921 -0.000002252 0.000009750 0.000001713 -0.000022718 -0.000014555 0.000013935 0.000036430 -0.000010553 -0.000001520 -0.000012349 0.000027341 0.000000616 0.000011930 -0.000025032 0.000003095 -0.000048484 0.000053888 -0.000013282 -0.000018298 0.000015708 -0.000009948 -0.000018200 0.000027613 0.000008381 0.000029444 -0.000019003 0.000021806 0.000003181 -0.000007412 0.000000756 0.000008775 -0.000024394 -0.000005960 0.000002400 -0.000006943 -0.000004879 -0.000013333 -0.000006472 -0.000019805 -0.000013243 0.000049441 0.000005668 -0.000000327 -0.000004543 0.000008252 -0.000000657 -0.000005220 0.000004460 -0.000013748 -0.000024335 0.000035722 0.000002230 0.000009621 -0.000006056 0.000003214 0.000005169 -0.000009316 0.000007099 -0.000006404 -0.000010946 0.000005104 0.000004355 -0.000003554 0.000000843 0.000005270 0.000000572 0.000000372 0.000004162 0.000008330 -0.000000387 0.000001097 -0.000011481 -0.000000856 -0.000006797 -0.000003656 -0.000001781 0.000001510 -0.000004319 0.000000620 -0.000011960 0.000000142 -0.000003165 -0.000000714 0.000006108 0.000001746 -0.000003329 0.000007714 0.000001342 -0.000007139 0.000001468 0.000000410 -0.000014327 0.000011143 256.23499999999984 AuxInfo=1/0/N:17,18,12,14,15,13,10,16,4,9,11,6,7,5,8,19,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33SOO1CC3C3C3C3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s5;s1s7;s5;s10;s6;s8;s7;s11s13;s11;s12;s14s17;s2s3s16;s4;s4;s9;s9;s10;s12;s13;s14;s15;s16;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000206173 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H14O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.23499999999984 0 1 AuxInfo=1/0/N:17,18,12,14,15,13,10,16,4,9,11,6,7,5,8,19,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33SOO1CC3C3C3C3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s5;s1s7;s5;s10;s6;s8;s7;s11s13;s11;s12;s14s17;s2s3s16;s4;s4;s9;s9;s10;s12;s13;s14;s15;s16;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25805.inp" -scrdir="/scratch/" chk=000206173-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 000206173 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 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| 0.000303 0.000075 0.112620 0.029813 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.370508e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1446.0404981837 226 524 226 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.23499999999984 AuxInfo=1/0/N:17,18,12,14,15,13,10,16,4,9,11,6,7,5,8,19,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33SOO1CC3C3C3C3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s5;s1s7;s5;s10;s6;s8;s7;s11s13;s11;s12;s14s17;s2s3s16;s4;s4;s9;s9;s10;s12;s13;s14;s15;s16;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.582883 0.000000 7.279547 2.322395 0.000000 3.329783 6.515406 5.246137 0.000000 2.917091 5.413300 4.567149 1.527673 0.000000 3.517102 6.877861 5.718783 1.525816 2.496988 0.000000 2.921408 7.751248 6.894329 2.554495 3.242274 1.426430 0.000000 1.841902 5.831738 5.510600 2.582300 1.423597 3.165466 3.307078 0.000000 1.928306 8.403777 7.690313 2.936451 3.411687 2.535605 1.504674 3.052441 0.000000 4.193080 4.226598 3.292689 2.542239 1.414788 3.499629 4.471599 2.437961 4.811334 0.000000 4.679236 3.361856 3.203812 3.862360 2.477956 4.698921 5.482760 2.847019 5.706727 1.415288 0.000000 4.817238 6.658028 5.335528 2.557615 3.398295 1.414461 2.450393 4.240179 3.827706 3.971538 5.137230 0.000000 2.742561 5.223804 5.447937 3.873281 2.457857 4.434179 4.557295 1.416941 4.304508 2.801189 2.449159 5.327423 0.000000 3.948892 8.328877 7.591446 3.851528 4.466351 2.456589 1.416760 4.440870 2.538855 5.567594 6.482936 2.815243 5.518309 0.000000 4.086404 4.011825 4.446849 4.372080 2.845916 5.068166 5.504002 2.457285 5.484046 2.432256 1.414273 5.711417 1.410054 6.447982 0.000000 6.207957 2.416288 2.478046 5.098049 3.875510 5.934466 6.856687 4.377038 7.192731 2.560217 1.530061 6.129392 3.855924 7.791804 2.560307 0.000000 5.505759 7.340752 6.226799 3.859446 4.590185 2.460364 2.837445 5.182131 4.341192 5.186151 6.206314 1.413065 6.180181 2.443075 6.638294 7.173800 0.000000 5.146578 8.148807 7.306374 4.366719 5.028020 2.843761 2.460152 5.264609 3.838923 5.875877 6.807387 2.445808 6.261490 1.412510 6.966203 7.940120 1.413504 0.000000 6.945981 1.401631 1.250877 5.457071 4.454734 6.006554 7.028204 5.128150 7.657416 3.136180 2.517647 5.846511 4.763009 7.767180 3.583563 1.521534 6.733337 7.643627 0.000000 3.112756 7.453099 6.219636 1.106828 2.169080 2.180949 2.758568 2.854925 2.625002 3.310371 4.543896 3.397206 4.212138 4.147149 4.893270 5.829841 4.597865 4.898846 6.371735 0.000000 4.407718 6.421479 4.815426 1.103875 2.161631 2.166547 3.441171 3.471099 3.971702 2.607404 4.021383 2.675668 4.618666 4.613866 4.837500 5.000490 4.080454 4.874094 5.233002 1.778027 0.000000 2.410164 9.236589 8.659947 4.030369 4.439886 3.457537 2.165240 3.882897 1.102240 5.828489 6.626517 4.612456 4.977213 2.636755 6.252105 8.129851 4.851950 4.045046 8.585125 3.692794 5.053864 0.000000 2.469787 8.905637 7.984885 2.861331 3.615859 2.820956 2.174566 3.488317 1.101843 5.006081 6.023437 4.155590 4.819559 3.307077 5.932051 7.475682 4.843292 4.505551 8.022275 2.173678 3.769197 1.790558 0.000000 5.078966 4.283969 2.769485 2.717695 2.166326 3.679829 4.886132 3.428957 5.403243 1.097002 2.172064 3.870613 3.897987 5.943732 3.425279 2.753635 5.152852 6.062847 3.003963 3.550754 2.320116 6.464666 5.482500 0.000000 5.514813 6.219315 4.613491 2.756484 3.537890 2.172409 3.442580 4.638817 4.705317 3.749619 4.947026 1.096582 5.634619 3.911739 5.769165 5.718740 2.176882 3.438538 5.304968 3.693890 2.440218 5.581088 4.904635 3.360057 0.000000 2.802600 5.930557 6.423650 4.754164 3.447722 5.173955 5.026788 2.175968 4.578215 3.896648 3.439885 6.122251 1.095572 5.863934 2.173538 4.732290 6.836215 6.719086 5.651550 4.968291 5.593051 5.039812 5.174997 4.993326 6.545606 0.000000 4.109862 9.131799 8.559325 4.726323 5.242779 3.447966 2.175390 4.966059 2.742890 6.418209 7.237277 3.911904 5.959348 1.096665 7.022759 8.601381 3.437106 2.177158 8.647536 4.865501 5.573753 2.376702 3.569680 6.893609 5.008388 6.118158 0.000000 4.908942 3.921538 4.873982 5.467851 3.941850 6.120531 6.492667 3.445419 6.435059 3.431457 2.181374 6.710086 2.171536 7.356253 1.096014 2.771860 7.561718 7.854682 3.812116 5.972472 5.912996 7.124159 6.925401 4.338155 6.752943 2.495765 7.867921 0.000000 6.667210 3.219790 2.705319 5.240477 4.180894 6.268554 7.297001 4.863009 7.580689 2.830609 2.173302 6.486722 4.509504 8.336032 3.311490 1.105315 7.648416 8.498876 2.126466 5.878591 4.967404 8.577478 7.710835 2.740847 5.963806 5.427833 9.188128 3.588266 0.000000 6.643605 2.439873 3.314598 5.994342 4.650897 6.803508 7.600837 4.876948 7.835975 3.464215 2.175345 7.056568 4.054158 8.502213 2.647747 1.100758 8.033168 8.704985 2.151505 6.669025 6.001465 8.707758 8.175414 3.815008 6.719396 4.738359 9.235819 2.401097 1.793369 0.000000 6.560452 7.470726 6.299247 4.733935 5.425946 3.449791 3.933062 6.108253 5.436647 5.818202 6.788627 2.178397 7.017422 3.438102 7.328149 7.581420 1.095635 2.180566 6.933326 5.535513 4.772557 5.927875 5.914638 5.644887 2.505705 7.704236 4.345173 8.204054 8.050297 8.452635 0.000000 6.018016 8.836577 8.104559 5.461888 6.076878 3.939266 3.450631 6.231632 4.715463 6.886550 7.745889 3.440898 7.143630 2.178498 7.850443 8.836543 2.181716 1.095510 8.447519 5.976819 5.951738 4.727823 5.417939 7.072920 4.346384 7.517547 2.507260 8.679347 9.446776 9.563018 2.516510 0.000000 8.166596 0.996329 2.398947 6.911867 5.954615 7.115041 8.019516 6.456356 8.820138 4.811033 4.146979 6.699019 5.962508 8.468848 4.846954 3.283386 7.250552 8.123470 1.969744 7.915238 6.757089 9.637149 9.352192 4.735528 6.206793 6.676059 9.297826 4.822320 3.995141 3.423108 7.235739 8.731595 0.000000 C16H14O2S 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 0 256.23499999999984 AuxInfo=1/0/N:17,18,12,14,15,13,10,16,4,9,11,6,7,5,8,19,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33SOO1CC3C3C3C3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s5;s1s7;s5;s10;s6;s8;s7;s11s13;s11;s12;s14s17;s2s3s16;s4;s4;s9;s9;s10;s12;s13;s14;s15;s16;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5202915 0.2267781 0.1777833 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= 10731 NPrTT= 54396 LenC2= 9567 LenP2D= 30868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.35D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 218 218 218 218 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1165.19393357743 -1165.18863279970 0.005300777735 -1165.41367077550 -0.225037975804 -1164.49553264313 0.918138132371 -1165.44469107417 -0.949158431043 -1165.54295404540 -0.098262971223 -1165.54442425982 -0.001470214426 -1165.54467661100 -0.000252351176 -1165.54472856462 -0.000051953621 -1165.54473291516 -0.000004350538 -1165.54458085679 0.000152058366 -1165.54458072172 0.000000135075 -1165.54458121234 -0.000000490627 -1165.54458143819 -0.000000225847 -1165.54458148390 -0.000000045712 -1165.54458148628 -0.000000002382 -1165.54458148647 -0.000000000184 -1165.54458148645 0.000000000018 -1165.54458148646 -0.000000000010 -1165.54458149 19 1.160611203868e+03 -5.625592992581e+03 1.853396709043e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 939524096 MDV= 610349443 LenX= 610349443 LenY= 610297926 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858022. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 4.55D+02 8.74D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 1.09D+02 2.25D+00. 99 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 5.72D-01 8.58D-02. 99 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 3.02D-04 1.83D-03. 80 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 5.77D-08 1.70D-05. 13 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 6.77D-12 2.65D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 2.18D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 492 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.212 -1.151 199.223 -10.364 8.884 136.493 422.823 -25.967 393.109 -27.594 49.915 279.862 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2640.400S 2017-11-15T04:23:05.000+01:00 -88.08604 -18.81606 -18.77136 -10.04383 -9.93957 -9.93712 -9.92469 -9.92348 -9.92299 -9.92197 -9.92005 -9.91116 -9.91009 -9.90972 -9.90940 -9.90906 -9.90853 -9.90674 -9.90567 -7.68687 -5.71044 -5.70510 -5.69600 -1.02113 -0.94098 -0.80057 -0.78422 -0.74201 -0.72059 -0.71521 -0.68052 -0.67658 -0.65040 -0.61696 -0.59658 -0.56240 -0.54946 -0.54754 -0.51988 -0.51119 -0.45595 -0.45550 -0.44570 -0.43603 -0.42142 -0.41841 -0.41122 -0.40510 -0.39390 -0.38508 -0.37762 -0.37372 -0.37051 -0.36158 -0.35233 -0.34455 -0.33822 -0.33256 -0.32568 -0.31781 -0.30559 -0.30179 -0.29955 -0.28055 -0.27963 -0.24982 -0.23555 -0.22888 -0.22420 -0.21650 -0.18205 -0.06080 -0.05151 -0.04683 -0.03653 -0.03195 0.01508 0.02068 0.03458 0.08186 0.08547 0.09184 0.09845 0.10680 0.11266 0.11803 0.12459 0.12998 0.13263 0.13920 0.14351 0.14960 0.15828 0.16284 0.17040 0.17437 0.17661 0.18674 0.19138 0.20124 0.22270 0.22336 0.23089 0.23387 0.24359 0.25072 0.25938 0.26562 0.27390 0.27776 0.29615 0.30450 0.30902 0.32087 0.32503 0.33058 0.33706 0.34206 0.34724 0.35294 0.35798 0.35904 0.36541 0.37052 0.37601 0.38010 0.38143 0.38544 0.39357 0.40361 0.40556 0.41080 0.41791 0.42522 0.42577 0.43719 0.44551 0.45419 0.46105 0.47313 0.48041 0.48606 0.49018 0.51322 0.51879 0.53930 0.54592 0.55518 0.57565 0.59055 0.59810 0.60303 0.61229 0.61753 0.62974 0.63529 0.65158 0.65711 0.66552 0.67948 0.69908 0.70581 0.73157 0.74592 0.76857 0.78454 0.80134 0.80826 0.82257 0.84059 0.84633 0.86424 0.88481 0.90857 0.92686 0.93942 0.95187 0.95532 0.97789 0.98571 0.99599 1.01540 1.02539 1.04869 1.06922 1.07659 1.11637 1.11808 1.13988 1.14722 1.16800 1.18822 1.20225 1.22291 1.24770 1.29704 1.30295 1.33532 1.41577 1.45246 1.47384 1.58292 1.65858 5.14348 5.16691 5.28614 7.49807 22.26896 22.35433 22.42540 22.52983 22.55515 22.57577 22.58446 22.61475 22.63696 22.66180 22.66661 22.68476 22.70352 22.71399 22.78235 22.80599 41.44093 41.51338 191.75726 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 S O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.164874 -0.405955 -0.238613 -0.751695 0.618657 0.374549 0.419045 -0.391239 -0.891501 -0.556282 0.469616 -0.390518 -0.230917 -0.414391 -0.442537 -0.625640 -0.238579 -0.233864 0.214767 0.235077 0.234119 0.275562 0.272033 0.255609 0.236703 0.247205 0.234173 0.238265 0.245830 0.241819 0.228345 0.229118 0.376364 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 S O O C C C C C C C C C C C C C C C C 0.164874 -0.029591 -0.238613 -0.282499 0.618657 0.374549 0.419045 -0.391239 -0.343905 -0.300673 0.469616 -0.153814 0.016288 -0.180218 -0.204272 -0.137992 -0.010234 -0.004746 0.214767 0.00000 5.96448123e-02 2.36117421e-01 -1.45291789e-01 2.39212449e+02 -1.15119985e+00 1.99223073e+02 -1.03640817e+01 8.88359228e+00 1.36492844e+02 -11.1535 -6.2065 -0.0013 -0.0012 -0.0006 4.0791 15.9892 23.6244 34.8500 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6210 23.5287 34.8443 61.0747 73.9751 118.7606 131.6213 183.9913 200.6323 259.7606 305.2576 324.4436 326.1976 349.9157 375.1676 402.9190 431.7259 443.7997 456.7209 489.9904 515.2239 535.9569 557.2838 576.2850 592.7712 626.2833 637.5674 649.7409 697.7035 713.5416 745.2406 760.6852 767.0799 788.8644 818.0061 838.2056 859.2881 882.7974 892.8888 912.5628 925.3141 927.6145 952.2131 953.7822 962.5735 989.5612 1027.8119 1040.8208 1061.5545 1086.0166 1131.9657 1150.6073 1163.1220 1166.9622 1175.7203 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