Gaussian 09 GINC-KIMIK2027 CBGUSER 000164448 EM64L-G09RevD.01 4-Sep-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 236.22389999999984 0 1 AuxInfo=1/0/N:10,11,8,9,7,13,12,15,14,5,6,4,3,2,1/E:(1,2)/CRV:8.3,9.3,11.1,12.1/rA:31SSOO1OO1CCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s8;s7;s7;s1;s2s12;s3s4s12;s5s6s13;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s1;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15160.inp" -scrdir="/scratch/" chk=000164448.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000164448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 12 29 13 30 9 14 14 15 31 15 8 10 11 16 9 17 18 19 20 21 22 23 24 25 26 13 14 27 15 28 1.8323 1.3412 1.8337 1.3412 1.431 1.3684 1.224 1.3599 0.981 1.2243 1.5372 1.5305 1.5293 1.097 1.524 1.0976 1.098 1.0948 1.0946 1.0958 1.0946 1.095 1.0944 1.0955 1.0949 1.5401 1.522 1.0977 1.5233 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 9 15 8 8 8 10 10 11 7 7 7 9 9 17 3 3 3 8 8 19 7 7 7 21 21 22 7 7 7 24 24 25 1 1 1 13 13 14 2 2 2 12 12 15 3 3 4 5 5 6 1 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 29 30 14 31 10 11 16 11 16 16 9 17 18 17 18 18 8 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 13 14 27 14 27 27 12 15 28 15 28 28 4 12 12 6 13 13 96.6083 96.6154 115.5612 111.8485 109.8541 112.3915 107.8359 109.7365 108.5794 108.3429 113.7484 109.6753 109.7097 109.2014 108.9315 105.2218 108.7044 108.5273 108.1296 110.8549 111.0127 109.5322 109.9881 112.506 111.1422 107.0048 107.4447 108.543 112.2808 110.2996 110.7545 107.3965 108.2514 107.6847 114.6977 109.368 105.46 110.9642 109.7589 106.113 110.7454 108.9978 104.8549 114.08 110.2853 107.4201 125.2803 108.9833 125.7252 122.2816 111.9309 125.7806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 30 30 30 14 14 14 9 9 31 31 10 10 10 11 11 11 16 16 16 8 8 8 11 11 11 16 16 16 8 8 8 10 10 10 16 16 16 7 7 7 17 17 17 18 18 18 1 1 1 14 14 14 27 27 27 1 1 13 13 27 27 2 2 12 12 28 28 1 1 1 2 2 2 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 12 12 12 13 13 13 9 9 9 14 14 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 14 27 12 15 28 8 19 20 4 12 6 13 9 17 18 9 17 18 9 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 3 19 20 3 19 20 3 19 20 2 15 28 2 15 28 2 15 28 3 4 3 4 3 4 5 6 5 6 5 6 174.935 -59.6778 54.0534 61.565 -64.7227 -179.487 -179.9996 59.3459 -59.389 -0.0028 -178.8416 0.4169 179.5083 -58.5193 178.8709 63.7656 63.9659 -58.6439 -173.7492 -176.6861 60.7041 -54.4012 -170.1303 70.6892 -51.2694 65.8255 -53.3549 -175.3135 -52.4247 -171.6052 66.4362 -66.8548 173.405 54.2909 55.6967 -64.0434 176.8425 174.0935 54.3533 -64.7608 -179.157 -59.9495 62.0287 -56.2871 62.9205 -175.1013 58.1298 177.3374 -60.6844 -61.6875 61.7177 -177.2996 173.7636 -62.8312 58.1515 56.7996 -179.7952 -58.8125 171.8127 -7.0197 -60.6717 120.4959 58.5057 -120.3267 -141.9122 37.1409 93.7417 -87.2052 -28.8208 150.2323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 186 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 41402 LenC2= 7429 LenP2D= 23335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.06D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00155 0.00247 0.00348 0.00376 0.00431 0.00497 0.00941 0.01059 0.02176 0.02280 0.02843 0.03354 0.03558 0.04244 0.04491 0.04816 0.04855 0.04962 0.04983 0.05249 0.05371 0.05435 0.05445 0.05545 0.05558 0.05597 0.06074 0.06389 0.07848 0.08440 0.08594 0.11170 0.12344 0.13539 0.15036 0.15894 0.15968 0.16001 0.16007 0.16032 0.16046 0.16306 0.16677 0.17431 0.17712 0.17919 0.19648 0.20584 0.22247 0.22604 0.23039 0.23373 0.24051 0.25103 0.25712 0.25928 0.26422 0.26706 0.27649 0.28867 0.29301 0.29481 0.29884 0.29989 0.31257 0.32521 0.33879 0.33955 0.33973 0.34001 0.34155 0.34200 0.34238 0.34256 0.34288 0.34309 0.34344 0.34406 0.34555 0.37194 0.41720 0.48076 0.51195 0.52556 0.89870 0.94486 RFO step: Lambda=-2.39382480D-09. 1 2 3 0.00285988 0.00000372 0.00000000 0.00000212 0.00000002 0.00000002 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 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 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 3.61683 2.64482 3.59596 2.64175 2.83656 2.61228 2.37354 2.61947 1.88160 2.37578 2.94187 2.92734 2.92718 2.09741 2.89000 2.09181 2.09241 2.08671 2.08669 2.08908 2.09084 2.09050 2.09081 2.08918 2.09023 2.91371 2.88407 2.08226 2.87962 2.08217 1.61461 1.61288 2.02998 1.91387 1.96321 1.96231 1.84460 1.93856 1.87447 1.87370 1.99072 1.90803 1.90758 1.89198 1.89441 1.86713 1.85337 1.88017 1.88305 1.97380 1.97399 1.89483 1.93097 1.94791 1.94364 1.87164 1.88217 1.88455 1.94880 1.93103 1.94289 1.87212 1.88345 1.88259 1.99013 1.91196 1.80217 1.93508 1.90990 1.90924 1.94250 1.89993 1.81807 2.00017 1.90866 1.88485 2.16950 1.93519 2.17840 2.13145 1.93483 2.21581 -0.84016 1.33983 -2.91069 0.76493 -1.45601 2.81974 3.08633 0.96689 -1.07564 0.08125 -3.07441 0.01522 3.10967 -1.08288 3.07925 1.04098 1.12123 -0.99983 -3.03810 -3.12312 1.03901 -0.99925 -2.99743 1.20318 -0.90439 1.06892 -1.01366 -3.12123 -0.97508 -3.05765 1.11796 -1.19170 3.00767 0.91455 1.02563 -1.05818 3.13189 3.07009 0.98628 -1.10684 -3.11873 -1.06043 1.10252 -0.98882 1.06948 -3.05076 1.03334 3.09164 -1.02860 -1.08351 1.08170 -3.08269 3.03204 -1.08593 1.03286 0.92455 3.08977 -1.07463 1.40302 -1.75273 -2.66864 0.45879 -0.56076 2.56667 -1.61121 1.48042 2.48429 -0.70727 0.35250 -2.83905 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00069 -0.00060 0.00021 0.00019 0.00015 0.00013 0.00023 0.00021 3.61688 2.64477 3.59593 2.64176 2.83653 2.61222 2.37357 2.61944 1.88159 2.37579 2.94186 2.92735 2.92719 2.09742 2.89000 2.09180 2.09242 2.08671 2.08670 2.08908 2.09084 2.09050 2.09081 2.08918 2.09024 2.91373 2.88405 2.08226 2.87961 2.08217 1.61465 1.61291 2.03000 1.91389 1.96321 1.96231 1.84460 1.93856 1.87445 1.87372 1.99069 1.90805 1.90757 1.89196 1.89442 1.86716 1.85341 1.88022 1.88302 1.97380 1.97395 1.89480 1.93096 1.94791 1.94363 1.87164 1.88219 1.88454 1.94876 1.93105 1.94291 1.87212 1.88345 1.88258 1.99011 1.91199 1.80213 1.93507 1.90991 1.90928 1.94251 1.90000 1.81807 2.00014 1.90863 1.88483 2.16949 1.93527 2.17834 2.13148 1.93480 2.21580 -0.84055 1.33943 -2.91105 0.76503 -1.45594 2.81980 3.08425 0.96475 -1.07776 0.08131 -3.07427 0.01530 3.10974 -1.08406 3.07809 1.03979 1.12005 -1.00098 -3.03929 -3.12428 1.03788 -1.00043 -2.99767 1.20293 -0.90462 1.06867 -1.01391 -3.12146 -0.97533 -3.05791 1.11772 -1.19225 3.00713 0.91400 1.02509 -1.05872 3.13134 3.06953 0.98573 -1.10740 -3.12006 -1.06167 1.10123 -0.99016 1.06823 -3.05206 1.03203 3.09042 -1.02987 -1.08344 1.08186 -3.08261 3.03211 -1.08578 1.03294 0.92457 3.08987 -1.07459 1.40232 -1.75335 -2.66936 0.45816 -0.56145 2.56607 -1.61101 1.48061 2.48444 -0.70714 0.35273 -2.83885 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.010728 0.002860 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.974733e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 12 29 13 30 9 14 14 15 31 15 8 10 11 16 9 17 18 19 20 21 22 23 24 25 26 13 14 27 15 28 1.9139 1.3996 1.9029 1.398 1.501 1.3824 1.256 1.3862 0.9957 1.2572 1.5568 1.5491 1.549 1.1099 1.5293 1.1069 1.1073 1.1042 1.1042 1.1055 1.1064 1.1062 1.1064 1.1055 1.1061 1.5419 1.5262 1.1019 1.5238 1.1018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 13 9 15 8 8 8 10 10 11 7 7 7 9 9 17 3 3 3 8 8 19 7 7 7 21 21 22 7 7 7 24 24 25 1 1 1 13 13 14 2 2 2 12 12 15 3 3 4 5 5 6 1 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 29 30 14 31 10 11 16 11 16 16 9 17 18 17 18 18 8 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 13 14 27 14 27 27 12 15 28 15 28 28 4 12 12 6 13 13 92.5104 92.4113 116.3091 109.6567 112.4835 112.4321 105.6878 111.0712 107.399 107.3552 114.0599 109.3222 109.2961 108.4023 108.5416 106.9788 106.1901 107.7257 107.8911 113.0902 113.1011 108.5656 110.6362 111.6072 111.3625 107.2369 107.8402 107.9768 111.6579 110.6401 111.3195 107.2645 107.9136 107.8645 114.0259 109.5474 103.2569 110.872 109.4294 109.3916 111.297 108.8578 104.1678 114.6011 109.3581 107.9939 124.303 110.8783 124.8133 122.1229 110.8576 126.9564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 30 30 30 14 14 14 9 9 31 31 10 10 10 11 11 11 16 16 16 8 8 8 11 11 11 16 16 16 8 8 8 10 10 10 16 16 16 7 7 7 17 17 17 18 18 18 1 1 1 14 14 14 27 27 27 1 1 13 13 27 27 2 2 12 12 28 1 1 1 2 2 2 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 12 12 12 13 13 13 9 9 9 14 14 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 13 14 27 12 15 28 8 19 20 4 12 6 13 9 17 18 9 17 18 9 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 3 19 20 3 19 20 3 19 20 2 15 28 2 15 28 2 15 28 3 4 3 4 3 4 5 6 5 6 5 -48.1377 76.7664 -166.7703 43.8272 -83.4231 161.559 176.8335 55.3984 -61.6297 4.6555 -176.1509 0.8721 178.1712 -62.0445 176.4278 59.6438 64.2415 -57.2862 -174.0703 -178.9413 59.531 -57.2531 -171.7398 68.9373 -51.8177 61.2444 -58.0785 -178.8335 -55.8677 -175.1906 64.0544 -68.2795 172.327 52.4 58.7645 -60.6291 179.444 175.9034 56.5098 -63.4171 -178.6902 -60.7582 63.1697 -56.6553 61.2767 -174.7954 59.2059 177.138 -58.9342 -62.0807 61.9769 -176.6253 173.7234 -62.219 59.1788 52.9731 177.0307 -61.5715 80.3873 -100.4241 -152.9021 26.2866 -32.1294 147.0592 -92.3156 84.8217 142.3391 -40.5235 20.1968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 236.22389999999984 AuxInfo=1/0/N:10,11,8,9,7,13,12,15,14,5,6,4,3,2,1/E:(1,2)/CRV:8.3,9.3,11.1,12.1/rA:31SSOO1OO1CCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s8;s7;s7;s1;s2s12;s3s4s12;s5s6s13;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s1;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.425962 0.000000 3.964834 4.515009 0.000000 2.942153 5.110515 2.303412 0.000000 4.334882 3.866270 3.356935 3.720250 0.000000 3.454262 3.048031 4.695927 4.360873 2.264221 0.000000 7.655495 8.051471 3.794817 5.190211 5.970799 7.965171 0.000000 6.355038 6.538313 2.401896 4.207390 4.815990 6.694910 1.537153 0.000000 5.104858 5.914218 1.430972 2.708575 4.076919 5.732269 2.563673 1.524036 0.000000 7.946229 8.472645 4.312971 5.278874 5.732840 7.829264 1.530532 2.510661 3.008938 0.000000 7.958307 8.830270 4.390918 5.406116 7.015778 8.826780 1.529323 2.548071 3.112210 2.502444 0.000000 1.832258 2.781215 2.354605 2.447539 3.297506 3.324149 6.148140 4.737667 3.688926 6.564654 6.633966 0.000000 2.843798 1.833728 2.874183 3.503971 2.391100 2.449531 6.442223 4.980700 4.210185 6.743190 7.235977 1.540099 0.000000 2.742886 4.157182 1.368421 1.224033 3.210149 3.977498 4.924025 3.670517 2.368557 5.235114 5.335658 1.522028 2.523058 0.000000 3.328650 2.738927 3.578504 3.681089 1.359931 1.224280 6.819603 5.511792 4.637817 6.777584 7.721900 2.570380 1.523321 3.077753 0.000000 8.488800 8.538898 4.544922 6.173339 6.584796 8.642685 1.097031 2.144603 3.482825 2.148477 2.144358 6.881032 7.034479 5.781524 7.463944 0.000000 6.429313 6.468345 2.616475 4.605340 5.407872 7.103999 2.168806 1.097613 2.151226 3.464617 2.782661 4.773267 5.103602 3.916948 5.905371 2.476345 0.000000 6.513097 6.192107 2.626948 4.604698 4.306091 6.319658 2.169508 1.097965 2.148022 2.777912 3.489099 4.797235 4.690406 3.923418 5.117154 2.436268 1.744452 0.000000 5.189156 6.498856 2.059557 2.662356 4.951257 6.381753 2.828393 2.170058 1.094766 3.388880 2.792969 4.011310 4.855858 2.628358 5.365345 3.824756 2.515979 3.066080 0.000000 5.277043 6.187935 2.054413 2.658026 3.661506 5.450429 2.846794 2.171907 1.094597 2.692145 3.535308 4.017708 4.381229 2.622475 4.436188 3.809973 3.068586 2.499787 1.788279 0.000000 9.006618 9.558485 5.390774 6.278606 6.748754 8.867561 2.165650 3.460609 4.057388 1.095844 2.789711 7.651744 7.834875 6.302192 7.835820 2.432956 4.299316 3.722330 4.307939 3.746051 0.000000 7.436004 8.362977 4.136303 4.621158 5.506680 7.469435 2.196170 2.873078 2.789836 1.094577 2.727274 6.241874 6.566528 4.809555 6.500990 3.077334 3.862052 3.293346 2.998423 2.236094 1.760841 0.000000 7.914844 8.095205 4.318763 5.424099 5.142923 7.340897 2.179558 2.697423 3.239061 1.094988 3.465330 6.469123 6.399465 5.261833 6.299971 2.539861 3.716843 2.515672 3.906191 2.775205 1.766160 1.777474 0.000000 7.417333 8.691302 4.185930 4.740063 6.809477 8.482933 2.192185 2.883399 2.873954 2.741096 1.094397 6.281507 7.039986 4.888133 7.453258 3.073992 3.236860 3.892200 2.273914 3.183833 3.133098 2.509009 3.740865 0.000000 9.009260 9.893140 5.453297 6.377692 7.913055 9.794307 2.168297 3.493103 4.131919 2.778856 1.095528 7.709721 8.281464 6.382206 8.699095 2.444653 3.753500 4.311107 3.822839 4.409365 2.618311 3.087820 3.798284 1.764883 0.000000 7.959020 8.745506 4.469705 5.659674 7.407619 9.103440 2.173577 2.762965 3.420004 3.463300 1.094920 6.610282 7.285492 5.454589 7.973264 2.518448 2.546985 3.746102 3.005954 4.109322 3.797748 3.737747 4.316893 1.774013 1.768561 0.000000 2.373688 2.936857 2.553802 3.101050 4.200633 4.279616 6.202075 4.756208 3.901827 6.859501 6.577688 1.097703 2.172532 2.109239 3.505657 6.856364 4.538426 4.901204 4.104540 4.488337 7.928487 6.633981 6.848414 6.306450 7.672450 6.373267 0.000000 3.802938 2.365501 2.551107 3.878416 2.437310 3.236690 5.770737 4.284430 3.818847 6.160678 6.692684 2.178280 1.096422 2.758668 2.126660 6.240456 4.366567 3.852819 4.607612 4.083006 7.235526 6.150172 5.759674 6.651769 7.716802 6.719417 2.504931 0.000000 1.341162 4.470182 4.038520 2.821890 5.260981 4.718907 7.485487 6.289390 4.999488 7.895965 7.531001 2.391960 3.789959 2.848150 4.446285 8.363089 6.265961 6.664925 4.802430 5.310809 8.912040 7.336232 8.048092 6.910305 8.564596 7.445070 2.536567 4.565310 0.000000 2.757281 1.341208 5.054583 5.041406 4.226767 2.739149 8.768593 7.293300 6.429187 9.090393 9.435168 2.905498 2.393338 4.336755 2.895116 9.375716 7.293828 7.058515 6.889447 6.606786 10.184412 8.828481 8.767981 9.149778 10.505723 9.393915 3.246532 3.297224 3.941292 0.000000 4.919348 4.587238 4.204434 4.261962 0.981013 2.382150 6.509506 5.501687 4.749068 6.055520 7.577812 4.131845 3.265185 3.974125 1.950587 7.131684 6.197767 4.970747 5.601746 4.149283 7.004798 5.769488 5.396806 7.331972 8.409129 8.071547 5.098056 3.394588 5.887083 4.797129 0.000000 0.8248407 0.2132340 0.2004808 -18.77570 -10.05245 -10.04117 -9.97263 -9.96890 -9.95503 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74100 1.22742 0.97660 1.00942 1.06930 0.89311 1.79899 1.79205 1.80688 0.21101 0.21158 0.21008 0.70780 0.62597 0.80435 0.61945 0.42974 0.80576 0.74101 1.22742 0.97666 1.00926 1.07096 0.87276 1.79107 1.80920 1.79779 0.21211 0.20922 0.21110 0.60811 0.84022 0.69377 0.36118 0.88821 0.59699 1.13230 0.85933 0.94584 0.88459 1.01778 1.23437 1.20528 0.15854 0.41521 0.38206 1.13250 0.85915 0.97797 0.83951 1.29696 1.03457 1.06091 0.41119 0.35580 0.21690 1.13229 0.85944 0.95200 0.86721 1.18833 1.12308 1.16498 0.39445 0.33958 0.37663 1.13251 0.85916 0.97836 0.83580 1.10120 1.16160 1.12832 0.25568 0.40402 0.33245 1.17431 0.81421 0.72583 0.53505 0.86460 0.87266 0.88739 0.06740 0.02655 0.07565 1.17425 0.81417 0.72459 0.62497 0.87338 0.92198 0.88735 0.07221 0.19468 0.14487 1.17431 0.81418 0.74699 0.60465 0.72332 0.97869 0.92354 0.00201 0.19855 0.12051 1.17422 0.81432 0.72595 0.68750 0.92584 0.90801 0.88953 0.23990 0.20163 0.15888 1.17422 0.81432 0.72625 0.68465 0.91634 0.88486 0.92260 0.21703 0.14968 0.22666 1.17428 0.81397 0.70311 0.81988 0.84381 0.87223 0.92335 0.10796 0.17333 0.20119 1.17429 0.81407 0.70974 0.78408 0.89344 0.87220 0.87368 0.23959 0.14859 0.16233 1.17454 0.81388 0.80267 0.18067 0.87464 0.75003 0.84847 0.00502 0.14335 0.08359 1.17459 0.81395 0.80843 0.18290 0.81763 0.80454 0.83578 0.07939 0.11214 0.11424 0.52219 0.25756 0.51729 0.26549 0.51688 0.26099 0.51952 0.24423 0.51940 0.23312 0.51511 0.26580 0.51642 0.26600 0.51579 0.26423 0.51625 0.27081 0.51468 0.26549 0.51565 0.26603 0.50580 0.15502 0.50466 0.13562 0.51295 0.36728 0.50591 0.35477 0.47526 0.13758 -4.4509 -0.4193 -1.1180 4.6082 -112.3337 -96.7247 -111.9927 3.2452 -0.0946 -5.9212 -5.3166 10.2923 -4.9757 3.2452 -0.0946 -5.9212 -186.0423 -41.5072 33.3290 -23.2038 -0.2217 -0.3223 -51.8709 -27.9900 20.8852 -4.3900 -5890.0329 -926.6322 -746.0515 -26.0537 89.1575 -132.2340 -49.4236 172.0588 -46.8284 -1179.1829 -1160.1636 -283.0831 -1.2897 80.2931 -56.1264 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 0 236.22389999999984 AuxInfo=1/0/N:10,11,8,9,7,13,12,15,14,5,6,4,3,2,1/E:(1,2)/CRV:8.3,9.3,11.1,12.1/rA:31SSOO1OO1CCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s8;s7;s7;s1;s2s12;s3s4s12;s5s6s13;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s1;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.517192 0.000000 3.348838 5.182734 0.000000 3.647585 4.760497 2.333564 0.000000 4.748575 3.469689 5.314885 3.446426 0.000000 3.144908 3.507833 4.776936 3.227798 2.314162 0.000000 6.818619 9.028154 3.855560 5.305857 8.707627 8.207680 0.000000 5.406284 7.552258 2.423238 4.262452 7.568333 7.020894 1.556769 0.000000 4.621948 6.579395 1.501042 2.774317 6.149422 5.695107 2.589136 1.529322 0.000000 7.714068 9.470983 4.482670 5.543583 8.802725 8.684894 1.549082 2.582176 3.132479 0.000000 7.014217 9.584300 4.475743 5.544498 8.983867 8.223764 1.548995 2.581330 3.153190 2.554297 0.000000 1.913942 2.851257 2.396646 2.468925 3.686454 3.060869 6.247863 4.798221 3.793266 6.809726 6.736530 0.000000 2.905782 1.902898 3.694911 2.876371 2.397425 2.491221 7.487413 6.107367 4.941832 7.840783 7.970820 1.541869 0.000000 2.819059 4.232444 1.382358 1.256021 3.956683 3.481536 5.018452 3.712025 2.450175 5.475939 5.445667 1.526186 2.526537 0.000000 3.381514 2.795989 4.443132 2.866618 1.386165 1.257209 8.027349 6.788116 5.442901 8.350059 8.260815 2.579852 1.523829 3.083787 0.000000 7.406820 9.667535 4.565577 6.265993 9.634169 9.083225 1.109903 2.142388 3.496861 2.158654 2.157996 6.932669 8.246179 5.837211 8.898631 0.000000 4.998786 7.522355 2.606577 4.618422 7.852279 7.001725 2.188431 1.106940 2.152435 3.528709 2.800954 4.775640 6.220266 3.905118 6.909907 2.458328 0.000000 5.681132 7.433834 2.630650 4.644890 7.733607 7.402012 2.188326 1.107257 2.154482 2.820368 3.526702 4.861689 6.122004 3.955531 7.007013 2.442657 1.779654 0.000000 4.593067 6.878371 2.117015 2.699085 6.131234 5.419132 2.895951 2.209693 1.104237 3.550599 2.875566 4.071108 5.173967 2.676502 5.387901 3.880355 2.540490 3.101725 0.000000 5.304877 6.748934 2.119160 2.729383 5.958516 5.910906 2.914571 2.209820 1.104229 2.871118 3.613897 4.141674 5.025818 2.723832 5.490330 3.883656 3.099205 2.528032 1.793072 0.000000 8.740802 10.572289 5.559192 6.551031 9.809473 9.683016 2.197466 3.536406 4.174252 1.105494 2.819365 7.897278 8.926727 6.544694 9.386184 2.473453 4.359742 3.789400 4.456663 3.926795 0.000000 7.506437 9.127038 4.315159 4.908906 8.091825 8.086586 2.210458 2.928421 2.905610 1.106426 2.809327 6.507119 7.393001 5.072805 7.748721 3.096452 3.927903 3.303161 3.169998 2.383124 1.780783 0.000000 7.846192 9.283713 4.523088 5.731176 8.821613 8.894258 2.207238 2.790613 3.403256 1.106246 3.524650 6.768524 7.749094 5.548711 8.418699 2.538645 3.798984 2.577868 4.094388 3.007650 1.787520 1.789826 0.000000 6.757630 9.238696 4.300024 4.903439 8.286568 7.569105 2.211005 2.922730 2.922340 2.815466 1.106407 6.420071 7.525992 5.031564 7.642575 3.096712 3.266493 3.932703 2.361385 3.253661 3.178475 2.617345 3.832216 0.000000 8.110829 10.675727 5.552397 6.547629 9.972755 9.255763 2.197478 3.536469 4.187881 2.814440 1.105547 7.831135 9.042288 6.516255 9.301079 2.476887 3.779430 4.357635 3.919973 4.510452 2.628048 3.161906 3.835867 1.781128 0.000000 6.632474 9.490172 4.519274 5.742590 9.139890 8.117682 2.206511 2.793026 3.443575 3.524267 1.106103 6.650568 7.982950 5.506606 8.276454 2.532899 2.558160 3.789146 3.062168 4.167897 3.836672 3.829742 4.384071 1.788978 1.787724 0.000000 2.417553 2.960050 2.482247 3.278741 4.498853 4.097749 6.216287 4.691602 3.968083 6.789147 6.913307 1.101884 2.172973 2.158728 3.512935 6.764940 4.647262 4.525571 4.486296 4.325436 7.886871 6.635079 6.599560 6.756513 7.996981 6.825040 0.000000 3.870566 2.421041 3.831363 2.966185 2.405635 3.313920 7.451786 6.128546 4.955652 7.599458 8.077166 2.172018 1.101835 2.757137 2.138561 8.222463 6.418524 6.017528 5.334608 4.813210 8.681067 7.118003 7.397179 7.630371 9.111733 8.229223 2.510248 0.000000 1.399577 3.661743 3.958355 3.396725 3.991216 1.968071 7.358478 6.073741 5.028277 8.146927 7.358402 2.420051 2.843565 3.046712 2.629175 8.086641 5.779496 6.490419 4.764626 5.588095 9.148022 7.764943 8.385464 6.903089 8.430317 7.033571 3.314918 3.879616 0.000000 2.571543 1.397955 5.054023 4.882178 4.157602 3.329185 8.858474 7.363052 6.486639 9.516604 9.279441 2.734697 2.408140 4.214167 3.097133 9.448245 7.136448 7.360436 6.666093 6.875218 10.603668 9.241453 9.435102 8.981881 10.384479 9.029440 2.918289 3.301867 2.843045 0.000000 5.275936 4.254946 5.982221 3.927535 0.995702 2.393032 9.221846 8.165417 6.698110 9.312409 9.355331 4.452546 3.271110 4.607926 1.959958 10.191676 8.435936 8.430053 6.535069 6.512120 10.277623 8.535366 9.420530 8.577079 10.312719 9.503761 5.352756 3.388116 4.301579 4.798687 0.000000 0.9189400 0.1820151 0.1735465 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 41402 LenC2= 7250 LenP2D= 22567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.51D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 188 188 188 188 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1448.20360400117 -1448.10351104291 0.100092958257 -1448.40744776192 -0.303936719010 -1448.37255695547 0.034890806453 -1448.54295732687 -0.170400371396 -1448.58040971459 -0.037452387724 -1448.58075656603 -0.000346851438 -1448.58086409206 -0.000107526036 -1448.58087723316 -0.000013141100 -1448.58094358122 -0.000066348059 -1448.58094339503 0.000000186194 -1448.58094379772 -0.000000402688 -1448.58094406137 -0.000000263654 -1448.58094411625 -0.000000054875 -1448.58094411862 -0.000000002377 -1448.58094411882 -0.000000000201 -1448.58094411887 -0.000000000050 -1448.58094411890 -0.000000000023 -1448.58094412 18 1.444411210215e+03 -5.995671446171e+03 1.814258953312e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.75109969e+00 -1.64975509e-01 -4.39839726e-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 16 16 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.036510204 -0.010499456 0.012742230 0.005356808 -0.008792317 -0.032894013 0.014522327 -0.001694480 -0.019919626 -0.012958310 0.009845068 0.033275359 -0.029829437 -0.006700997 -0.006996521 0.033213393 -0.000864092 0.018416235 0.007110907 0.001679168 0.008906926 0.004062798 0.000565071 -0.007959356 -0.027095005 -0.006502054 0.004851226 -0.007693031 -0.007108771 0.000314539 -0.004246948 0.001965112 -0.004513712 -0.018561959 0.002552748 -0.003400491 0.000717404 0.000838275 0.002799075 0.013181507 -0.006797386 -0.020608686 -0.006179544 0.012455508 -0.010288015 -0.002522573 -0.003308826 -0.005586067 0.000325842 0.005865680 -0.004811764 0.002458897 -0.006514237 0.000298375 -0.002418892 0.005309370 0.005066597 -0.000931604 -0.001230455 0.006844595 -0.006145450 -0.002203028 0.002878711 0.002940673 0.003468582 0.004638358 0.003969445 -0.006261276 0.000169379 0.003104797 0.003035229 0.005409084 -0.006448066 -0.000084246 0.001791990 -0.000239702 0.005855799 -0.005183023 -0.000336309 -0.005347297 -0.008955481 -0.005543869 0.003824702 -0.000579914 -0.011919265 0.015059061 -0.000316282 0.011657262 0.007775966 0.014116144 0.003937700 -0.006186419 0.009494127 0.036510204 0.011028992 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1448.60898107864 -1448.60899651090 -0.000015432260 -1448.60899641321 0.000000097692 -1448.60899654562 -0.000000132409 -1448.60899656019 -0.000000014567 -1448.60899656226 -0.000000002068 -1448.60899656239 -0.000000000134 -1448.60899656239 0.000000000005 -1448.60899656240 -0.000000000014 -1448.60899656 9 1.443361802818e+03 -5.923634324014e+03 1.778972470630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 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 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 -88.095627 -88.093098 -18.825522 -18.818162 -18.784409 -18.775443 -10.059520 -10.044564 -9.976625 -9.975148 -9.960207 -9.914164 -9.903705 -9.889032 -9.888245 -7.697406 -7.695069 -5.720686 -5.718050 -5.716128 -5.713285 -5.705902 -5.704334 -1.034907 -1.021747 -0.953074 -0.944269 -0.788786 -0.745983 -0.713967 -0.682033 -0.654686 -0.627648 -0.619934 -0.591412 -0.552209 -0.514760 -0.502265 -0.483616 -0.465552 -0.446655 -0.429868 -0.426233 -0.424029 -0.409533 -0.402673 -0.390001 -0.386936 -0.372785 -0.360584 -0.357828 -0.352788 -0.347000 -0.337338 -0.324683 -0.317583 -0.309589 -0.304424 -0.294120 -0.291315 -0.288860 -0.283508 -0.268031 -0.254476 -0.245159 -0.221157 -0.215320 -0.079571 -0.077095 -0.003692 0.004205 0.024376 0.030138 0.041082 0.043005 0.074007 0.094628 0.098558 0.100663 0.115378 0.122559 0.130517 0.134665 0.139711 0.142704 0.147543 0.160632 0.166429 0.168576 0.179656 0.188453 0.189794 0.196986 0.198543 0.210111 0.219630 0.223183 0.241520 0.254382 0.260204 0.279161 0.284285 0.295941 0.315588 0.324423 0.324794 0.339641 0.343243 0.344343 0.355330 0.361279 0.376133 0.379073 0.385639 0.421282 0.429416 0.432272 0.437183 0.445619 0.459135 0.467036 0.470597 0.474962 0.490247 0.494121 0.506797 0.513155 0.530867 0.551827 0.567870 0.584274 0.600679 0.604931 0.617285 0.640204 0.653827 0.701900 0.728671 0.752920 0.771899 0.788339 0.812138 0.830364 0.853503 0.871191 0.899920 0.906817 0.923533 0.937651 0.942582 0.944543 0.977346 0.985582 1.005053 1.024605 1.039479 1.047255 1.052473 1.059790 1.067179 1.099026 1.108913 1.124465 1.143241 1.182516 1.186394 1.209877 1.266214 1.300797 1.314401 1.370965 1.612114 1.651585 1.679961 1.749329 5.107739 5.116658 5.134481 5.138805 5.144657 5.179645 7.366335 7.406963 22.359521 22.410924 22.473022 22.549164 22.553967 22.618102 22.620766 22.640883 22.659799 41.444951 41.495011 41.519280 41.542303 191.591965 191.645132 121.096102 121.096029 29.115781 29.115314 29.117025 29.117008 15.958140 15.956621 15.957349 15.957095 15.958783 15.960520 15.957099 15.957251 15.957273 18.391508 18.391266 17.452669 17.453032 17.458142 17.458336 17.473305 17.471906 2.507105 2.489328 2.842896 2.813727 1.605896 1.389096 1.870249 1.723430 2.088067 1.939356 1.339616 1.612548 1.821250 1.773356 1.332026 1.463477 1.623374 1.185661 1.832965 1.884801 1.775715 1.299262 1.338714 1.687773 1.258158 1.246453 1.574844 1.543666 1.907586 1.739453 1.161315 1.838628 1.229498 2.024067 1.846510 1.335430 1.385001 2.314742 1.299731 2.221241 2.364235 2.361310 1.948099 2.013692 2.370426 2.331360 2.013887 2.080701 1.810605 1.723614 1.947632 1.779548 1.206352 1.150762 1.168479 1.295108 2.071667 1.384774 1.199737 1.502348 1.261161 1.649518 1.415948 1.559349 1.260239 1.402068 1.500529 1.280587 1.414893 1.499107 1.310584 1.004977 1.960805 1.840248 1.466616 1.624786 1.301528 1.463339 1.209941 1.548085 1.565046 1.911382 1.442831 1.802212 1.647117 1.861378 2.472839 1.728189 2.098835 1.916319 1.944383 1.904787 1.838658 2.180834 2.603567 2.701665 2.609375 2.465134 2.459105 2.517856 2.551927 2.629824 2.232677 2.132692 2.035339 2.402929 2.511717 2.586157 2.390067 2.568322 2.534259 2.559449 2.470377 2.595309 2.584316 2.612753 2.673421 2.686722 3.030570 2.739430 2.978685 2.884965 2.869772 2.773991 2.754578 2.697274 3.160452 2.840841 2.989906 2.959942 2.744224 2.976846 2.916120 2.876775 2.673657 2.806336 2.733679 2.683035 2.742751 2.582801 2.827351 2.607308 2.782454 2.890099 2.648358 2.952973 2.953261 2.789926 4.893288 5.087830 5.204499 5.372003 13.842666 13.886222 13.871973 13.859464 13.870736 13.911335 29.673622 29.714566 57.407336 57.401690 57.414163 57.401012 57.399356 57.378872 57.397402 57.391209 57.371001 105.853546 105.849227 105.842744 105.840852 495.137609 495.194816 1.443361802818D+03 PT8475.100S Mon Sep 4 17:08:07 2017 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 S S O O O O C C C C C C C C C H H H H H H H H H H H H H H H H 0.059482 0.082993 -0.235295 -0.185472 -0.397977 -0.189112 -0.043649 -0.432453 -0.286747 -0.725774 -0.716613 -0.633119 -0.672021 0.323137 0.256410 0.220252 0.217219 0.222128 0.236257 0.247480 0.219098 0.217578 0.219979 0.212933 0.219836 0.218314 0.339174 0.359718 0.119770 0.139319 0.387153 0.00000 -18.77544 -10.05952 -10.04456 -9.97662 -9.97515 -9.96021 -9.91416 -9.90370 -9.88903 -9.88824 -7.69741 -7.69507 -5.72069 -5.71805 -5.71613 -5.71328 -5.70590 -5.70433 -1.03491 -1.02175 -0.95307 -0.94427 -0.78879 -0.74598 -0.71397 -0.68203 -0.65469 -0.62765 -0.61993 -0.59141 -0.55221 -0.51476 -0.50227 -0.48362 -0.46555 -0.44665 -0.42987 -0.42623 -0.42403 -0.40953 -0.40267 -0.39000 -0.38694 -0.37278 -0.36058 -0.35783 -0.35279 -0.34700 -0.33734 -0.32468 -0.31758 -0.30959 -0.30442 -0.29412 -0.29131 -0.28886 -0.28351 -0.26803 -0.25448 -0.24516 -0.22116 -0.21532 -0.07957 -0.07710 -0.00369 0.00421 0.02438 0.03014 0.04108 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6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74105 1.22735 0.97766 1.00850 1.07439 0.89398 1.80838 1.78969 1.79772 0.20975 0.21341 0.21018 0.82259 0.57439 0.70170 0.90961 0.44735 0.58179 0.74106 1.22734 0.97768 1.00864 1.07774 0.88845 1.79863 1.79388 1.80306 0.21153 0.21084 0.21112 0.69567 0.65238 0.74825 0.63750 0.48392 0.77716 1.13241 0.85924 0.95309 0.89997 0.97603 1.24873 1.18844 0.15066 0.44815 0.39092 1.13254 0.85915 0.97692 0.86071 1.30735 1.02005 1.04591 0.44771 0.35903 0.22264 1.13237 0.85936 0.95681 0.88630 1.22896 1.15389 1.06386 0.46635 0.37714 0.26966 1.13253 0.85916 0.97466 0.85830 1.07056 1.08832 1.21862 0.39369 0.26290 0.38918 1.17436 0.81422 0.72390 0.55569 0.86136 0.85533 0.88172 0.08540 0.00797 0.07667 1.17428 0.81420 0.72450 0.63455 0.85536 0.92805 0.88243 0.05490 0.20433 0.13976 1.17443 0.81414 0.74837 0.63053 0.71065 0.97207 0.89380 0.01585 0.21672 0.11572 1.17426 0.81435 0.72459 0.69651 0.91693 0.87167 0.91333 0.23209 0.14221 0.22530 1.17426 0.81435 0.72463 0.69593 0.91781 0.89680 0.88735 0.23211 0.19245 0.17194 1.17438 0.81401 0.70521 0.80345 0.85241 0.79468 0.94917 0.11530 0.09029 0.32052 1.17436 0.81408 0.70885 0.77780 0.82444 0.94692 0.83233 0.14404 0.29936 0.09592 1.17463 0.81395 0.80440 0.21208 0.85269 0.74220 0.84452 0.00433 0.14385 0.05216 1.17471 0.81394 0.81172 0.20145 0.72784 0.80421 0.87650 0.15740 0.02631 0.07343 0.51730 0.27322 0.51209 0.26705 0.51279 0.27171 0.51394 0.24195 0.51440 0.24381 0.51074 0.27216 0.51163 0.27717 0.51101 0.27302 0.51150 0.27925 0.51072 0.27285 0.51086 0.27116 0.50382 0.15186 0.50420 0.16315 0.46556 0.37689 0.47695 0.39708 0.47030 0.14328 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 S S O O O O C C C C C C C C C H H H H H H H H H H H H H H H H 0.010497 0.055146 -0.247642 -0.232018 -0.394684 -0.247923 -0.036613 -0.412362 -0.292298 -0.711238 -0.707652 -0.619422 -0.618099 0.355197 0.332510 0.209484 0.220858 0.215499 0.244116 0.241785 0.217094 0.211201 0.215974 0.209252 0.216431 0.217977 0.344319 0.332657 0.157553 0.125977 0.386422 0.00000 -1.02763034e+00 -3.35476240e-01 -1.87480365e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6120 -0.8527 -0.0477 2.7480 -98.8941 -107.9514 -105.5046 -0.5498 5.4139 -0.9560 5.2226 -3.8347 -1.3879 -0.5498 5.4139 -0.9560 -162.9840 -38.5884 75.6495 -37.8625 -7.2257 43.3419 -19.4732 -25.1039 21.0341 -17.7565 -6915.3464 -804.7869 -761.8071 17.3212 204.7176 -2.7763 101.9250 159.9717 34.2188 -1317.6663 -1217.9602 -272.1929 -66.1237 30.8762 -44.4623 0 -1448.6089966 4.366E-9 3.917E-6 3.882871,-2.8510092,-1.0318618,-0.4087923,4.0251297,-0.7107883 C01 [X(C9H16O4S2)] -1.0276303 -0.3354762 -0.018748 @ -0.000001851 0.000002965 -0.000003756 -0.000002230 0.000004298 0.000000514 0.000002379 -0.000001044 0.000007775 0.000002182 -0.000001736 0.000001021 0.000002786 -0.000001531 0.000000231 -0.000000013 0.000002041 0.000003480 0.000003270 -0.000006426 0.000000306 0.000000036 0.000003593 -0.000000404 0.000001504 0.000000968 -0.000005842 -0.000000134 -0.000001821 -0.000003368 0.000001267 -0.000003967 0.000002379 -0.000006273 0.000010885 -0.000004740 0.000016902 -0.000006745 0.000000966 -0.000002623 0.000000227 -0.000006063 -0.000007241 0.000002292 -0.000002036 -0.000001451 0.000000204 0.000001444 -0.000004712 0.000000890 0.000004017 0.000003017 0.000001650 -0.000001525 0.000000643 0.000000720 0.000000681 -0.000002948 0.000000123 0.000000451 0.000000567 -0.000002057 -0.000001370 0.000000575 -0.000004714 -0.000004139 0.000001010 -0.000000990 -0.000003332 -0.000001419 -0.000004865 0.000002050 -0.000001669 -0.000002717 0.000001864 -0.000000175 -0.000000985 0.000004230 -0.000001033 -0.000000078 0.000001359 -0.000001084 0.000004414 -0.000000646 -0.000000562 0.000001891 0.000012586 0.000000656 0.000006749 0.000000501 -0.000001376 -0.000004236 -0.000008631 236.22389999999984 AuxInfo=1/0/N:10,11,8,9,7,13,12,15,14,5,6,4,3,2,1/E:(1,2)/CRV:8.3,9.3,11.1,12.1/rA:31SSOO1OO1CCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s8;s7;s7;s1;s2s12;s3s4s12;s5s6s13;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s1;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000164448 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H16O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.22389999999984 0 1 AuxInfo=1/0/N:10,11,8,9,7,13,12,15,14,5,6,4,3,2,1/E:(1,2)/CRV:8.3,9.3,11.1,12.1/rA:31SSOO1OO1CCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s8;s7;s7;s1;s2s12;s3s4s12;s5s6s13;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s1;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3481.inp" -scrdir="/scratch/" chk=000164448-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000164448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000133 0.000044 0.111767 0.030755 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.168626e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1252.6909991217 198 448 198 67 67 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 31 31 31 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 0 236.22389999999984 AuxInfo=1/0/N:10,11,8,9,7,13,12,15,14,5,6,4,3,2,1/E:(1,2)/CRV:8.3,9.3,11.1,12.1/rA:31SSOO1OO1CCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s8;s7;s7;s1;s2s12;s3s4s12;s5s6s13;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s1;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.517192 0.000000 3.348838 5.182734 0.000000 3.647586 4.760497 2.333565 0.000000 4.748576 3.469689 5.314886 3.446427 0.000000 3.144909 3.507833 4.776936 3.227799 2.314162 0.000000 6.818619 9.028154 3.855560 5.305857 8.707628 8.207681 0.000000 5.406284 7.552258 2.423237 4.262452 7.568333 7.020894 1.556770 0.000000 4.621948 6.579394 1.501041 2.774316 6.149422 5.695107 2.589137 1.529323 0.000000 7.714068 9.470983 4.482670 5.543583 8.802726 8.684895 1.549083 2.582177 3.132480 0.000000 7.014217 9.584299 4.475743 5.544498 8.983867 8.223764 1.548995 2.581330 3.153191 2.554297 0.000000 1.913942 2.851257 2.396646 2.468925 3.686455 3.060870 6.247863 4.798221 3.793266 6.809726 6.736530 0.000000 2.905783 1.902898 3.694912 2.876371 2.397425 2.491221 7.487414 6.107368 4.941832 7.840784 7.970820 1.541870 0.000000 2.819059 4.232442 1.382359 1.256022 3.956683 3.481537 5.018453 3.712025 2.450175 5.475939 5.445667 1.526185 2.526537 0.000000 3.381515 2.795988 4.443133 2.866619 1.386166 1.257209 8.027350 6.788116 5.442901 8.350059 8.260816 2.579852 1.523829 3.083787 0.000000 7.406820 9.667534 4.565576 6.265992 9.634169 9.083225 1.109902 2.142388 3.496861 2.158654 2.157996 6.932668 8.246179 5.837211 8.898631 0.000000 4.998786 7.522354 2.606576 4.618422 7.852280 7.001725 2.188431 1.106940 2.152436 3.528710 2.800954 4.775640 6.220267 3.905117 6.909907 2.458328 0.000000 5.681132 7.433833 2.630649 4.644889 7.733607 7.402012 2.188327 1.107258 2.154483 2.820369 3.526703 4.861688 6.122004 3.955531 7.007013 2.442657 1.779655 0.000000 4.593068 6.878371 2.117016 2.699086 6.131234 5.419133 2.895951 2.209693 1.104238 3.550599 2.875566 4.071108 5.173968 2.676503 5.387902 3.880355 2.540490 3.101725 0.000000 5.304877 6.748933 2.119160 2.729382 5.958516 5.910907 2.914572 2.209821 1.104229 2.871119 3.613897 4.141674 5.025818 2.723833 5.490330 3.883656 3.099205 2.528032 1.793073 0.000000 8.740803 10.572289 5.559192 6.551031 9.809474 9.683017 2.197467 3.536407 4.174252 1.105494 2.819365 7.897279 8.926728 6.544694 9.386185 2.473453 4.359743 3.789401 4.456664 3.926796 0.000000 7.506438 9.127037 4.315158 4.908906 8.091825 8.086586 2.210459 2.928422 2.905610 1.106427 2.809327 6.507119 7.393001 5.072805 7.748722 3.096452 3.927904 3.303161 3.169998 2.383124 1.780784 0.000000 7.846192 9.283713 4.523088 5.731176 8.821613 8.894258 2.207239 2.790613 3.403256 1.106246 3.524650 6.768524 7.749094 5.548712 8.418700 2.538645 3.798985 2.577868 4.094388 3.007649 1.787521 1.789826 0.000000 6.757631 9.238696 4.300024 4.903439 8.286568 7.569106 2.211005 2.922731 2.922341 2.815467 1.106407 6.420071 7.525993 5.031565 7.642576 3.096712 3.266494 3.932704 2.361385 3.253662 3.178475 2.617346 3.832216 0.000000 8.110829 10.675727 5.552397 6.547629 9.972755 9.255763 2.197478 3.536469 4.187881 2.814441 1.105547 7.831135 9.042289 6.516255 9.301079 2.476887 3.779431 4.357636 3.919973 4.510452 2.628048 3.161907 3.835867 1.781127 0.000000 6.632475 9.490172 4.519274 5.742590 9.139890 8.117683 2.206510 2.793026 3.443576 3.524267 1.106103 6.650568 7.982950 5.506606 8.276455 2.532899 2.558161 3.789146 3.062168 4.167898 3.836672 3.829742 4.384071 1.788977 1.787724 0.000000 2.417553 2.960049 2.482247 3.278742 4.498854 4.097749 6.216288 4.691603 3.968084 6.789148 6.913308 1.101885 2.172973 2.158728 3.512935 6.764940 4.647262 4.525571 4.486298 4.325436 7.886872 6.635079 6.599560 6.756514 7.996982 6.825041 0.000000 3.870566 2.421041 3.831363 2.966185 2.405635 3.313920 7.451786 6.128546 4.955651 7.599458 8.077166 2.172019 1.101835 2.757136 2.138561 8.222462 6.418523 6.017527 5.334608 4.813210 8.681067 7.118002 7.397178 7.630371 9.111733 8.229222 2.510248 0.000000 1.399577 3.661742 3.958355 3.396725 3.991216 1.968071 7.358478 6.073741 5.028277 8.146928 7.358402 2.420050 2.843565 3.046712 2.629175 8.086641 5.779496 6.490419 4.764627 5.588096 9.148022 7.764943 8.385465 6.903090 8.430317 7.033571 3.314918 3.879616 0.000000 2.571542 1.397956 5.054023 4.882178 4.157602 3.329185 8.858474 7.363052 6.486638 9.516605 9.279441 2.734697 2.408140 4.214167 3.097132 9.448244 7.136447 7.360436 6.666094 6.875217 10.603668 9.241453 9.435102 8.981881 10.384478 9.029440 2.918288 3.301867 2.843045 0.000000 5.275937 4.254946 5.982221 3.927535 0.995702 2.393032 9.221847 8.165417 6.698109 9.312409 9.355330 4.452546 3.271110 4.607926 1.959958 10.191675 8.435935 8.430053 6.535069 6.512120 10.277623 8.535365 9.420530 8.577079 10.312718 9.503760 5.352756 3.388116 4.301579 4.798688 0.000000 C9H16O4S2 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 0 236.22389999999984 AuxInfo=1/0/N:10,11,8,9,7,13,12,15,14,5,6,4,3,2,1/E:(1,2)/CRV:8.3,9.3,11.1,12.1/rA:31SSOO1OO1CCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s8;s7;s7;s1;s2s12;s3s4s12;s5s6s13;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s1;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9189399 0.1820151 0.1735465 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 41402 LenC2= 7250 LenP2D= 22567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.51D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 188 188 188 188 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1448.24161552866 -1448.09502942459 0.146586104075 -1448.42940657275 -0.334377148161 -1448.38952241289 0.039884159854 -1448.57140336477 -0.181880951874 -1448.60799543079 -0.036592066024 -1448.60816634236 -0.000170911568 -1448.60891993282 -0.000753590458 -1448.60894563025 -0.000025697432 -1448.60894874509 -0.000003114835 -1448.60899438364 -0.000045638556 -1448.60899455810 -0.000000174455 -1448.60899441029 0.000000147807 -1448.60899473912 -0.000000328830 -1448.60899476488 -0.000000025761 -1448.60899476551 -0.000000000633 -1448.60899476553 -0.000000000018 -1448.60899476559 -0.000000000057 -1448.60899477 18 1.443361891384e+03 -5.923634200518e+03 1.778972315247e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024002. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.14D-15 1.04D-09 XBig12= 2.00D+02 4.36D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.14D-15 1.04D-09 XBig12= 1.04D+02 3.31D+00. 93 vectors produced by pass 2 Test12= 9.14D-15 1.04D-09 XBig12= 5.74D-01 7.96D-02. 93 vectors produced by pass 3 Test12= 9.14D-15 1.04D-09 XBig12= 4.33D-04 2.12D-03. 59 vectors produced by pass 4 Test12= 9.14D-15 1.04D-09 XBig12= 6.16D-08 1.92D-05. 10 vectors produced by pass 5 Test12= 9.14D-15 1.04D-09 XBig12= 3.03D-12 1.60D-07. 3 vectors produced by pass 6 Test12= 9.14D-15 1.04D-09 XBig12= 6.80D-16 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 444 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.819 1.318 139.548 5.172 -3.138 124.955 232.898 -0.125 272.126 8.785 -10.511 240.945 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1434.200S Mon Sep 4 17:14:23 2017 -88.09564 -88.09308 -18.82551 -18.81817 -18.78441 -18.77545 -10.05952 -10.04457 -9.97663 -9.97515 -9.96021 -9.91416 -9.90371 -9.88903 -9.88824 -7.69742 -7.69506 -5.72070 -5.71804 -5.71614 -5.71327 -5.70591 -5.70432 -1.03490 -1.02175 -0.95307 -0.94428 -0.78879 -0.74598 -0.71397 -0.68204 -0.65469 -0.62765 -0.61993 -0.59141 -0.55221 -0.51476 -0.50227 -0.48362 -0.46555 -0.44666 -0.42987 -0.42623 -0.42403 -0.40953 -0.40267 -0.39000 -0.38693 -0.37279 -0.36059 -0.35783 -0.35279 -0.34700 -0.33734 -0.32469 -0.31758 -0.30959 -0.30442 -0.29412 -0.29131 -0.28886 -0.28351 -0.26804 -0.25448 -0.24516 -0.22116 -0.21533 -0.07957 -0.07710 -0.00369 0.00420 0.02438 0.03014 0.04109 0.04301 0.07401 0.09463 0.09856 0.10066 0.11538 0.12256 0.13052 0.13466 0.13971 0.14270 0.14755 0.16063 0.16644 0.16858 0.17966 0.18846 0.18979 0.19701 0.19855 0.21011 0.21964 0.22319 0.24152 0.25438 0.26020 0.27916 0.28429 0.29594 0.31561 0.32444 0.32480 0.33965 0.34324 0.34433 0.35534 0.36131 0.37614 0.37908 0.38566 0.42129 0.42944 0.43229 0.43719 0.44563 0.45914 0.46703 0.47061 0.47495 0.49026 0.49413 0.50680 0.51314 0.53086 0.55182 0.56787 0.58426 0.60068 0.60493 0.61724 0.64019 0.65383 0.70189 0.72866 0.75291 0.77191 0.78832 0.81214 0.83038 0.85351 0.87121 0.89990 0.90682 0.92354 0.93765 0.94260 0.94454 0.97733 0.98559 1.00505 1.02460 1.03948 1.04726 1.05247 1.05980 1.06717 1.09903 1.10892 1.12446 1.14325 1.18252 1.18640 1.20987 1.26621 1.30081 1.31440 1.37096 1.61215 1.65159 1.67997 1.74932 5.10774 5.11666 5.13446 5.13880 5.14466 5.17964 7.36633 7.40698 22.35952 22.41092 22.47302 22.54916 22.55397 22.61810 22.62077 22.64088 22.65980 41.44496 41.49501 41.51928 41.54230 191.59196 191.64514 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 S S O O O O C C C C C C C C C H H H H H H H H H H H H H H H H 0.010466 0.055105 -0.247646 -0.232000 -0.394705 -0.247951 -0.036607 -0.412567 -0.292173 -0.711177 -0.707528 -0.619383 -0.618040 0.355204 0.332510 0.209466 0.220913 0.215540 0.244128 0.241753 0.217093 0.211181 0.215947 0.209221 0.216413 0.217938 0.344271 0.332679 0.157559 0.125986 0.386405 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 S S O O O O C C C C C C C C C 0.168025 0.181091 -0.247646 -0.232000 -0.008300 -0.247951 0.172858 0.023886 0.193708 -0.066955 -0.063956 -0.275112 -0.285361 0.355204 0.332510 0.00000 1.02652085e+00 2.12000149e-01 -2.65414572e-01 1.72818519e+02 1.31811126e+00 1.39548132e+02 5.17193587e+00 -3.13782567e+00 1.24955413e+02 -9.7250 0.0018 0.0020 0.0024 4.9339 7.5989 19.1090 24.0276 42.2540 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2684 23.9582 42.1680 50.2078 80.8794 98.5608 102.3081 119.0038 139.8695 155.5965 169.7320 209.7007 215.8454 228.4182 238.4449 267.9646 300.3295 305.0333 339.0834 355.0946 356.3620 387.6970 458.0920 508.0553 550.3424 561.7446 570.1037 646.5851 668.1092 689.7205 712.3137 752.6656 774.8300 791.9225 829.5556 856.4870 897.5810 915.0799 936.0850 946.5458 951.9095 971.7016 986.4451 1022.2782 1053.7899 1093.2441 1135.9818 1145.1915 1147.7868 1192.9402 1208.0661 1210.0822 1222.9418 1262.3231 1280.9927 1283.4489 1290.9886 1332.8252 1338.1905 1368.3708 1380.1828 1381.0669 1399.7938 1462.6566 1465.1077 1478.6070 1481.0753 1485.9883 1491.0585 1612.2841 1629.9018 2285.3856 2319.8203 2969.5249 2971.0696 2974.2296 2992.8991 3015.3558 3043.6251 3062.6013 3069.5615 3070.6479 3074.1703 3080.5193 3086.4117 3088.1130 3518.5446 3.9286 3.6035 6.7521 6.4030 5.9804 2.8772 4.2724 4.0061 6.8349 5.9116 7.7139 4.5812 1.2087 4.3244 1.1360 5.9544 6.7532 5.8807 2.8869 1.2033 2.0465 2.8126 1.1025 3.0198 3.8715 2.7401 2.6747 2.6029 3.3532 5.8399 3.3306 3.5710 1.1740 2.8909 2.6139 2.2288 3.1685 1.1933 1.9115 3.5098 1.2817 2.1958 1.7663 1.9390 3.7201 2.0903 2.1931 2.2061 1.7730 1.9327 1.1886 1.2124 1.2050 1.4109 1.1202 1.5358 1.8469 1.4631 1.3744 2.0422 1.4533 1.2222 1.2205 1.0887 1.0444 1.0558 1.0804 1.0514 1.0542 10.1087 7.8208 1.0396 1.0368 1.0797 1.0356 1.0365 1.0641 1.0567 1.1021 1.0998 1.0996 1.0990 1.0989 1.0847 1.0860 1.1079 1.0640 0.0008 0.0012 0.0071 0.0095 0.0230 0.0165 0.0263 0.0334 0.0788 0.0843 0.1309 0.1187 0.0332 0.1329 0.0381 0.2519 0.3589 0.3224 0.1956 0.0894 0.1531 0.2491 0.1363 0.4593 0.6909 0.5094 0.5122 0.6411 0.8819 1.6368 0.9957 1.1919 0.4153 1.0682 1.0598 0.9633 1.5040 0.5887 0.9869 1.8528 0.6843 1.2215 1.0127 1.1939 2.4340 1.4720 1.6674 1.7046 1.3762 1.6205 1.0220 1.0460 1.0618 1.3246 1.0830 1.4905 1.8136 1.5313 1.4502 2.2529 1.6311 1.3735 1.4090 1.3722 1.3208 1.3600 1.3963 1.3679 1.3809 15.4821 12.2412 3.1990 3.2875 5.6095 5.3858 5.4020 5.6157 5.6607 6.0152 6.0779 6.1042 6.1053 6.1188 6.0648 6.0952 6.2250 7.7610 0.1933 0.0569 0.6639 1.3377 2.4191 0.5324 0.4693 2.3847 0.3952 2.8634 4.1814 6.8668 0.0473 3.3618 0.9276 0.4778 13.5084 21.2430 1.4459 7.1190 0.2966 0.6808 86.3933 56.1651 11.1508 21.8370 46.7386 115.1198 27.1583 21.1649 27.4009 3.5484 2.8825 5.8958 7.6584 34.3746 11.7392 2.3476 62.2683 37.2897 0.3769 16.4697 0.2372 15.3514 107.3734 203.5877 156.1989 157.0856 7.0791 8.0768 15.3005 3.6930 14.3924 4.0694 1.9606 5.0683 152.9586 1.9649 2.9552 55.8132 1.2043 21.4483 14.2487 6.1637 1.5106 3.3874 13.5802 11.6310 18.3126 193.8897 190.4421 69.9115 59.7520 15.3594 37.2481 18.3722 26.1519 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