Gaussian 09 GINC-KIMIK2035 CBGUSER 000292052 EM64L-G09RevD.01 10-Apr-2018 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 254.2422999999999 0 1 AuxInfo=1/0/N:11,9,19,13,12,10,8,14,15,16,17,5,7,18,4,6,3,2,1/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:36S1ONC3C3C3C3C3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s6;s4;s3;s5;s5;s8;s10s12;s7;s7;s14;s15;s2s16s17;s2;s8;s9;s9;s9;s10;s11;s11;s11;s12;s14;s15;s13;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9574.inp" -scrdir="/scratch/" chk=000292052.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 000292052 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 32 16 14 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 1 1 1 31.9720718 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R36 R37 1 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 19 19 19 6 18 19 4 6 9 5 8 10 11 7 14 15 12 20 21 22 23 13 24 25 26 27 13 28 31 16 29 17 30 18 32 18 33 34 35 36 1.6632 1.3735 1.4493 1.4584 1.3576 1.4832 1.4122 1.4033 1.4043 1.491 1.4732 1.4037 1.4097 1.3956 1.0894 1.1035 1.1042 1.1046 1.3962 1.0892 1.1066 1.0972 1.0965 1.3987 1.0883 1.0893 1.3966 1.094 1.3874 1.0908 1.4011 1.0849 1.4129 1.0876 1.0982 1.094 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 18 4 4 6 3 3 5 4 4 10 1 1 3 6 6 14 4 4 12 3 3 3 21 21 22 5 5 13 5 5 5 25 25 26 8 8 13 10 10 12 7 7 16 7 7 17 14 14 18 15 15 18 2 2 16 2 2 2 34 34 35 2 3 3 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 6 9 9 5 8 8 10 11 11 3 7 7 14 15 15 12 20 20 21 22 23 22 23 23 13 24 24 25 26 27 26 27 27 13 28 28 12 31 31 16 29 29 17 30 30 18 32 32 18 33 33 16 17 17 34 35 36 35 36 36 118.0218 120.9564 115.124 123.9191 120.6791 118.0084 121.2992 117.9849 121.6797 120.3261 119.5802 119.5841 120.8316 119.1337 120.8776 119.8691 119.5099 120.1453 120.3349 110.7988 111.4613 110.3452 108.5396 107.9597 107.609 120.9184 119.4491 119.6288 109.8699 112.8084 112.5078 106.8232 107.1243 107.3887 119.9317 119.898 120.1672 120.3505 119.7727 119.8751 120.5874 119.7789 119.6333 120.5029 119.7253 119.7667 118.5485 119.7998 121.6441 118.6613 121.8965 119.437 125.6142 112.5801 121.8052 101.709 110.3165 110.3073 110.9647 111.059 112.0301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 18 18 18 6 6 9 9 4 4 9 9 4 4 4 6 6 6 3 3 8 8 3 3 5 5 4 4 11 11 4 4 4 10 10 10 1 1 3 3 6 6 15 15 6 6 14 14 4 4 20 20 5 5 24 24 8 8 28 28 7 7 29 29 7 7 30 30 14 14 32 32 15 15 33 33 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 19 19 19 4 4 4 4 6 6 6 6 9 9 9 9 9 9 5 5 5 5 8 8 8 8 10 10 10 10 11 11 11 11 11 11 7 7 7 7 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 16 17 34 35 36 5 8 5 8 1 7 1 7 21 22 23 21 22 23 10 11 10 11 12 20 12 20 13 24 13 24 25 26 27 25 26 27 14 15 14 15 16 29 16 29 17 30 17 30 13 28 13 28 12 31 12 31 10 31 10 31 18 32 18 32 18 33 18 33 2 17 2 17 2 16 2 16 2.4903 -177.7797 178.8829 61.084 -63.2137 -82.8899 98.4227 96.8601 -81.8273 -3.0019 177.7368 177.2709 -1.9904 -82.9124 156.1042 36.6017 96.8293 -24.1542 -143.6567 -177.8117 3.2979 0.8321 -178.0583 177.8711 -3.2721 -0.8078 178.049 -0.331 -179.6336 178.5751 -0.7276 70.9383 -169.9952 -48.3139 -107.9265 11.14 132.8213 -57.0809 118.9385 122.1803 -61.8003 178.0424 -1.7283 1.9821 -177.7886 -177.5558 1.6228 -1.5655 177.6131 0.2671 179.6303 -178.5875 0.7757 -0.189 -179.7057 179.1124 -0.4043 0.2245 179.7407 -179.137 0.3793 -1.2886 179.6968 178.4824 -0.5322 0.4754 179.6462 -178.7028 0.468 179.8948 0.1882 -1.1097 179.1837 -179.5267 0.215 1.2817 -178.9766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 216 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 36 36 36 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= 11628 NPrTT= 58419 LenC2= 10082 LenP2D= 32171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.21D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00447 0.00887 0.01040 0.01075 0.01298 0.01553 0.01758 0.01848 0.01987 0.02011 0.02037 0.02058 0.02070 0.02076 0.02088 0.02092 0.02096 0.02104 0.02117 0.02122 0.02128 0.02135 0.02149 0.02221 0.02491 0.04063 0.07134 0.07200 0.07325 0.07413 0.09896 0.10605 0.14472 0.15396 0.15898 0.15995 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16045 0.16051 0.16077 0.16284 0.16537 0.21903 0.22014 0.22517 0.22668 0.23769 0.24138 0.24410 0.24599 0.24943 0.25011 0.25213 0.26598 0.28043 0.30550 0.32843 0.33043 0.33116 0.33269 0.33325 0.33896 0.34007 0.34115 0.34137 0.34339 0.34378 0.34420 0.34728 0.34853 0.34895 0.34902 0.34985 0.35067 0.35219 0.35607 0.37543 0.38447 0.39868 0.40850 0.41524 0.41545 0.41856 0.44292 0.44467 0.44960 0.45188 0.45740 0.45773 0.46436 0.47426 0.49328 0.52774 0.59202 RFO step: Lambda=-1.34616318D-07. 1 2 0.00107458 0.00000098 0.00000072 0.00000014 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 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 3.25605 2.64620 2.77080 2.75625 2.61813 2.80614 2.68916 2.66982 2.67830 2.86226 2.82441 2.67917 2.69561 2.66574 2.07095 2.09098 2.07685 2.08634 2.66996 2.07219 2.09187 2.08452 2.08980 2.67067 2.06979 2.07049 2.66295 2.06873 2.65369 2.07062 2.68169 2.06711 2.68005 2.06754 2.07805 2.09190 2.09233 2.05355 2.10515 2.00139 2.17043 2.09440 2.07365 2.11371 2.05281 2.11980 2.11024 2.13036 2.09078 2.06149 2.09414 2.12467 2.06103 2.10004 2.08110 2.10157 1.94163 1.92613 1.90312 1.90394 1.88473 1.90348 2.12298 2.07177 2.08843 1.92249 1.93887 1.95484 1.88974 1.86697 1.88828 2.08470 2.09553 2.10290 2.09211 2.09345 2.09762 2.12027 2.06490 2.09791 2.11397 2.09050 2.07792 2.08516 2.08332 2.11463 2.09219 2.11995 2.07099 2.17638 2.01343 2.09335 1.83377 1.94166 1.94219 1.91550 1.91508 1.91415 0.01392 -3.11993 3.13169 1.06005 -1.08009 -1.38007 1.81819 1.87605 -1.20887 -0.15556 2.95006 2.85990 -0.31766 -1.29237 2.87488 0.78445 1.96864 -0.14729 -2.23773 -3.08898 0.07990 -0.00538 -3.11970 3.08999 -0.08459 0.00572 3.11433 0.00313 -3.13660 3.11760 -0.02213 1.19288 -2.99649 -0.88268 -1.92054 0.17327 2.28708 -0.76196 2.29017 2.41475 -0.81630 3.08094 -0.04491 0.02559 -3.10026 -3.05745 0.04076 -0.00369 3.09452 -0.00359 3.12699 -3.11181 0.01877 -0.00118 -3.14049 3.13853 -0.00078 0.00134 3.14065 -3.12919 0.01012 -0.02558 3.12922 3.09998 -0.02841 -0.01780 3.11271 -3.11632 0.01420 -3.13011 0.00341 -0.00196 3.13156 -3.13099 0.01795 0.02137 -3.11287 0.00001 0.00014 -0.00002 0.00004 -0.00017 0.00000 -0.00005 -0.00001 -0.00002 0.00005 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00005 0.00002 0.00002 0.00000 -0.00004 0.00004 0.00003 0.00000 -0.00003 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 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0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00012 0.00001 0.00013 -0.00010 0.00004 0.00007 -0.00001 -0.00011 0.00012 0.00014 -0.00006 -0.00005 0.00014 -0.00019 0.00006 -0.00003 -0.00008 0.00012 -0.00015 -0.00005 0.00007 0.00002 0.00001 0.00011 -0.00002 0.00003 0.00000 -0.00011 -0.00006 -0.00013 0.00019 0.00009 0.00004 -0.00002 0.00000 0.00002 0.00003 -0.00005 0.00002 -0.00001 0.00009 -0.00008 -0.00007 0.00008 0.00000 -0.00003 -0.00008 0.00011 0.00004 -0.00011 0.00008 0.00006 -0.00008 0.00002 0.00002 0.00005 0.00007 0.00000 -0.00003 -0.00010 0.00009 0.00013 -0.00019 -0.00022 -0.00018 0.00026 0.00009 0.00003 -0.00014 0.00018 0.00104 0.00042 0.00129 0.00187 0.00199 0.00184 0.00165 0.00177 0.00162 -0.00003 0.00036 0.00015 0.00053 0.00002 0.00011 -0.00015 -0.00006 -0.00004 -0.00002 -0.00043 -0.00040 -0.00024 -0.00011 -0.00020 0.00016 0.00028 0.00020 -0.00046 -0.00027 -0.00131 -0.00113 0.00012 -0.00002 -0.00005 -0.00019 -0.00010 0.00015 0.00009 0.00034 0.00004 0.00006 -0.00005 -0.00003 -0.00007 0.00006 -0.00009 0.00004 0.00007 -0.00006 0.00005 -0.00008 -0.00003 -0.00015 0.00011 -0.00001 -0.00005 0.00007 -0.00029 -0.00018 0.00012 0.00008 0.00024 0.00020 -0.00007 -0.00004 -0.00019 -0.00015 3.25602 2.64647 2.77076 2.75632 2.61789 2.80611 2.68910 2.66978 2.67826 2.86242 2.82451 2.67912 2.69557 2.66573 2.07096 2.09099 2.07684 2.08635 2.66996 2.07220 2.09184 2.08447 2.08978 2.67068 2.06978 2.07048 2.66297 2.06873 2.65374 2.07061 2.68169 2.06709 2.67996 2.06755 2.07804 2.09191 2.09235 2.05358 2.10503 2.00140 2.17055 2.09430 2.07369 2.11378 2.05280 2.11969 2.11036 2.13049 2.09072 2.06144 2.09429 2.12448 2.06109 2.10001 2.08102 2.10169 1.94148 1.92608 1.90319 1.90396 1.88475 1.90358 2.12296 2.07179 2.08843 1.92239 1.93881 1.95470 1.88993 1.86705 1.88832 2.08467 2.09554 2.10292 2.09214 2.09340 2.09764 2.12026 2.06499 2.09783 2.11389 2.09058 2.07792 2.08513 2.08324 2.11474 2.09223 2.11984 2.07107 2.17645 2.01335 2.09336 1.83379 1.94171 1.94226 1.91551 1.91505 1.91405 0.01401 -3.11980 3.13150 1.05983 -1.08027 -1.37981 1.81828 1.87608 -1.20901 -0.15539 2.95111 2.86032 -0.31637 -1.29050 2.87687 0.78629 1.97029 -0.14553 -2.23611 -3.08900 0.08025 -0.00523 -3.11916 3.09001 -0.08448 0.00557 3.11427 0.00309 -3.13661 3.11718 -0.02253 1.19263 -2.99661 -0.88288 -1.92039 0.17355 2.28728 -0.76242 2.28989 2.41344 -0.81743 3.08106 -0.04493 0.02554 -3.10045 -3.05755 0.04091 -0.00360 3.09486 -0.00355 3.12705 -3.11186 0.01874 -0.00124 -3.14043 3.13844 -0.00074 0.00141 3.14059 -3.12914 0.01004 -0.02561 3.12907 3.10009 -0.02842 -0.01785 3.11279 -3.11661 0.01402 -3.12999 0.00348 -0.00172 3.13175 -3.13107 0.01792 0.02118 -3.11303 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000022 0.005697 0.001075 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.883015e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 19 19 19 6 18 19 4 6 9 5 8 10 11 7 14 15 12 20 21 22 23 13 24 25 26 27 13 28 31 16 29 17 30 18 32 18 33 34 35 36 1.723 1.4003 1.4662 1.4585 1.3855 1.4849 1.423 1.4128 1.4173 1.5146 1.4946 1.4178 1.4265 1.4106 1.0959 1.1065 1.099 1.104 1.4129 1.0966 1.107 1.1031 1.1059 1.4133 1.0953 1.0957 1.4092 1.0947 1.4043 1.0957 1.4191 1.0939 1.4182 1.0941 1.0997 1.107 1.1072 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 18 4 4 6 3 3 5 4 4 10 1 1 3 6 6 14 4 4 12 3 3 3 21 21 22 5 5 13 5 5 5 25 25 26 8 8 13 10 10 12 7 7 16 7 7 17 14 14 18 15 15 18 2 2 16 2 2 2 34 34 35 2 3 3 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 6 9 9 5 8 8 10 11 11 3 7 7 14 15 15 12 20 20 21 22 23 22 23 23 13 24 24 25 26 27 26 27 27 13 28 28 12 31 31 16 29 29 17 30 30 18 32 32 18 33 33 16 17 17 34 35 36 35 36 36 117.6599 120.6162 114.6713 124.3562 120.0005 118.8111 121.1068 117.6175 121.4559 120.9079 122.0604 119.7929 118.1147 119.9856 121.7347 118.0882 120.3235 119.2381 120.4112 111.2474 110.3591 109.0408 109.0878 107.9873 109.0612 121.638 118.7036 119.6584 110.1507 111.0891 112.0039 108.274 106.9692 108.1906 119.4443 120.0651 120.4876 119.8692 119.9458 120.1849 121.4823 118.3101 120.2015 121.1213 119.777 119.0559 119.4708 119.3652 121.1596 119.8736 121.4645 118.659 124.6975 115.3611 119.9399 105.0675 111.2489 111.2794 109.7503 109.7258 109.6727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 18 18 18 6 6 9 9 4 4 9 9 4 4 4 6 6 6 3 3 8 8 3 3 5 5 4 4 11 11 4 4 4 10 10 10 1 1 3 3 6 6 15 15 6 6 14 14 4 4 20 20 5 5 24 24 8 8 28 28 7 7 29 29 7 7 30 30 14 14 32 32 15 15 33 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 18 18 19 19 19 4 4 4 4 6 6 6 6 9 9 9 9 9 9 5 5 5 5 8 8 8 8 10 10 10 10 11 11 11 11 11 11 7 7 7 7 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 16 17 34 35 36 5 8 5 8 1 7 1 7 21 22 23 21 22 23 10 11 10 11 12 20 12 20 13 24 13 24 25 26 27 25 26 27 14 15 14 15 16 29 16 29 17 30 17 30 13 28 13 28 12 31 12 31 10 31 10 31 18 32 18 32 18 33 18 33 2 17 2 17 2 16 2 0.7973 -178.7588 179.4325 60.7363 -61.8847 -79.0723 104.1749 107.4896 -69.2632 -8.9132 169.0261 163.8604 -18.2003 -74.0474 164.7187 44.9454 112.7945 -8.4394 -128.2127 -176.9853 4.5778 -0.3084 -178.7454 177.0433 -4.8466 0.3277 178.4379 0.1795 -179.7137 178.6254 -1.2677 68.3467 -171.6865 -50.574 -110.0391 9.9277 131.0402 -43.6572 131.2169 138.3552 -46.7707 176.525 -2.5731 1.466 -177.6321 -175.1789 2.3354 -0.2112 177.3032 -0.2058 179.1633 -178.2936 1.0755 -0.0674 -179.9367 179.8248 -0.0446 0.0769 179.9459 -179.2894 0.5796 -1.4654 179.291 177.6158 -1.6277 -1.0201 178.3454 -178.552 0.8134 -179.3418 0.1953 -0.1122 179.4249 -179.3926 1.0286 1.2242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.2422999999999 AuxInfo=1/0/N:11,9,19,13,12,10,8,14,15,16,17,5,7,18,4,6,3,2,1/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:36S1ONC3C3C3C3C3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s6;s4;s3;s5;s5;s8;s10s12;s7;s7;s14;s15;s2s16s17;s2;s8;s9;s9;s9;s10;s11;s11;s11;s12;s14;s15;s13;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.583034 0.000000 2.615065 6.438028 0.000000 2.936162 7.872265 1.458358 0.000000 3.456048 8.599969 2.494530 1.412185 0.000000 1.663211 5.620280 1.357590 2.450852 3.280069 0.000000 2.712192 4.148053 2.462411 3.810714 4.612580 1.473206 0.000000 3.622019 8.687210 2.453216 1.403329 2.454114 3.352774 4.670975 0.000000 4.025074 6.248046 1.483196 2.482627 3.399474 2.508018 2.940807 3.226740 0.000000 4.451335 9.987265 3.760984 2.414010 1.404298 4.557141 5.951352 2.800532 4.593167 0.000000 3.673575 8.136451 2.940250 2.535543 1.491015 3.415939 4.474973 3.826266 3.705118 2.511894 0.000000 4.581591 10.057223 3.736657 2.417967 2.824484 4.609715 5.994602 1.395633 4.469715 2.424686 4.315200 0.000000 4.931753 10.640805 4.242283 2.784786 2.436449 5.097541 6.534466 2.419102 5.028148 1.396197 3.799496 1.398667 0.000000 3.245712 3.703914 3.538478 4.803988 5.758105 2.480775 1.403696 5.388409 3.988063 7.018876 5.769409 6.720204 7.432273 0.000000 3.788999 3.601068 3.139449 4.507063 5.056321 2.507833 1.409702 5.568989 3.175556 6.457615 4.556819 6.859551 7.235601 2.434867 0.000000 4.552842 2.467916 4.758796 6.105164 7.018156 3.769884 2.432317 6.721595 4.940594 8.323793 6.880200 8.074924 8.787042 1.396649 2.816828 0.000000 4.948507 2.317952 4.460370 5.864519 6.440232 3.779489 2.428493 6.862121 4.301524 7.842675 5.880356 8.185352 8.611533 2.813264 1.387392 2.458788 0.000000 5.243225 1.373494 5.111318 6.533082 7.289787 4.253015 2.780714 7.344630 5.051772 8.665652 6.908266 8.707540 9.292167 2.404970 2.408602 1.401053 1.412860 0.000000 7.320990 1.449273 7.418730 8.831956 9.663880 6.519393 5.075311 9.508298 7.302125 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1.22740 0.97714 1.00891 1.05790 0.88364 1.80803 1.79672 1.79293 0.21018 0.21242 0.21285 0.81321 0.65890 0.61602 0.85368 0.72884 0.38340 1.13228 0.85938 0.94378 0.89067 0.99112 1.17563 1.28483 0.16606 0.35484 0.45909 1.15918 0.83101 0.81734 0.73726 0.96373 1.16120 0.95837 0.07656 0.40453 0.02453 1.17436 0.81388 0.75785 0.37521 0.79291 0.94020 0.84350 -0.12805 -0.05447 0.18159 1.17438 0.81387 0.76139 0.36276 0.92219 0.89746 0.77368 -0.13710 -0.12756 0.15826 1.17444 0.81386 0.76409 0.61005 0.91443 0.74451 0.91026 0.23291 0.30287 0.08522 1.17428 0.81388 0.75154 0.38510 0.89619 0.90873 0.82916 -0.17862 -0.21295 0.17925 1.17436 0.81400 0.75525 0.51649 0.92943 0.91685 0.78333 0.05874 0.13970 0.24597 1.17425 0.81431 0.73246 0.72536 0.96230 0.95146 0.77550 0.21483 0.20739 0.10536 1.17436 0.81402 0.75367 0.53559 0.91868 0.92608 0.78479 0.08483 0.17279 0.24499 1.17414 0.81427 0.72284 0.72659 0.93116 0.88967 0.93284 0.23722 0.16604 0.22899 1.17437 0.81414 0.75476 0.51685 0.91871 0.92744 0.77995 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17.8500 27.4555 -1.3851 -50.4028 -19.5614 9.4634 9.8050 6.2805 15.1641 -6714.5831 -846.4528 -750.5867 -206.9962 -57.5568 85.0166 -33.2036 -69.1629 -41.4181 -1383.1284 -1565.2396 -272.3455 -46.4618 -20.1141 19.2470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.2422999999999 AuxInfo=1/0/N:11,9,19,13,12,10,8,14,15,16,17,5,7,18,4,6,3,2,1/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:36S1ONC3C3C3C3C3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s6;s4;s3;s5;s5;s8;s10s12;s7;s7;s14;s15;s2s16s17;s2;s8;s9;s9;s9;s10;s11;s11;s11;s12;s14;s15;s13;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.724558 0.000000 2.724443 6.534138 0.000000 3.057021 7.953858 1.458544 0.000000 3.553254 8.542809 2.495598 1.423044 0.000000 1.723028 5.737496 1.385453 2.470850 3.263855 0.000000 2.786005 4.245198 2.470822 3.819140 4.543821 1.494615 0.000000 3.786092 8.909259 2.471743 1.412806 2.469504 3.430885 4.777767 0.000000 4.113598 6.367399 1.484945 2.478007 3.481781 2.539013 2.956711 3.127907 0.000000 4.563320 9.957455 3.772671 2.429750 1.417294 4.564524 5.916795 2.810347 4.654495 0.000000 3.719440 7.904554 2.944641 2.562958 1.514642 3.352218 4.301470 3.862785 3.875031 2.551117 0.000000 4.756054 10.271911 3.771110 2.449157 2.860218 4.694478 6.102960 1.410647 4.409883 2.445894 4.374622 0.000000 5.085719 10.743153 4.275959 2.818696 2.470981 5.154890 6.583603 2.438698 5.039439 1.412881 3.857978 1.413258 0.000000 3.232066 3.757717 3.660736 4.944170 5.764357 2.522298 1.417756 5.704178 4.108650 7.080274 5.586777 7.036535 7.637514 0.000000 3.964179 3.681014 3.054747 4.407082 4.903208 2.551756 1.426454 5.523977 3.091356 6.320104 4.347360 6.813703 7.150929 2.439095 0.000000 4.571678 2.497406 4.868584 6.227939 6.993075 3.826181 2.466276 7.028744 5.062047 8.351732 6.648962 8.384267 8.971955 1.409174 2.826038 0.000000 5.107794 2.381905 4.426158 5.804344 6.289180 3.839363 2.465236 6.882195 4.278191 7.705524 5.627549 8.195502 8.553888 2.820199 1.404271 2.456438 0.000000 5.362075 1.400309 5.177646 6.590278 7.216368 4.340536 2.848033 7.540625 5.131745 8.625277 6.665081 8.898216 9.378636 2.442795 2.442803 1.419088 1.418222 0.000000 7.390348 1.466244 7.535960 8.949254 9.623625 6.612536 5.152358 9.804415 7.446833 11.022226 9.064462 11.179578 11.734370 4.299907 4.894299 2.891843 3.726180 2.452960 0.000000 3.979747 8.695648 2.672080 2.170142 3.453759 3.513196 4.705893 1.095900 3.068552 3.905875 4.731679 2.180831 3.436489 5.447653 5.561685 6.740008 6.836331 7.349159 9.492935 0.000000 4.791993 6.580114 2.149489 2.879700 3.489004 3.225342 3.526256 3.699447 1.106499 4.631665 3.636647 4.801225 5.189365 4.807518 3.232899 5.626745 4.354104 5.437414 7.796734 3.867315 0.000000 4.331682 5.462214 2.132712 3.403560 4.434794 2.656393 2.522705 4.013114 1.099024 5.675147 4.651225 5.363328 6.069163 3.475076 2.591447 4.243218 3.561424 4.278355 6.495611 3.749407 1.796536 0.000000 4.662982 7.251194 2.119832 2.628621 3.788757 3.282561 3.866631 2.753054 1.104045 4.718886 4.522525 3.957721 4.798646 4.864057 4.149751 5.856007 5.282197 6.035499 8.254081 2.483668 1.788225 1.794238 0.000000 5.257671 10.544989 4.658414 3.423342 2.168871 5.354324 6.638311 3.906900 5.532208 1.096557 2.742942 3.437661 2.175304 7.829366 6.923734 9.055551 8.269481 9.249780 11.649637 5.002392 5.365929 6.542129 5.683390 0.000000 3.015181 7.438094 3.061323 2.929969 2.162108 2.983060 3.870810 4.239069 4.223163 3.210927 1.106970 4.857391 4.440689 5.014794 4.074352 6.072737 5.300950 6.192220 8.507451 5.006998 4.179683 4.822367 4.971533 3.408491 0.000000 4.651604 8.761085 4.022043 3.471288 2.171008 4.441370 5.348343 4.638335 4.862446 2.653234 1.103079 4.879685 4.063258 6.621679 5.285289 7.636997 6.490035 7.578840 9.952908 5.599948 4.486827 5.673311 5.453131 2.385331 1.791070 0.000000 4.121782 7.232761 2.789844 2.842768 2.184548 3.296938 3.940350 4.202045 3.359469 3.350655 1.105875 4.909397 4.565334 5.316756 3.668886 6.237990 4.888369 6.057920 8.482913 4.936788 2.897725 4.050815 4.143045 3.608799 1.778457 1.789240 0.000000 5.540632 11.055383 4.646782 3.441032 3.955457 5.538782 6.919236 2.176622 5.156041 3.442004 5.469773 1.095286 2.183491 7.745423 7.700246 9.095192 9.056891 9.685741 11.899511 2.514180 5.618923 6.047323 4.528317 4.346668 5.928334 5.955564 5.987206 0.000000 2.913958 4.663866 3.903069 5.003721 5.903367 2.704675 2.163459 5.569394 4.545291 7.111431 5.920468 6.844569 7.527077 1.094725 3.426479 2.176290 3.914379 3.438380 4.966590 5.231645 5.387863 4.027439 5.137442 7.905647 5.290862 6.961411 5.833879 7.461096 0.000000 4.242387 4.541732 2.856979 4.040825 4.329911 2.775652 2.188111 5.261738 2.791612 5.722683 3.653032 6.456160 6.647974 3.435869 1.095723 3.921369 2.160360 3.430649 5.851271 5.464203 2.583403 2.608859 3.890744 6.248291 3.598862 4.513356 2.804356 7.401530 4.335046 0.000000 6.045976 11.829969 5.371532 3.914317 3.457755 6.229573 7.667974 3.434487 6.098007 2.177656 4.728033 2.180562 1.095655 8.705515 8.229629 10.049214 9.631909 10.465814 12.820115 4.347429 6.202218 7.138574 5.797952 2.502419 5.317745 4.739836 5.481215 2.519860 8.557938 7.699692 0.000000 5.201276 2.790513 5.783770 7.101107 7.916317 4.688057 3.448222 7.798627 6.005156 9.240626 7.628104 9.143188 9.793945 2.166587 3.919793 1.093869 3.455273 2.194710 2.590589 7.425903 6.641531 5.159274 6.715318 9.964281 6.993508 8.617717 7.279030 9.788951 2.496428 5.015114 10.857704 0.000000 6.041537 2.561099 5.147332 6.468001 6.822607 4.732131 3.463914 7.599268 4.839566 8.219539 6.025418 8.871588 9.143235 3.913807 2.184705 3.438455 1.094096 2.167198 4.024063 7.615496 4.683036 4.176915 5.847058 8.701693 5.798826 6.776052 5.163967 9.763350 5.007754 2.507664 10.202064 4.349674 0.000000 8.430779 2.048757 8.481006 9.904293 10.535498 7.609502 6.130293 10.791695 8.308449 11.944370 9.903639 12.168918 12.697076 5.365236 5.713825 3.963490 4.430169 3.327169 1.099655 10.492993 8.571856 7.345235 9.125174 12.539109 9.372529 10.749813 9.262952 12.903693 6.062318 6.590157 13.784525 3.684584 4.486750 0.000000 7.114788 2.133490 7.656773 9.009787 9.625521 6.584955 5.197498 9.884216 7.778959 10.998630 9.034209 11.224322 11.732361 4.217369 5.117717 2.875460 4.086683 2.772990 1.106984 9.614709 8.181210 6.901040 8.614944 11.591972 8.361073 9.900971 8.562452 11.956190 4.746929 6.109664 12.800616 2.386361 4.507312 1.804816 0.000000 7.433863 2.134044 7.501038 8.923408 9.741723 6.625276 5.210926 9.641299 7.332164 11.121914 9.347206 11.035566 11.713372 4.233411 5.132782 2.881398 4.104801 2.781665 1.107214 9.212504 7.792171 6.320902 8.025664 11.832909 8.832024 10.301490 8.784768 11.674533 4.775126 6.135795 12.801295 2.384598 4.535747 1.804732 1.810130 0.000000 0.9869981 0.1519682 0.1483270 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= 220 220 220 220 221 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 58419 LenC2= 10058 LenP2D= 32022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.55D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 219 220 220 220 220 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1146.55949368764 -1146.65288438811 -0.093390700464 -1146.79884513721 -0.145960749106 -1146.78545969229 0.013385444921 -1146.82548826066 -0.040028568369 -1146.83247315274 -0.006984892079 -1146.83272353689 -0.000250384146 -1146.83275983415 -0.000036297263 -1146.83276528406 -0.000005449911 -1146.83276705396 -0.000001769898 -1146.83276688331 0.000000170646 -1146.83276735544 -0.000000472123 -1146.83276750878 -0.000000153343 -1146.83276755006 -0.000000041285 -1146.83276755392 -0.000000003858 -1146.83276755404 -0.000000000121 -1146.83276755403 0.000000000008 -1146.83276755403 0.000000000006 -1146.83276755 18 1.142785767530e+03 -5.638081163375e+03 1.873659783365e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.36984659e-01 -1.32374455e-01 1.44302215e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 8 7 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 1 1 1 -0.008470366 -0.008594448 -0.043140251 0.011435431 0.005773357 0.003263286 -0.005810768 0.006161802 0.026614528 0.007933533 -0.001131293 -0.000918778 -0.000652443 0.001225810 0.003454150 0.001297600 -0.001228167 0.006718495 -0.005554165 -0.001124368 0.002931690 0.004661302 -0.001324410 0.003118201 0.001826253 -0.002806823 0.003994099 -0.001574451 0.003923263 -0.001640761 0.007914986 0.008310130 -0.007219369 -0.005375042 -0.009148769 0.001853891 -0.011669238 -0.001856098 -0.001825207 -0.002890756 -0.007317437 -0.002456189 -0.006145966 0.005070244 0.004817983 0.002927368 -0.003379927 -0.001835287 0.000539135 -0.000894252 -0.001941587 -0.001931741 0.012354358 0.005831638 0.005990124 0.011206098 0.004955034 0.003320592 -0.002317316 0.001112434 0.000057411 0.002289042 0.001659947 -0.001052703 0.001335669 -0.003241770 -0.001395932 0.000163299 -0.002876381 -0.001606125 0.004288116 -0.001163708 0.001933117 -0.000493872 -0.000156462 -0.004511355 0.001484051 0.000311832 0.004488639 0.001280919 0.003976493 -0.002427276 -0.004230926 0.000789072 -0.001712178 0.000723112 -0.000181062 -0.002280398 0.002580664 0.000879282 -0.004514867 -0.000409239 -0.000498784 0.003884593 -0.004488429 -0.001139295 0.002962065 0.002563028 0.000899132 0.005152616 -0.006166620 -0.001944402 0.001928178 -0.004811455 -0.007156683 0.001322825 -0.009009114 0.002154786 0.043140251 0.006594273 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1146.84382855609 -1146.84386222363 -0.000033667537 -1146.84386141673 0.000000806902 -1146.84386239502 -0.000000978293 -1146.84386244229 -0.000000047269 -1146.84386246155 -0.000000019259 -1146.84386246243 -0.000000000886 -1146.84386246243 0.000000000000 -1146.84386246246 -0.000000000024 -1146.84386246 9 1.141913262691e+03 -5.605532200337e+03 1.857854823950e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.019675 -18.800257 -14.049712 -9.976064 -9.972513 -9.956577 -9.944539 -9.936869 -9.920129 -9.919374 -9.916539 -9.912549 -9.912230 -9.909878 -9.908551 -9.906877 -9.906571 -9.904332 -9.888930 -7.621468 -5.644917 -5.638806 -5.631651 -0.975801 -0.889456 -0.787209 -0.774719 -0.718204 -0.701414 -0.687367 -0.680653 -0.675637 -0.640228 -0.622246 -0.608192 -0.573729 -0.555631 -0.542992 -0.535106 -0.499607 -0.485514 -0.459265 -0.453367 -0.436291 -0.428290 -0.422104 -0.418789 -0.406870 -0.393621 -0.390555 -0.383324 -0.375198 -0.374919 -0.368177 -0.365173 -0.350538 -0.343763 -0.342473 -0.325233 -0.315387 -0.312548 -0.310143 -0.300073 -0.294695 -0.284173 -0.270354 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0.912320 0.925992 0.940985 0.961082 0.965773 0.976446 1.009023 1.012845 1.039919 1.042794 1.056347 1.061945 1.071210 1.081737 1.098696 1.104808 1.121326 1.134814 1.142016 1.143337 1.187857 1.203788 1.205875 1.228809 1.252558 1.289898 1.295772 1.314095 1.367979 1.461399 1.476788 1.528683 1.778060 5.178484 5.221557 5.244191 7.489364 22.277134 22.339729 22.505742 22.513299 22.535922 22.565187 22.574036 22.578794 22.588086 22.638690 22.656659 22.665906 22.689710 22.717133 22.778919 22.786738 31.537019 41.550893 191.736179 121.096068 29.116446 22.046209 15.957574 15.957119 15.958300 15.955419 15.956779 15.954217 15.955274 15.954575 15.954483 15.954379 15.954309 15.954351 15.955766 15.956152 15.954921 15.955619 18.391575 17.450663 17.462057 17.470450 2.542645 1.849245 1.528576 1.541636 1.706584 1.522565 1.598127 1.645069 1.695713 1.625604 1.587043 1.889355 1.616638 1.552206 1.523653 1.522904 1.421162 1.404967 1.528145 1.376775 1.305118 1.291002 1.390874 1.171619 1.231534 1.195091 1.203720 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.01968 -18.80026 -14.04971 -9.97606 -9.97251 -9.95658 -9.94454 -9.93687 -9.92013 -9.91937 -9.91654 -9.91255 -9.91223 -9.90988 -9.90855 -9.90688 -9.90657 -9.90433 -9.88893 -7.62147 -5.64492 -5.63881 -5.63165 -0.97580 -0.88946 -0.78721 -0.77472 -0.71820 -0.70141 -0.68737 -0.68065 -0.67564 -0.64023 -0.62225 -0.60819 -0.57373 -0.55563 -0.54299 -0.53511 -0.49961 -0.48551 -0.45927 -0.45337 -0.43629 -0.42829 -0.42210 -0.41879 -0.40687 -0.39362 -0.39055 -0.38332 -0.37520 -0.37492 -0.36818 -0.36517 -0.35054 -0.34376 -0.34247 -0.32523 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0.04429 0.00114 -0.00700 0.01154 -0.00532 -0.00650 0.00103 -0.01085 0.00319 -0.00287 -0.01743 0.00973 -0.00513 0.00237 0.04814 -0.00202 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74104 1.22736 0.97765 1.00876 1.06305 0.88534 1.80831 1.79615 1.79138 0.21022 0.21271 0.21310 0.81537 0.64790 0.59553 0.88551 0.72263 0.41017 1.13233 0.85936 0.94582 0.90088 0.97053 1.18788 1.27029 0.16836 0.37814 0.44979 1.15920 0.83103 0.81475 0.75842 0.96043 1.15973 0.94992 0.10655 0.41065 0.02513 1.17438 0.81391 0.75777 0.38304 0.79483 0.92343 0.84933 -0.12630 -0.05700 0.15616 1.17442 0.81389 0.75975 0.39394 0.91541 0.87604 0.77954 -0.11914 -0.11132 0.14474 1.17457 0.81390 0.75861 0.65326 0.88799 0.73627 0.88106 0.22416 0.28348 0.07478 1.17433 0.81394 0.75043 0.42035 0.89033 0.88705 0.83158 -0.17448 -0.18572 0.14415 1.17438 0.81403 0.75436 0.52808 0.92138 0.90014 0.79511 0.05302 0.15425 0.25214 1.17426 0.81429 0.73327 0.72973 0.96749 0.95452 0.76458 0.21124 0.21605 0.09411 1.17440 0.81405 0.75323 0.54748 0.91088 0.90824 0.79183 0.06600 0.18477 0.24322 1.17418 0.81428 0.72208 0.73468 0.92041 0.88855 0.92655 0.22196 0.17751 0.22677 1.17440 0.81416 0.75437 0.53028 0.91484 0.90591 0.78741 0.03292 0.11322 0.20838 1.17442 0.81415 0.75597 0.53070 0.93720 0.88708 0.77852 0.14255 0.01122 0.20310 1.17442 0.81395 0.75442 0.57574 0.91348 0.90016 0.78555 0.05214 0.19466 0.20037 1.17439 0.81399 0.75205 0.54430 0.92863 0.88902 0.79219 0.07326 0.12363 0.21533 1.17431 0.81412 0.74563 0.53312 0.92957 0.88403 0.82636 0.07892 0.12710 0.24020 1.17434 0.81409 0.74827 0.54804 0.91384 0.89898 0.81798 0.05254 0.17460 0.23451 1.17449 0.81402 0.77807 0.31924 0.77118 0.91860 0.83324 -0.05497 -0.02572 0.14022 1.17435 0.81432 0.74858 0.68835 0.82904 0.86572 0.94024 0.14997 0.14814 0.17913 0.51441 0.24180 0.51141 0.25798 0.50996 0.22602 0.51193 0.23715 0.51622 0.25179 0.50312 0.22723 0.51166 0.26500 0.50903 0.27824 0.51573 0.25591 0.51096 0.22227 0.51691 0.24756 0.51585 0.25704 0.51517 0.24271 0.51148 0.23556 0.51285 0.24041 0.51138 0.26272 0.51164 0.26593 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O N 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 H H H -0.012176 -0.263392 -0.175806 0.330446 0.372726 -0.488075 0.448044 -0.346892 -0.659550 -0.394098 -0.806993 -0.235874 -0.234904 -0.364896 -0.306789 -0.353355 -0.377166 0.331633 -0.537835 0.243788 0.230606 0.264012 0.250919 0.231987 0.269643 0.223346 0.212730 0.228358 0.266768 0.235536 0.227106 0.242119 0.252959 0.246738 0.225902 0.222435 0.00000 6.43452613e-01 4.23753847e-02 1.35028051e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6355 0.1077 3.4321 3.8034 -92.3632 -113.2752 -125.0768 -10.0010 -5.8059 -3.6457 17.8752 -3.0368 -14.8384 -10.0010 -5.8059 -3.6457 108.5952 33.8046 19.5176 -2.0383 -44.3617 -28.4415 9.6742 14.6462 6.1408 22.2633 -6636.0009 -843.5118 -821.1774 -221.3193 -118.1517 44.0280 -49.0565 -49.5568 -53.7892 -1440.5149 -1596.6232 -272.0235 -67.7883 -18.0929 13.3199 0 -1146.8438625 6.323E-9 4.226E-5 13.289756,-2.2577862,-11.0319698,-7.4355249,-4.3165403,-2.7104814 C01 [X(C16H17N1O1S1)] 0.6434526 0.0423754 1.3502805 @ 0.000007482 -0.000000186 -0.000010884 0.000146066 0.000020063 0.000013654 0.000155855 -0.000024375 -0.000110954 -0.000078857 0.000009274 0.000002233 -0.000030063 -0.000044264 0.000037744 -0.000138285 0.000083400 0.000110667 0.000038435 -0.000018504 -0.000001044 -0.000008519 -0.000019009 -0.000015089 -0.000003740 -0.000005878 -0.000003035 0.000016095 0.000006797 -0.000003721 0.000066818 0.000059620 -0.000042493 -0.000001157 0.000005097 -0.000007554 0.000004758 -0.000010354 0.000005917 -0.000000281 0.000017903 0.000003622 -0.000098140 -0.000016724 -0.000013566 0.000045602 -0.000004403 -0.000006676 0.000108807 -0.000014590 -0.000003898 -0.000201700 -0.000029833 -0.000014809 -0.000028533 0.000026096 0.000016656 0.000010683 0.000005812 -0.000009690 -0.000005862 -0.000002350 0.000005683 0.000011474 0.000003319 -0.000007076 0.000001801 -0.000004454 0.000000585 -0.000003859 -0.000001432 0.000007055 -0.000005269 -0.000007898 0.000009243 0.000006020 -0.000013240 0.000016919 -0.000018492 -0.000011009 0.000005783 0.000002675 0.000003824 -0.000007135 0.000002634 -0.000002879 0.000001012 0.000015047 -0.000002877 0.000016018 0.000002965 0.000004935 -0.000006804 -0.000017513 0.000003272 0.000003531 -0.000020345 -0.000005695 0.000010492 0.000003183 -0.000005478 0.000001526 0.000004666 -0.000003194 0.000003750 0.000009550 -0.000000785 -0.000007663 254.2422999999999 AuxInfo=1/0/N:11,9,19,13,12,10,8,14,15,16,17,5,7,18,4,6,3,2,1/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:36S1ONC3C3C3C3C3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s6;s4;s3;s5;s5;s8;s10s12;s7;s7;s14;s15;s2s16s17;s2;s8;s9;s9;s9;s10;s11;s11;s11;s12;s14;s15;s13;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000292052 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H17NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.2422999999999 0 1 AuxInfo=1/0/N:11,9,19,13,12,10,8,14,15,16,17,5,7,18,4,6,3,2,1/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:36S1ONC3C3C3C3C3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s6;s4;s3;s5;s5;s8;s10s12;s7;s7;s14;s15;s2s16s17;s2;s8;s9;s9;s9;s10;s11;s11;s11;s12;s14;s15;s13;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10341.inp" -scrdir="/scratch/" chk=000292052-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 000292052 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 32 16 14 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 1 1 1 31.9720718 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000327 0.000070 0.033381 0.011793 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.822629e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1458.9202820949 232 536 232 72 72 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.2422999999999 AuxInfo=1/0/N:11,9,19,13,12,10,8,14,15,16,17,5,7,18,4,6,3,2,1/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:36S1ONC3C3C3C3C3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s6;s4;s3;s5;s5;s8;s10s12;s7;s7;s14;s15;s2s16s17;s2;s8;s9;s9;s9;s10;s11;s11;s11;s12;s14;s15;s13;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.724559 0.000000 2.724443 6.534138 0.000000 3.057021 7.953859 1.458544 0.000000 3.553254 8.542809 2.495598 1.423044 0.000000 1.723028 5.737496 1.385453 2.470851 3.263856 0.000000 2.786005 4.245198 2.470822 3.819141 4.543821 1.494615 0.000000 3.786092 8.909260 2.471743 1.412806 2.469504 3.430886 4.777767 0.000000 4.113597 6.367400 1.484945 2.478007 3.481781 2.539013 2.956711 3.127907 0.000000 4.563320 9.957456 3.772671 2.429750 1.417294 4.564525 5.916795 2.810347 4.654495 0.000000 3.719440 7.904555 2.944641 2.562957 1.514642 3.352219 4.301470 3.862785 3.875031 2.551118 0.000000 4.756054 10.271911 3.771109 2.449157 2.860218 4.694478 6.102960 1.410646 4.409882 2.445893 4.374622 0.000000 5.085719 10.743154 4.275959 2.818696 2.470980 5.154890 6.583603 2.438697 5.039438 1.412881 3.857978 1.413258 0.000000 3.232066 3.757717 3.660737 4.944170 5.764358 2.522298 1.417757 5.704178 4.108651 7.080275 5.586777 7.036535 7.637514 0.000000 3.964179 3.681014 3.054747 4.407082 4.903208 2.551756 1.426454 5.523978 3.091357 6.320104 4.347360 6.813703 7.150929 2.439095 0.000000 4.571678 2.497406 4.868584 6.227939 6.993075 3.826180 2.466276 7.028745 5.062047 8.351732 6.648962 8.384267 8.971955 1.409174 2.826038 0.000000 5.107794 2.381906 4.426157 5.804344 6.289179 3.839362 2.465235 6.882195 4.278191 7.705524 5.627549 8.195501 8.553888 2.820198 1.404270 2.456438 0.000000 5.362076 1.400309 5.177646 6.590279 7.216368 4.340536 2.848033 7.540625 5.131746 8.625277 6.665081 8.898216 9.378636 2.442795 2.442803 1.419088 1.418223 0.000000 7.390347 1.466244 7.535960 8.949254 9.623624 6.612535 5.152358 9.804415 7.446833 11.022226 9.064462 11.179578 11.734370 4.299906 4.894299 2.891842 3.726180 2.452960 0.000000 3.979747 8.695648 2.672080 2.170142 3.453759 3.513196 4.705893 1.095900 3.068551 3.905875 4.731679 2.180831 3.436488 5.447653 5.561685 6.740008 6.836330 7.349159 9.492934 0.000000 4.791993 6.580114 2.149489 2.879700 3.489005 3.225342 3.526255 3.699448 1.106499 4.631665 3.636647 4.801225 5.189365 4.807518 3.232899 5.626745 4.354104 5.437414 7.796734 3.867314 0.000000 4.331682 5.462215 2.132712 3.403561 4.434793 2.656393 2.522705 4.013115 1.099024 5.675147 4.651224 5.363328 6.069162 3.475076 2.591447 4.243218 3.561424 4.278355 6.495611 3.749406 1.796536 0.000000 4.662982 7.251194 2.119832 2.628621 3.788757 3.282560 3.866631 2.753054 1.104044 4.718885 4.522524 3.957721 4.798645 4.864057 4.149751 5.856006 5.282195 6.035499 8.254081 2.483667 1.788224 1.794237 0.000000 5.257672 10.544990 4.658414 3.423343 2.168872 5.354325 6.638312 3.906900 5.532208 1.096557 2.742942 3.437662 2.175305 7.829367 6.923735 9.055551 8.269481 9.249781 11.649637 5.002393 5.365930 6.542129 5.683390 0.000000 3.015181 7.438095 3.061323 2.929969 2.162107 2.983061 3.870810 4.239069 4.223163 3.210928 1.106970 4.857391 4.440688 5.014794 4.074353 6.072737 5.300950 6.192221 8.507450 5.006998 4.179684 4.822367 4.971532 3.408491 0.000000 4.651603 8.761085 4.022043 3.471288 2.171008 4.441370 5.348343 4.638335 4.862445 2.653234 1.103079 4.879685 4.063258 6.621679 5.285289 7.636996 6.490035 7.578840 9.952907 5.599948 4.486827 5.673310 5.453129 2.385331 1.791069 0.000000 4.121781 7.232761 2.789845 2.842768 2.184548 3.296938 3.940350 4.202045 3.359469 3.350655 1.105874 4.909396 4.565333 5.316756 3.668886 6.237990 4.888368 6.057920 8.482913 4.936787 2.897726 4.050815 4.143044 3.608799 1.778456 1.789239 0.000000 5.540632 11.055383 4.646782 3.441032 3.955457 5.538782 6.919236 2.176621 5.156041 3.442004 5.469772 1.095287 2.183490 7.745423 7.700246 9.095192 9.056890 9.685741 11.899511 2.514180 5.618923 6.047323 4.528318 4.346668 5.928334 5.955564 5.987206 0.000000 2.913958 4.663866 3.903068 5.003721 5.903366 2.704674 2.163459 5.569394 4.545290 7.111431 5.920467 6.844569 7.527076 1.094724 3.426479 2.176290 3.914378 3.438380 4.966590 5.231645 5.387862 4.027439 5.137442 7.905647 5.290862 6.961410 5.833878 7.461096 0.000000 4.242386 4.541733 2.856979 4.040825 4.329911 2.775651 2.188111 5.261738 2.791613 5.722683 3.653032 6.456159 6.647973 3.435869 1.095723 3.921369 2.160360 3.430650 5.851271 5.464202 2.583403 2.608859 3.890743 6.248291 3.598861 4.513355 2.804356 7.401530 4.335045 0.000000 6.045976 11.829969 5.371532 3.914317 3.457755 6.229574 7.667974 3.434487 6.098006 2.177656 4.728034 2.180562 1.095655 8.705515 8.229629 10.049214 9.631909 10.465815 12.820114 4.347429 6.202218 7.138574 5.797952 2.502420 5.317745 4.739837 5.481215 2.519860 8.557938 7.699692 0.000000 5.201275 2.790514 5.783770 7.101107 7.916317 4.688057 3.448221 7.798627 6.005156 9.240626 7.628103 9.143188 9.793944 2.166587 3.919793 1.093869 3.455272 2.194710 2.590589 7.425903 6.641530 5.159275 6.715318 9.964282 6.993508 8.617716 7.279029 9.788951 2.496428 5.015113 10.857704 0.000000 6.041537 2.561100 5.147332 6.468001 6.822607 4.732130 3.463914 7.599269 4.839567 8.219539 6.025417 8.871588 9.143234 3.913807 2.184705 3.438455 1.094097 2.167199 4.024064 7.615495 4.683036 4.176915 5.847057 8.701693 5.798825 6.776051 5.163967 9.763350 5.007754 2.507664 10.202064 4.349674 0.000000 8.430779 2.048757 8.481006 9.904294 10.535499 7.609502 6.130293 10.791696 8.308450 11.944371 9.903639 12.168918 12.697076 5.365236 5.713825 3.963490 4.430169 3.327169 1.099656 10.492993 8.571856 7.345236 9.125174 12.539110 9.372530 10.749813 9.262952 12.903693 6.062318 6.590158 13.784526 3.684585 4.486750 0.000000 7.114788 2.133490 7.656774 9.009788 9.625521 6.584955 5.197498 9.884217 7.778960 10.998631 9.034209 11.224322 11.732361 4.217369 5.117717 2.875460 4.086683 2.772990 1.106984 9.614709 8.181210 6.901041 8.614944 11.591973 8.361073 9.900970 8.562452 11.956190 4.746930 6.109664 12.800616 2.386361 4.507313 1.804816 0.000000 7.433863 2.134044 7.501037 8.923408 9.741723 6.625275 5.210925 9.641299 7.332164 11.121914 9.347206 11.035566 11.713371 4.233410 5.132781 2.881398 4.104801 2.781665 1.107213 9.212504 7.792170 6.320902 8.025663 11.832910 8.832024 10.301489 8.784767 11.674533 4.775126 6.135795 12.801295 2.384599 4.535747 1.804732 1.810130 0.000000 C16H17NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.2422999999999 AuxInfo=1/0/N:11,9,19,13,12,10,8,14,15,16,17,5,7,18,4,6,3,2,1/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:36S1ONC3C3C3C3C3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s6;s4;s3;s5;s5;s8;s10s12;s7;s7;s14;s15;s2s16s17;s2;s8;s9;s9;s9;s10;s11;s11;s11;s12;s14;s15;s13;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9869982 0.1519682 0.1483270 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= 11628 NPrTT= 58419 LenC2= 10058 LenP2D= 32022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.55D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 219 219 219 220 220 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1146.58594243557 -1146.66722921553 -0.081286779951 -1146.79720003116 -0.129970815638 -1146.28324503574 0.513954995418 -1146.78103818117 -0.497793145429 -1146.84186753479 -0.060829353620 -1146.84383876367 -0.001971228874 -1146.84392486198 -0.000086098312 -1146.84393097970 -0.000006117717 -1146.84393412018 -0.000003140488 -1146.84387753262 0.000056587558 -1146.84387785811 -0.000000325489 -1146.84387768257 0.000000175547 -1146.84387791226 -0.000000229694 -1146.84387793844 -0.000000026175 -1146.84387793869 -0.000000000258 -1146.84387793873 -0.000000000032 -1146.84387793877 -0.000000000043 -1146.84387794 18 1.141913155910e+03 -5.605532304600e+03 1.857854988656e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605197. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 6.81D+02 1.48D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.45D+02 3.49D+00. 108 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 6.47D-01 7.40D-02. 108 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 3.36D-04 2.22D-03. 74 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 3.85D-08 1.79D-05. 10 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 5.13D-12 2.71D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 2.17D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 519 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.208 9.904 168.461 -1.845 4.038 143.758 531.518 45.242 383.110 -17.167 -14.068 289.107 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2757.900S 2018-04-10T11:53:15.000+02:00 -88.01965 -18.80026 -14.04971 -9.97606 -9.97252 -9.95658 -9.94454 -9.93686 -9.92014 -9.91938 -9.91655 -9.91255 -9.91224 -9.90988 -9.90855 -9.90688 -9.90657 -9.90434 -9.88894 -7.62145 -5.64490 -5.63879 -5.63163 -0.97580 -0.88945 -0.78721 -0.77472 -0.71820 -0.70142 -0.68737 -0.68065 -0.67564 -0.64023 -0.62225 -0.60819 -0.57373 -0.55563 -0.54299 -0.53511 -0.49961 -0.48552 -0.45926 -0.45337 -0.43629 -0.42829 -0.42210 -0.41879 -0.40687 -0.39362 -0.39055 -0.38332 -0.37520 -0.37492 -0.36818 -0.36518 -0.35054 -0.34377 -0.34248 -0.32523 -0.31539 -0.31255 -0.31014 -0.30007 -0.29469 -0.28417 -0.27035 -0.23489 -0.22831 -0.21884 -0.20227 -0.18383 -0.15624 -0.07333 -0.04436 -0.04001 -0.03494 -0.01309 0.03741 0.06863 0.07033 0.07926 0.08575 0.08992 0.09408 0.10133 0.12054 0.12268 0.12780 0.13130 0.13744 0.14139 0.14812 0.15187 0.15514 0.15659 0.16326 0.16586 0.16860 0.18173 0.18214 0.18893 0.19546 0.20452 0.20948 0.22188 0.22616 0.23139 0.23369 0.24306 0.25444 0.26151 0.26916 0.28199 0.28376 0.29160 0.29385 0.29575 0.29909 0.30684 0.30858 0.33043 0.33864 0.34358 0.34675 0.35656 0.36402 0.37146 0.37309 0.37867 0.38496 0.39225 0.39405 0.39539 0.40093 0.40889 0.41416 0.41858 0.42158 0.42892 0.43394 0.43675 0.44028 0.44757 0.46484 0.47787 0.48528 0.49270 0.50184 0.51189 0.52918 0.53703 0.54162 0.55411 0.58172 0.59326 0.59708 0.61615 0.61969 0.62648 0.63878 0.64488 0.65646 0.66721 0.68122 0.69983 0.73044 0.74911 0.75152 0.76718 0.78276 0.79278 0.80752 0.82637 0.85534 0.88009 0.90470 0.91231 0.92599 0.94098 0.96108 0.96576 0.97645 1.00904 1.01283 1.03992 1.04278 1.05633 1.06195 1.07121 1.08174 1.09868 1.10479 1.12132 1.13479 1.14201 1.14331 1.18783 1.20380 1.20586 1.22880 1.25255 1.28989 1.29577 1.31408 1.36795 1.46140 1.47679 1.52870 1.77808 5.17851 5.22158 5.24419 7.48938 22.27713 22.33972 22.50574 22.51330 22.53592 22.56519 22.57403 22.57879 22.58808 22.63869 22.65665 22.66590 22.68970 22.71713 22.77891 22.78673 31.53703 41.55090 191.73620 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O N 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 H H H -0.012132 -0.263350 -0.175608 0.330442 0.372601 -0.488284 0.447864 -0.346861 -0.659658 -0.394134 -0.806955 -0.235853 -0.234901 -0.364891 -0.306688 -0.353255 -0.377127 0.331418 -0.537882 0.243787 0.230634 0.264064 0.250918 0.232019 0.269638 0.223351 0.212742 0.228342 0.266820 0.235582 0.227115 0.242154 0.252965 0.246732 0.225937 0.222457 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 N C C C C C C C C C C C C C C C C -0.012132 -0.263350 -0.175608 0.330442 0.372601 -0.488284 0.447864 -0.103074 0.085958 -0.162115 -0.101224 -0.007511 -0.007786 -0.098071 -0.071107 -0.111101 -0.124162 0.331418 0.157243 0.00000 -6.58970866e-01 -7.87490720e-01 1.08800572e+00 3.23207650e+02 9.90428136e+00 1.68460853e+02 -1.84503963e+00 4.03760329e+00 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