Gaussian 09 GINC-KIMIK2065 CBGUSER 000074384 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 321.22516099999984 0 1 AuxInfo=1/0/N:12,13,19,20,17,18,14,15,10,16,11,9,4,5,7,8,6,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1,18.4,19.1/rA:38SS1P4O1O1OOONCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s3;s3;s3;s1;s9;s1;s10;s10;s11;s11;s6;s14s16;s15s16;s7;s8;s10;s9;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7764.inp" -scrdir="/scratch/" chk=000074384.chk nprocshared=4 mem=3GB #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 000074384 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 32 32 31 16 16 16 16 16 14 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 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 1 0 0 0 0 0 2 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 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 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 R38 1 1 1 1 2 3 3 3 6 7 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 4 5 9 11 3 6 7 8 16 19 20 10 22 12 13 21 14 15 23 24 25 26 27 28 17 29 18 30 17 18 31 32 33 34 35 36 37 38 1.4574 1.4569 1.7091 1.7461 1.9503 1.6213 1.6286 1.627 1.3688 1.4178 1.4175 1.47 1.0269 1.5218 1.5216 1.0923 1.3948 1.3949 1.095 1.0958 1.0951 1.0955 1.0949 1.0959 1.3949 1.0864 1.3948 1.0861 1.391 1.391 1.0836 1.0864 1.0929 1.0925 1.0928 1.0928 1.0928 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 A66 4 4 4 5 5 9 2 2 2 6 6 7 3 3 3 1 1 10 9 9 9 12 12 13 1 1 14 10 10 10 23 23 24 10 10 10 26 26 27 11 11 17 11 11 18 6 6 17 14 14 16 15 15 16 7 7 7 33 33 34 8 8 8 36 36 37 1 1 1 1 1 1 3 3 3 3 3 3 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 5 9 11 9 11 11 6 7 8 7 8 8 16 19 20 10 22 22 12 13 21 13 21 21 14 15 15 23 24 25 24 25 25 26 27 28 27 28 28 17 29 29 18 30 30 17 18 18 16 31 31 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 119.312 108.6357 108.7715 108.6093 107.762 102.4452 116.9544 115.8911 117.3104 101.0452 102.0429 100.9323 126.4825 119.8457 119.7901 119.8765 120.2904 117.8845 109.113 108.8923 111.2167 111.7379 108.9065 106.9785 119.9957 120.0065 119.9978 110.8332 111.3959 111.049 108.0203 107.9273 107.4594 110.7878 110.9407 111.3662 108.029 107.4762 108.0942 120.0043 121.2583 118.7364 119.9932 121.4301 118.5749 119.7263 119.7294 120.5443 119.7253 117.8804 122.3931 119.735 119.7818 120.4831 108.56 110.2448 110.3003 108.8488 108.854 109.9909 108.5878 109.8112 110.5123 108.863 108.9126 110.1132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 11 11 4 4 5 5 9 9 2 7 8 2 6 8 2 6 7 3 3 3 3 3 3 3 3 1 1 1 22 22 22 9 9 9 13 13 13 21 21 21 9 9 9 12 12 12 21 21 21 1 1 15 15 1 1 14 14 11 11 29 29 11 11 30 30 6 6 18 18 6 6 17 17 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 9 9 9 9 9 9 11 11 11 11 11 11 6 6 6 7 7 7 8 8 8 16 16 19 19 19 20 20 20 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 10 22 10 22 10 22 14 15 14 15 14 15 16 16 16 19 19 19 20 20 20 17 18 33 34 35 36 37 38 12 13 21 12 13 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 17 29 17 29 18 30 18 30 16 31 16 31 16 32 16 32 14 31 14 31 15 32 15 32 -54.9715 141.2437 173.8271 10.0423 60.0017 -103.7831 -155.1292 24.878 -24.4501 155.557 89.9964 -89.9964 -53.2511 179.9944 76.1539 -67.4547 59.9983 164.7253 -50.8143 -179.9964 76.0744 -29.9907 150.0381 -178.1119 62.7399 -58.9246 -163.8468 77.2254 -44.4449 -119.0419 118.7578 1.1165 45.1273 -77.073 165.2857 179.7711 -59.9247 59.8152 -59.7592 60.545 -179.7151 58.2009 178.5051 -61.755 -59.7591 -179.7415 59.8079 179.6423 59.6599 -60.7908 60.5339 -59.4484 -179.8991 -179.9938 -0.3701 -0.0009 179.6227 -179.9987 -0.4876 0.0085 179.5196 -0.0092 -179.627 -179.6423 0.7398 -0.0058 179.911 -179.5308 0.386 -179.959 -0.3591 0.0119 179.6119 179.9666 0.0503 -0.0044 -179.9206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 228 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 69106 LenC2= 11723 LenP2D= 34980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.54D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00271 0.00476 0.00479 0.00765 0.00871 0.01091 0.01291 0.01582 0.01768 0.02148 0.02156 0.02161 0.02168 0.02179 0.02185 0.02192 0.02201 0.02254 0.02465 0.03040 0.03126 0.04063 0.04947 0.05629 0.05647 0.05714 0.05759 0.06251 0.09923 0.10262 0.10471 0.10753 0.10867 0.10878 0.10968 0.12235 0.12602 0.12833 0.13023 0.15093 0.15713 0.15906 0.15984 0.15994 0.15998 0.16001 0.16002 0.16003 0.16013 0.16027 0.16034 0.16036 0.16117 0.16153 0.16425 0.16594 0.17746 0.18033 0.18812 0.19138 0.20761 0.21261 0.22012 0.23160 0.23788 0.24257 0.24980 0.25016 0.25156 0.25459 0.28332 0.29144 0.30864 0.31689 0.34115 0.34158 0.34182 0.34228 0.34296 0.34333 0.34449 0.34477 0.34486 0.34494 0.34511 0.34606 0.35014 0.35146 0.35256 0.35306 0.35519 0.37075 0.38336 0.41652 0.42479 0.42833 0.43326 0.44126 0.44222 0.46130 0.46400 0.46525 0.46565 0.47186 0.49303 0.54207 0.72978 0.92766 RFO step: Lambda=-3.62557738D-07. 1 2 3 0.00331427 0.00000604 0.00000000 0.00000350 0.00000029 0.00000029 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 R38 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 A62 A63 A64 A65 A66 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 3.08936 3.08400 3.55673 3.55399 3.88671 3.30147 3.24826 3.25253 2.67410 2.80241 2.80746 2.83577 1.96853 2.92156 2.92076 2.09055 2.65350 2.65401 2.08870 2.09007 2.08356 2.08543 2.08888 2.09283 2.66501 2.06793 2.66433 2.06812 2.67398 2.66998 2.06775 2.06603 2.07787 2.08905 2.08501 2.07764 2.08913 2.08437 2.14613 1.90956 1.85708 1.84209 1.88605 1.79220 2.06841 2.06004 2.06789 1.72106 1.72993 1.74930 2.15724 2.07660 2.05893 1.99909 1.78677 1.95587 1.85138 1.98546 1.85543 1.96360 1.90360 1.89995 2.06454 2.06121 2.15709 1.91503 1.93724 1.93204 1.88393 1.90324 1.89133 1.93163 1.92765 1.93221 1.88654 1.90315 1.88129 2.06367 2.10385 2.11518 2.05949 2.10108 2.12244 2.13306 2.02198 2.12627 2.07716 2.10852 2.09723 2.08237 2.11827 2.08252 1.82469 1.93470 1.91849 1.92838 1.92709 1.92817 1.82365 1.93276 1.91830 1.92746 1.92836 1.93077 0.04855 2.16961 -2.29319 -0.17213 2.01586 -2.14627 -2.80273 0.31151 -0.46684 2.64740 1.47473 -1.69422 -0.88169 -3.12526 1.37945 -0.71947 1.52971 -2.99134 -0.90858 3.11312 1.35826 -0.72888 2.47747 2.88963 0.81157 -1.32514 2.97124 0.89586 -1.24271 -2.82124 1.29423 -0.79644 1.43640 -0.73132 -2.82199 3.06319 -1.13928 0.96178 -1.03873 1.04198 -3.14015 1.07124 -3.13124 -1.03018 -1.06731 3.12736 1.04502 3.11003 1.02152 -1.06082 0.99797 -1.09054 3.11030 3.12449 0.01562 0.01187 -3.09700 -3.13623 -0.01435 -0.02356 3.09832 0.01063 -3.10586 3.11928 0.00279 0.01243 -3.13797 -3.10919 0.02359 -3.09428 0.02237 -0.02128 3.09538 3.08657 -0.04639 0.00946 -3.12350 0.00005 0.00000 -0.00003 -0.00009 0.00007 0.00000 0.00000 -0.00002 -0.00011 -0.00006 -0.00005 0.00025 0.00002 -0.00009 -0.00007 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00005 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00003 0.00003 -0.00006 0.00000 -0.00001 0.00003 0.00002 -0.00002 -0.00002 0.00003 -0.00004 0.00003 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00002 -0.00004 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00031 -0.00033 -0.00010 -0.00073 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0.00214 -0.00046 -0.00043 -0.00062 -0.00059 -0.00021 -0.00018 -0.00010 -0.00017 0.00012 -0.00367 -0.00373 -0.00384 -0.00182 -0.00177 -0.00179 -0.00042 -0.00044 0.00191 0.00194 0.00199 0.00478 0.00470 0.00475 0.00037 0.00010 0.00067 0.00185 0.00158 0.00215 -0.00041 -0.00035 -0.00042 -0.00092 -0.00086 -0.00093 -0.00001 0.00005 -0.00002 -0.00130 -0.00135 -0.00134 -0.00113 -0.00118 -0.00116 -0.00226 -0.00231 -0.00229 0.00003 0.00011 -0.00001 0.00007 -0.00002 0.00006 0.00002 0.00010 -0.00002 -0.00006 -0.00011 -0.00015 0.00001 -0.00001 -0.00007 -0.00009 0.00002 0.00007 0.00004 0.00009 -0.00002 -0.00001 -0.00004 -0.00002 3.08920 3.08379 3.55712 3.55321 3.88654 3.30153 3.24818 3.25240 2.67379 2.80222 2.80738 2.83707 1.96871 2.92118 2.92054 2.09057 2.65363 2.65404 2.08873 2.09006 2.08353 2.08544 2.08891 2.09283 2.66490 2.06796 2.66427 2.06814 2.67408 2.67002 2.06777 2.06602 2.07787 2.08909 2.08503 2.07762 2.08911 2.08441 2.14579 1.90935 1.85719 1.84243 1.88631 1.79206 2.06827 2.06011 2.06817 1.72116 1.72986 1.74901 2.15763 2.07659 2.05922 1.99839 1.78639 1.95513 1.85126 1.98481 1.85494 1.96422 1.90412 1.90007 2.06461 2.06130 2.15693 1.91515 1.93732 1.93197 1.88388 1.90323 1.89127 1.93162 1.92776 1.93218 1.88653 1.90314 1.88124 2.06376 2.10373 2.11521 2.05962 2.10091 2.12249 2.13295 2.02212 2.12624 2.07717 2.10877 2.09697 2.08234 2.11831 2.08250 1.82478 1.93471 1.91860 1.92832 1.92708 1.92807 1.82348 1.93268 1.91854 1.92765 1.92831 1.93065 0.05224 2.17177 -2.28916 -0.16964 2.01953 -2.14413 -2.80319 0.31108 -0.46747 2.64680 1.47452 -1.69440 -0.88179 -3.12544 1.37958 -0.72314 1.52598 -2.99518 -0.91040 3.11135 1.35647 -0.72930 2.47703 2.89154 0.81351 -1.32314 2.97601 0.90056 -1.23796 -2.82087 1.29432 -0.79578 1.43825 -0.72974 -2.81984 3.06278 -1.13963 0.96136 -1.03965 1.04112 -3.14108 1.07122 -3.13119 -1.03020 -1.06862 3.12601 1.04368 3.10890 1.02034 -1.06199 0.99571 -1.09285 3.10801 3.12452 0.01573 0.01185 -3.09693 -3.13625 -0.01429 -0.02354 3.09842 0.01061 -3.10592 3.11917 0.00264 0.01244 -3.13798 -3.10927 0.02350 -3.09426 0.02244 -0.02123 3.09547 3.08655 -0.04640 0.00942 -3.12353 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000253 0.000029 0.009778 0.003315 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.889904e-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 R38 1 1 1 1 2 3 3 3 6 7 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 4 5 9 11 3 6 7 8 16 19 20 10 22 12 13 21 14 15 23 24 25 26 27 28 17 29 18 30 17 18 31 32 33 34 35 36 37 38 1.6348 1.632 1.8821 1.8807 2.0568 1.7471 1.7189 1.7212 1.4151 1.483 1.4856 1.5006 1.0417 1.546 1.5456 1.1063 1.4042 1.4044 1.1053 1.106 1.1026 1.1036 1.1054 1.1075 1.4103 1.0943 1.4099 1.0944 1.415 1.4129 1.0942 1.0933 1.0996 1.1055 1.1033 1.0994 1.1055 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 A63 A64 A65 A66 4 4 4 5 5 9 2 2 2 6 6 7 3 3 3 1 1 10 9 9 9 12 12 13 1 1 14 10 10 10 23 23 24 10 10 10 26 26 27 11 11 17 11 11 18 6 6 17 14 14 16 15 15 16 7 7 7 33 33 34 8 8 8 36 36 37 1 1 1 1 1 1 3 3 3 3 3 3 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 5 9 11 9 11 11 6 7 8 7 8 8 16 19 20 10 22 22 12 13 21 13 21 21 14 15 15 23 24 25 24 25 25 26 27 28 27 28 28 17 29 29 18 30 30 17 18 18 16 31 31 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 122.9642 109.4098 106.4026 105.5442 108.0629 102.6854 118.5111 118.0315 118.4812 98.6096 99.1176 100.2277 123.6006 118.9805 117.9679 114.5392 102.3744 112.0631 106.0761 113.7587 106.3086 112.5059 109.0684 108.8591 118.2895 118.0985 123.592 109.7233 110.9955 110.6977 107.9414 109.0478 108.3651 110.6744 110.4461 110.7076 108.0908 109.0423 107.7901 118.2398 120.5419 121.1911 118.0001 120.3829 121.607 122.2153 115.8507 121.8264 119.0126 120.8095 120.1623 119.3108 121.3677 119.3197 104.5473 110.8503 109.9213 110.4882 110.4142 110.4761 104.4876 110.739 109.9107 110.4356 110.4869 110.625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 11 11 4 4 5 5 9 9 2 7 8 2 6 8 2 6 7 3 3 3 3 3 3 3 3 1 1 1 22 22 22 9 9 9 13 13 13 21 21 21 9 9 9 12 12 12 21 21 21 1 1 15 15 1 1 14 14 11 11 29 29 11 11 30 30 6 6 18 18 6 6 17 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 9 9 9 9 9 9 11 11 11 11 11 11 6 6 6 7 7 7 8 8 8 16 16 19 19 19 20 20 20 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 10 22 10 22 10 22 14 15 14 15 14 15 16 16 16 19 19 19 20 20 20 17 18 33 34 35 36 37 38 12 13 21 12 13 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 17 29 17 29 18 30 18 30 16 31 16 31 16 32 16 32 14 31 14 31 15 32 15 2.7818 124.3095 -131.39 -9.8623 115.5002 -122.9721 -160.5846 17.8481 -26.748 151.6846 84.4957 -97.0717 -50.5173 -179.0645 79.0369 -41.2228 87.6462 -171.391 -52.0578 178.3684 77.8226 -41.7615 141.9484 165.5636 46.4998 -75.9247 170.2393 51.3287 -71.2019 -161.6451 74.1538 -45.6329 82.2997 -41.9013 -161.688 175.5081 -65.2761 55.1057 -59.5146 59.7011 -179.9171 61.3774 -179.4068 -59.025 -61.1525 179.1846 59.8754 178.1914 58.5285 -60.7807 57.1794 -62.4835 178.2073 179.0202 0.8949 0.6801 -177.4452 -179.6929 -0.8223 -1.3498 177.5208 0.6088 -177.9527 178.7214 0.1599 0.7124 -179.7926 -178.1436 1.3514 -177.2892 1.2818 -1.219 177.352 176.8476 -2.6578 0.5418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 321.22516099999984 AuxInfo=1/0/N:12,13,19,20,17,18,14,15,10,16,11,9,4,5,7,8,6,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1,18.4,19.1/rA:38SS1P4O1O1OOONCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s3;s3;s3;s1;s9;s1;s10;s10;s11;s11;s6;s14s16;s15s16;s7;s8;s10;s9;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.196549 0.000000 6.983920 1.950293 0.000000 1.457351 8.182560 7.804998 0.000000 1.456913 7.656853 7.408718 2.515032 0.000000 5.896992 3.049395 1.621298 6.513839 6.491278 0.000000 8.353605 3.038037 1.628558 9.021184 8.850500 2.508489 0.000000 7.161481 3.059856 1.627043 8.067415 7.281085 2.525202 2.510877 0.000000 1.709107 7.149966 7.387829 2.576192 2.575430 6.483960 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5.399402 9.352231 10.131113 10.717898 10.906968 9.283652 11.381195 11.882719 12.047131 7.800693 6.766334 5.779023 4.249256 1.809069 1.814607 0.000000 8.685638 4.625289 3.636956 9.866287 8.539594 4.678320 4.259165 2.057461 9.250677 10.569378 7.124362 10.900411 11.764354 5.873881 7.484380 5.227772 4.743144 6.631783 5.656922 1.099438 10.542231 9.428392 11.878359 11.087774 10.177802 11.711037 12.695411 11.948564 5.956377 8.559133 3.720782 7.176717 6.022234 5.873249 6.343781 0.000000 8.676789 3.189721 2.936185 9.879910 8.765259 4.431635 3.753083 2.143015 8.914789 10.129135 7.061588 10.222225 11.454234 5.886431 7.326803 5.045052 4.707918 6.412465 4.893842 1.105522 10.103959 9.158514 11.148848 10.412767 9.381182 11.559592 12.312048 11.647347 6.073065 8.384766 3.794268 6.893398 5.383047 4.785445 5.680607 1.810995 0.000000 9.527579 4.126407 3.080757 10.559046 9.652281 4.464225 3.052422 2.130695 10.035250 11.220956 7.793515 11.459395 12.529707 6.715167 7.851213 5.429248 5.393828 6.753177 4.299956 1.103001 11.059738 10.364742 12.351593 11.762811 10.627771 12.521535 13.374668 12.825487 7.042005 8.869202 4.558233 7.045606 4.474914 4.517021 5.159778 1.809484 1.815999 0.000000 0.5374886 0.0976538 0.0947427 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= 250 250 250 250 250 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 69106 LenC2= 11139 LenP2D= 32718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 7.01D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 244 244 245 245 245 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1995.84541938922 -1995.86509100391 -0.019671614690 -1996.41512604422 -0.550035040309 -1996.47738700655 -0.062260962330 -1996.61128604351 -0.133899036960 -1996.62029415003 -0.009008106513 -1996.62247600849 -0.002181858460 -1996.62291868747 -0.000442678987 -1996.62295366624 -0.000034978766 -1996.62295513447 -0.000001468232 -1996.62293332192 0.000021812555 -1996.62293507433 -0.000001752412 -1996.62293417924 0.000000895089 -1996.62293542247 -0.000001243230 -1996.62293544829 -0.000000025822 -1996.62293544971 -0.000000001421 -1996.62293544981 -0.000000000098 -1996.62293544993 -0.000000000124 -1996.62293544989 0.000000000047 -1996.62293545 19 1.992182046841e+03 -8.988316694137e+03 2.860772783382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.89501118e+00 -1.63217020e+00 -4.65640450e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 15 8 8 8 8 8 7 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 1 0.043459828 -0.083044169 -0.050539103 -0.011459888 -0.029950135 -0.039696380 0.007151740 -0.012329118 -0.025435160 -0.075536557 -0.020916331 0.147285603 -0.011499651 0.144082664 -0.088799511 -0.013676941 -0.002524247 0.050852940 0.035484677 0.017617604 0.014237975 -0.011698184 0.038885104 0.016553093 -0.006846332 -0.018567208 -0.017787516 -0.010928684 -0.001746722 -0.011732232 0.043251034 -0.011617865 0.008313180 0.008555150 -0.004850483 -0.001357394 -0.008740916 -0.004348586 0.004091808 0.000369242 0.004475146 -0.008019037 -0.002010613 -0.004239916 0.007953561 -0.010658785 0.003830850 -0.004249732 -0.007666584 0.010034232 -0.012785981 0.001091494 -0.008316366 0.011149159 0.004304876 -0.023694044 0.015546599 0.018893213 0.009316478 -0.020635509 0.004641481 0.006319723 0.007431663 0.000913361 0.004578121 0.005668703 0.000222070 -0.006786830 0.000604540 -0.004088609 -0.000396705 -0.005870547 0.006157860 0.002341848 0.000239167 -0.002114019 0.003442286 0.003403285 -0.000118978 -0.007743446 0.001474984 -0.001741244 0.000117956 -0.006220080 -0.004411742 0.004534716 -0.002388501 -0.005727883 0.000971111 0.003929852 0.007214918 0.001574895 -0.001651391 0.003406451 -0.002997607 0.003042503 0.004998102 0.002635617 0.000571791 -0.001414768 -0.009072761 -0.004348878 -0.005492624 -0.001657741 0.006113957 -0.001087952 0.004768993 0.003656793 -0.000910973 -0.001763208 -0.008880084 0.007716429 -0.002963856 -0.001724121 0.147285603 0.027254999 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1996.72086746537 -1996.72090143985 -0.000033974478 -1996.72089712875 0.000004311099 -1996.72090182866 -0.000004699914 -1996.72090196998 -0.000000141315 -1996.72090199145 -0.000000021475 -1996.72090200015 -0.000000008698 -1996.72090200091 -0.000000000758 -1996.72090200098 -0.000000000072 -1996.72090200100 -0.000000000018 -1996.72090200 10 1.989455957995e+03 -8.746786742955e+03 2.742602445323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V -88.298727 -88.082974 -76.533394 -18.827405 -18.819515 -18.818546 -18.765401 -18.763938 -14.031814 -9.998655 -9.968378 -9.967770 -9.962086 -9.948800 -9.942036 -9.941802 -9.936001 -9.935230 -9.894989 -9.887689 -7.889813 -7.683554 -6.502229 -5.909688 -5.908032 -5.906916 -5.710030 -5.696142 -5.695961 -4.718654 -4.718226 -4.718161 -1.007012 -0.972970 -0.968636 -0.954489 -0.879681 -0.832823 -0.811964 -0.730239 -0.712250 -0.708054 -0.693566 -0.660558 -0.648208 -0.630949 -0.624885 -0.590630 -0.574696 -0.542128 -0.537624 -0.504780 -0.484347 -0.479981 -0.456368 -0.449361 -0.436567 -0.427190 -0.424847 -0.422841 -0.418357 -0.412452 -0.409703 -0.407347 -0.397354 -0.390167 -0.384686 -0.380604 -0.368709 -0.350349 -0.347146 -0.346168 -0.335073 -0.323197 -0.312461 -0.310404 -0.306983 -0.306258 -0.280162 -0.277193 -0.262758 -0.257904 -0.248086 -0.244795 -0.241912 -0.239097 -0.233439 -0.231231 -0.215430 -0.100435 -0.087161 -0.074823 -0.067744 -0.039316 -0.033332 -0.014167 -0.004374 0.007551 0.009805 0.054438 0.067757 0.069719 0.081412 0.091269 0.100759 0.102472 0.108944 0.110670 0.114875 0.128677 0.132661 0.135182 0.143083 0.152245 0.155885 0.157608 0.160606 0.165588 0.167787 0.176201 0.178814 0.184554 0.194044 0.195379 0.199779 0.215107 0.215973 0.228498 0.231517 0.239218 0.242107 0.255491 0.266594 0.275094 0.281046 0.286224 0.291532 0.295106 0.306234 0.310945 0.316330 0.327626 0.330246 0.334359 0.344113 0.356538 0.362430 0.372148 0.379114 0.381064 0.386093 0.392434 0.398009 0.408060 0.425988 0.432713 0.451693 0.455400 0.466553 0.473524 0.486575 0.491425 0.498542 0.533940 0.540474 0.557726 0.561282 0.575722 0.587446 0.596941 0.606927 0.608937 0.618551 0.625161 0.636287 0.644169 0.651001 0.691023 0.701055 0.708696 0.729355 0.735945 0.771036 0.781489 0.793911 0.800768 0.810362 0.823027 0.827077 0.834157 0.853085 0.863959 0.880731 0.888931 0.891000 0.924072 0.936203 0.955556 0.965369 0.973139 0.978889 0.991650 1.006414 1.025824 1.028147 1.041780 1.045864 1.051741 1.058755 1.068359 1.090844 1.094872 1.098670 1.123356 1.135621 1.168068 1.201359 1.241026 1.252143 1.280352 1.326136 1.347732 1.417575 1.435192 1.489270 1.564127 1.586079 1.742952 4.550254 4.681632 4.686115 5.061836 5.096679 5.112916 5.123580 5.164573 5.181625 6.207688 7.265589 7.389195 22.243271 22.468202 22.476623 22.486117 22.496300 22.547616 22.599586 22.625452 22.631135 22.679684 22.749420 31.444106 41.404436 41.432526 41.445530 41.456322 41.536647 166.567770 191.452333 191.633253 121.098185 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0.59750 1.79784 1.79626 1.79618 0.20938 0.20897 0.20887 0.70651 0.69221 0.69268 0.52431 0.38542 0.35802 0.74115 1.22720 0.97906 1.00888 1.08635 0.91771 1.80440 1.79424 1.79416 0.21089 0.21238 0.21244 0.76144 0.63436 0.63267 0.89815 0.64440 0.64823 0.74234 1.22716 0.95585 1.02508 1.03689 0.45273 1.82745 1.82971 1.82908 0.16652 0.16447 0.16478 0.51791 0.56775 0.55781 0.39125 0.32125 0.34917 1.13286 0.85891 0.97834 1.01896 1.17771 1.17721 0.90731 0.47249 0.48271 0.33165 1.13287 0.85890 0.97978 1.01304 1.23198 0.90862 1.11899 0.50516 0.32853 0.46189 1.13239 0.85933 0.94021 0.94695 0.98592 1.29629 1.13303 0.25697 0.50407 0.44138 1.13247 0.85934 0.94523 0.94450 1.11943 1.08638 1.18439 0.41196 0.34652 0.42737 1.13247 0.85933 0.94488 0.94894 1.17841 1.03364 1.17699 0.43350 0.37160 0.38914 1.15983 0.83043 0.86349 0.88077 1.13830 0.89353 0.87139 0.44494 0.19505 0.22790 1.17442 0.81419 0.73814 0.53811 0.84778 0.79479 0.92454 0.05941 0.01556 0.16666 1.17444 0.81392 0.75087 0.57677 0.78337 0.88249 0.90949 -0.06655 0.15205 0.05253 1.17426 0.81431 0.72697 0.68614 0.93495 0.87507 0.89230 0.22878 0.15313 0.16869 1.17426 0.81435 0.72608 0.68503 0.85716 0.92675 0.92521 0.11948 0.23667 0.20268 1.17439 0.81404 0.75578 0.54843 0.91014 0.82344 0.87876 -0.03848 0.18114 0.16955 1.17439 0.81407 0.75587 0.54067 0.93285 0.80901 0.87171 0.02883 0.16873 0.11966 1.17449 0.81404 0.77863 0.31068 0.74367 0.86350 0.90949 -0.07154 0.07118 0.02967 1.17435 0.81409 0.75371 0.53615 0.92878 0.82591 0.87191 0.05836 0.17697 0.15539 1.17437 0.81409 0.75371 0.54676 0.90805 0.82690 0.88579 0.03945 0.20360 0.18748 1.17439 0.81439 0.75153 0.67455 0.95264 0.73534 0.93433 0.19385 0.07951 0.16588 1.17439 0.81440 0.75144 0.67596 0.83820 0.96093 0.82238 0.13059 0.18886 0.11802 0.51328 0.24067 0.49051 0.20385 0.50836 0.27821 0.50962 0.28407 0.50879 0.24797 0.50664 0.23173 0.50923 0.27520 0.50896 0.29151 0.50691 0.21263 0.50613 0.20703 0.50748 0.20869 0.50948 0.22592 0.51098 0.24020 0.50753 0.25025 0.51155 0.24431 0.51087 0.23926 0.50820 0.25079 0.51110 0.23993 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 37 38 S S P O O O O O N 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 H 0.929168 -0.208104 0.872789 -0.538149 -0.539758 -0.496541 -0.457584 -0.468918 -0.505637 -0.073594 -0.029384 -0.654589 -0.667669 -0.217185 -0.215785 0.376191 -0.295629 -0.340204 -0.476405 -0.475172 0.246051 0.305632 0.213428 0.206313 0.243246 0.261637 0.215569 0.199526 0.280452 0.286842 0.283836 0.264598 0.248815 0.242217 0.244144 0.249869 0.241010 0.248975 0.00000 1.75892259e+00 -1.29209702e+00 -6.20135786e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4707 -3.2842 -1.5762 5.7670 -122.7142 -142.9378 -139.0610 15.5619 9.1498 -12.6367 12.1902 -8.0335 -4.1566 15.5619 9.1498 -12.6367 38.2446 46.7525 27.3908 -13.9277 -57.6426 -43.0451 -23.8009 18.8212 11.4901 -54.5039 -11084.1935 -1593.2347 -1171.9559 -68.6857 136.6660 -151.2696 -90.3997 -51.1454 -114.1297 -2192.6670 -2161.9539 -440.1358 -257.0994 -65.6471 -77.6620 0 -1996.720902 6.91E-9 5.943E-5 9.0630848,-5.9727219,-3.0903629,11.5698815,6.8026493,-9.3950972 C01 [X(C11H18N1O5P1S2)] 1.7589226 -1.292097 -0.6201358 @ 0.000102909 -0.000013205 -0.000073578 -0.000005942 -0.000041997 -0.000044897 -0.000005979 0.000046437 0.000072724 -0.000022221 -0.000008932 0.000043277 -0.000030570 0.000008698 0.000028173 -0.000101606 0.000033696 -0.000053395 0.000073093 -0.000042347 -0.000042430 0.000003925 -0.000022106 -0.000030204 0.000184400 0.000185984 -0.000012995 -0.000277323 -0.000331515 0.000048428 -0.000089296 -0.000021268 0.000002694 0.000034603 0.000101421 0.000030909 0.000075759 0.000044236 -0.000000268 0.000063503 0.000003761 -0.000000224 0.000010943 -0.000001422 -0.000008745 0.000121269 -0.000045750 0.000083956 -0.000083958 0.000043716 -0.000045225 -0.000025181 -0.000006739 -0.000005965 -0.000044202 0.000074327 0.000011265 -0.000020843 0.000024216 0.000053901 0.000023671 0.000028117 -0.000012002 0.000011383 -0.000003843 -0.000040795 0.000008035 -0.000005611 -0.000016970 -0.000001257 -0.000010552 -0.000001465 -0.000015995 0.000004961 -0.000005723 0.000005507 -0.000020031 -0.000011563 -0.000003528 -0.000008824 -0.000021587 0.000006663 -0.000001007 0.000007217 -0.000012508 -0.000001417 0.000010701 -0.000005063 0.000000639 -0.000011602 0.000017753 -0.000015922 0.000025361 0.000002399 -0.000000702 -0.000009495 -0.000009069 -0.000010788 0.000005359 0.000003723 0.000006712 0.000006373 0.000003720 -0.000009863 -0.000012103 0.000005216 0.000000007 0.000011136 0.000004903 0.000015890 0.000016090 -0.000008837 0.000001020 0.000003664 321.22516099999984 AuxInfo=1/0/N:12,13,19,20,17,18,14,15,10,16,11,9,4,5,7,8,6,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1,18.4,19.1/rA:38SS1P4O1O1OOONCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s3;s3;s3;s1;s9;s1;s10;s10;s11;s11;s6;s14s16;s15s16;s7;s8;s10;s9;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000074384 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C11H18NO5PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.22516099999984 0 1 AuxInfo=1/0/N:12,13,19,20,17,18,14,15,10,16,11,9,4,5,7,8,6,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1,18.4,19.1/rA:38SS1P4O1O1OOONCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s3;s3;s3;s1;s9;s1;s10;s10;s11;s11;s6;s14s16;s15s16;s7;s8;s10;s9;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8674.inp" -scrdir="/scratch/" chk=000074384-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 000074384 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 32 32 31 16 16 16 16 16 14 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 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 1 0 0 0 0 0 2 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 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 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| 0.000453 0.000078 0.068348 0.027714 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.999197e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2018.0074282857 260 588 260 89 89 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 38 38 38 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 0 0 321.22516099999984 AuxInfo=1/0/N:12,13,19,20,17,18,14,15,10,16,11,9,4,5,7,8,6,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1,18.4,19.1/rA:38SS1P4O1O1OOONCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s3;s3;s3;s1;s9;s1;s10;s10;s11;s11;s6;s14s16;s15s16;s7;s8;s10;s9;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.488037 0.000000 7.238449 2.056759 0.000000 1.634818 8.457227 8.082603 0.000000 1.631980 8.139169 7.789456 2.870431 0.000000 6.053642 3.273049 1.747063 6.674503 6.746736 0.000000 8.635663 3.241582 1.718908 9.294221 9.244187 2.627925 0.000000 7.426485 3.250989 1.721164 8.430409 7.620494 2.639624 2.639636 0.000000 1.882141 7.389810 7.658350 2.874052 2.802157 6.753466 9.178317 8.032258 0.000000 2.853132 8.271732 8.645246 3.054599 3.979110 7.663713 10.076219 9.217387 1.500626 0.000000 1.880690 5.820476 5.395315 2.818875 2.846692 4.173632 6.757486 5.676326 2.938380 3.987898 0.000000 4.160880 8.145424 8.877972 4.541382 5.194142 8.133225 10.338244 9.581719 2.434532 1.546023 4.941954 0.000000 3.471159 9.759194 10.033504 3.332135 4.238112 8.971437 11.458811 10.491708 2.551401 1.545602 5.038938 2.570681 0.000000 2.830511 5.126808 4.658000 4.085705 3.134585 3.747773 6.155692 4.635500 3.636401 4.935296 1.404171 5.686939 6.007776 0.000000 2.827986 5.696275 5.156406 3.052605 4.076528 3.695760 6.284397 5.762555 3.768489 4.418906 1.404440 5.312749 5.538327 2.475146 0.000000 4.641606 3.778919 2.791221 5.335267 5.373347 1.415072 4.006673 3.372183 5.387828 6.344053 2.760976 6.920678 7.609201 2.434495 2.436075 0.000000 4.144697 4.034969 3.284480 5.209235 4.515848 2.477820 4.768811 3.286995 4.861462 6.065729 2.415470 6.659801 7.259076 1.410261 2.849455 1.415010 0.000000 4.140973 4.726503 3.954228 4.446468 5.213314 2.396294 4.931566 4.743321 4.953820 5.646428 2.412363 6.333307 6.870652 2.844380 1.409900 1.412890 2.471258 0.000000 9.305563 3.608780 2.761155 9.816071 10.112675 3.430320 1.482971 4.052329 9.717022 10.438864 7.447696 10.588189 11.868642 7.051862 6.763895 4.758554 5.739918 5.378920 0.000000 8.622687 3.691082 2.750987 9.742018 8.679960 4.060038 3.325973 1.485644 9.090483 10.324759 6.951583 10.571131 11.607221 5.794429 7.153569 4.791696 4.537641 6.176138 4.657147 0.000000 2.870521 8.078794 8.332287 2.627287 4.298168 7.215858 9.645702 9.029916 2.099539 1.106272 3.737805 2.175210 2.172122 4.891561 3.825073 5.942008 5.901094 5.046139 9.915966 10.230997 0.000000 2.338358 7.903145 8.203285 3.492399 2.611605 7.403646 9.787538 8.407399 1.041701 2.124002 3.574349 2.852569 2.687658 4.003194 4.609916 6.035697 5.300975 5.766060 10.421304 9.366645 2.976062 0.000000 4.985227 8.897453 9.669076 5.065384 6.101739 8.882399 11.054750 10.481973 3.406365 2.182940 5.796051 1.105294 2.813790 6.654543 5.983953 7.712716 7.585325 6.994826 11.188741 11.500226 2.516735 3.848617 0.000000 4.583207 8.534731 9.359064 5.185648 5.310658 8.739028 10.899675 9.938164 2.731189 2.199720 5.483826 1.106015 2.835164 6.038807 6.067004 7.512939 7.068545 7.082461 11.229798 10.824097 3.102536 2.739817 1.788321 0.000000 4.298131 7.157855 8.012344 4.824129 5.420552 7.379804 9.457771 8.815574 2.640043 2.193351 4.644314 1.102571 3.526411 5.280186 4.915866 6.258211 6.074020 5.748478 9.653924 9.773609 2.514714 3.209415 1.797994 1.790912 0.000000 3.099402 10.020110 10.069894 2.662435 3.772532 8.879650 11.444547 10.436521 2.834539 2.193429 4.824567 3.526995 1.103563 5.864169 5.320339 7.496960 7.154623 6.713495 11.916485 11.610327 2.499457 2.979898 3.814421 3.852002 4.365055 0.000000 4.428261 10.425227 10.766862 4.016579 5.305017 9.680988 12.137700 11.342357 3.498124 2.191894 5.893107 2.817142 1.105386 6.944684 6.204546 8.358788 8.135131 7.508156 12.439002 12.481912 2.531380 3.726526 2.608383 3.174128 3.827469 1.788106 0.000000 3.931243 10.122041 10.482765 4.120433 4.328537 9.535946 11.988675 10.830724 2.827017 2.196796 5.560348 2.839784 1.107477 6.335844 6.260810 8.158580 7.638664 7.570991 12.471486 11.854396 3.098894 2.546651 3.189312 2.655548 3.846106 1.800517 1.787860 0.000000 2.939566 5.700733 5.348910 4.421966 2.695692 4.656480 6.907983 5.065230 3.620576 5.066165 2.175061 5.801840 5.993160 1.094304 3.457277 3.437562 2.187423 3.938095 7.897901 6.039404 5.245909 3.692616 6.840098 5.960842 5.502288 5.856984 7.012441 6.136077 0.000000 2.932292 6.582398 6.100414 2.567639 4.378191 4.584684 7.110513 6.800367 3.847159 4.142339 2.173692 5.138605 5.135032 3.456211 1.094400 3.440691 3.943086 2.191545 7.444826 8.208763 3.343517 4.772702 5.645960 6.007842 4.871207 4.857470 5.661611 5.995983 4.343775 0.000000 5.013384 3.808764 2.996630 6.192833 5.125022 2.730853 4.523161 2.532979 5.643393 6.932637 3.417726 7.436455 8.112062 2.183313 3.943011 2.180700 1.094209 3.456671 5.673897 3.617458 6.866441 5.946697 8.406615 7.735602 6.820624 8.034016 9.027815 8.391830 2.537436 5.036398 0.000000 5.015968 4.990492 4.165356 5.052632 6.190348 2.585683 4.803469 5.183944 5.782293 6.277987 3.418351 6.909553 7.496928 3.937247 2.188112 2.168959 3.450500 1.093295 4.992476 6.618084 5.539613 6.664583 7.444649 7.750754 6.293737 7.341544 8.018498 8.285830 5.031042 2.552650 4.342412 0.000000 10.311827 4.547754 3.634817 10.794312 11.077710 4.341557 2.056063 4.652332 10.786167 11.517708 8.444011 11.685102 12.935297 8.019860 7.748941 5.720212 6.677674 6.347848 1.099563 5.059348 10.979025 11.482809 12.279074 12.328714 10.752266 12.955639 13.505947 13.545842 8.845181 8.412920 6.538631 5.914468 0.000000 9.443837 3.069367 2.920588 10.030704 10.287518 3.864745 2.142031 4.357805 9.640763 10.324940 7.626159 10.313657 11.805899 7.210334 7.000984 5.053729 5.943626 5.681799 1.105479 4.801794 9.853793 10.331696 10.893927 10.916204 9.322381 11.955732 12.349272 12.369545 8.017977 7.687296 5.858706 5.357579 1.811640 0.000000 8.882023 4.040329 3.134304 9.227507 9.810734 3.226402 2.128749 4.540799 9.353631 9.968260 7.057009 10.181903 11.368517 6.861626 6.203233 4.466271 5.640405 4.815684 1.103339 5.399402 9.352231 10.131114 10.717899 10.906968 9.283652 11.381195 11.882719 12.047131 7.800693 6.766334 5.779024 4.249256 1.809069 1.814607 0.000000 8.685639 4.625290 3.636956 9.866287 8.539595 4.678319 4.259165 2.057461 9.250678 10.569379 7.124362 10.900411 11.764354 5.873881 7.484380 5.227772 4.743145 6.631783 5.656923 1.099438 10.542231 9.428392 11.878359 11.087774 10.177802 11.711037 12.695412 11.948564 5.956378 8.559132 3.720783 7.176718 6.022234 5.873249 6.343781 0.000000 8.676789 3.189721 2.936184 9.879910 8.765258 4.431634 3.753083 2.143014 8.914789 10.129134 7.061588 10.222224 11.454234 5.886431 7.326802 5.045051 4.707918 6.412464 4.893842 1.105522 10.103959 9.158514 11.148849 10.412766 9.381182 11.559591 12.312048 11.647346 6.073065 8.384765 3.794268 6.893398 5.383047 4.785446 5.680607 1.810995 0.000000 9.527580 4.126407 3.080757 10.559046 9.652282 4.464225 3.052422 2.130696 10.035250 11.220956 7.793515 11.459395 12.529707 6.715167 7.851213 5.429248 5.393829 6.753177 4.299956 1.103001 11.059738 10.364742 12.351593 11.762810 10.627771 12.521535 13.374668 12.825487 7.042005 8.869202 4.558234 7.045607 4.474914 4.517022 5.159778 1.809484 1.815999 0.000000 C11H18NO5PS2 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 0 0 321.22516099999984 AuxInfo=1/0/N:12,13,19,20,17,18,14,15,10,16,11,9,4,5,7,8,6,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1,18.4,19.1/rA:38SS1P4O1O1OOONCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s3;s3;s3;s1;s9;s1;s10;s10;s11;s11;s6;s14s16;s15s16;s7;s8;s10;s9;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5374886 0.0976538 0.0947427 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 69106 LenC2= 11139 LenP2D= 32718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 7.01D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 244 244 245 245 245 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1995.89548213901 -1995.34686769219 0.548614446825 -1995.53532937171 -0.188461679525 -1995.62719759726 -0.091868225553 -1996.67304601243 -1.045848415168 -1996.59935265986 0.073693352571 -1996.61422391172 -0.014871251859 -1996.71829882552 -0.104074913797 -1996.72052431133 -0.002225485816 -1996.72077981159 -0.000255500260 -1996.72079963315 -0.000019821554 -1996.72085239903 -0.000052765885 -1996.72085070038 0.000001698658 -1996.72085313390 -0.000002433528 -1996.72085369125 -0.000000557347 -1996.72085426889 -0.000000577644 -1996.72085430659 -0.000000037691 -1996.72085430874 -0.000000002156 -1996.72085430887 -0.000000000128 -1996.72085430896 -0.000000000092 -1996.72085430889 0.000000000072 -1996.72085431 21 1.989456302576e+03 -8.746787349405e+03 2.742602764235e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224974 IEndB= 224974 NGot= 402653184 MDV= 402512711 LenX= 402512711 LenY= 402444670 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652540 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 4.23D+02 7.00D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 2.73D+02 3.74D+00. 114 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 1.53D+00 1.33D-01. 114 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 1.04D-03 2.83D-03. 81 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 1.97D-07 4.30D-05. 11 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 1.64D-11 3.45D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 2.45D-15 8.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 551 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.871 2.982 185.618 -2.980 5.834 185.110 424.843 8.669 401.202 -1.781 5.184 429.938 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3505.300S Tue Jun 6 17:47:32 2017 -88.29873 -88.08295 -76.53339 -18.82741 -18.81951 -18.81855 -18.76540 -18.76393 -14.03181 -9.99866 -9.96838 -9.96777 -9.96208 -9.94881 -9.94203 -9.94180 -9.93600 -9.93523 -9.89499 -9.88769 -7.88981 -7.68353 -6.50222 -5.90969 -5.90803 -5.90691 -5.71000 -5.69612 -5.69593 -4.71865 -4.71822 -4.71816 -1.00701 -0.97297 -0.96864 -0.95449 -0.87968 -0.83283 -0.81196 -0.73024 -0.71225 -0.70805 -0.69357 -0.66055 -0.64821 -0.63095 -0.62489 -0.59063 -0.57470 -0.54213 -0.53762 -0.50478 -0.48435 -0.47998 -0.45637 -0.44936 -0.43657 -0.42719 -0.42485 -0.42284 -0.41836 -0.41245 -0.40970 -0.40735 -0.39736 -0.39017 -0.38468 -0.38060 -0.36871 -0.35035 -0.34715 -0.34617 -0.33507 -0.32320 -0.31246 -0.31040 -0.30698 -0.30626 -0.28016 -0.27719 -0.26276 -0.25791 -0.24808 -0.24479 -0.24191 -0.23909 -0.23341 -0.23123 -0.21543 -0.10043 -0.08716 -0.07482 -0.06774 -0.03930 -0.03333 -0.01417 -0.00436 0.00755 0.00980 0.05445 0.06776 0.06972 0.08142 0.09128 0.10076 0.10248 0.10895 0.11066 0.11487 0.12867 0.13266 0.13518 0.14308 0.15225 0.15589 0.15760 0.16061 0.16560 0.16779 0.17620 0.17882 0.18456 0.19404 0.19538 0.19978 0.21511 0.21598 0.22853 0.23153 0.23925 0.24212 0.25554 0.26659 0.27511 0.28105 0.28624 0.29153 0.29513 0.30624 0.31096 0.31630 0.32763 0.33026 0.33442 0.34414 0.35654 0.36240 0.37214 0.37912 0.38104 0.38610 0.39243 0.39807 0.40808 0.42598 0.43272 0.45172 0.45542 0.46657 0.47355 0.48659 0.49145 0.49857 0.53395 0.54049 0.55774 0.56128 0.57575 0.58747 0.59696 0.60693 0.60894 0.61854 0.62513 0.63629 0.64416 0.65099 0.69103 0.70106 0.70873 0.72937 0.73594 0.77103 0.78150 0.79391 0.80076 0.81036 0.82303 0.82710 0.83414 0.85307 0.86396 0.88074 0.88895 0.89102 0.92410 0.93621 0.95556 0.96537 0.97315 0.97890 0.99166 1.00641 1.02583 1.02816 1.04178 1.04587 1.05174 1.05876 1.06837 1.09085 1.09489 1.09867 1.12336 1.13562 1.16809 1.20136 1.24103 1.25215 1.28036 1.32614 1.34773 1.41758 1.43520 1.48927 1.56414 1.58607 1.74293 4.55024 4.68164 4.68613 5.06182 5.09670 5.11298 5.12365 5.16457 5.18162 6.20769 7.26561 7.38920 22.24327 22.46820 22.47662 22.48611 22.49630 22.54762 22.59959 22.62545 22.63113 22.67968 22.74942 31.44411 41.40444 41.43253 41.44554 41.45632 41.53664 166.56778 191.45236 191.63325 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 37 38 S S P O O O O O N 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 H 0.929258 -0.208262 0.873073 -0.538172 -0.539807 -0.496562 -0.457601 -0.468936 -0.505713 -0.073469 -0.029464 -0.654612 -0.667701 -0.217033 -0.215814 0.376027 -0.295507 -0.340202 -0.476373 -0.475125 0.246037 0.305632 0.213432 0.206319 0.243242 0.261629 0.215571 0.199527 0.280400 0.286845 0.283804 0.264599 0.248813 0.242202 0.244131 0.249866 0.240985 0.248962 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 20 S S P O O O O O N C C C C C C C C C C C 0.929258 -0.208262 0.873073 -0.538172 -0.539807 -0.496562 -0.457601 -0.468936 -0.200081 0.172568 -0.029464 0.008381 0.009026 0.063367 0.071030 0.376027 -0.011703 -0.075603 0.258773 0.264687 0.00000 -1.66606740e+00 1.49403294e+00 -3.73449200e-01 2.90870844e+02 2.98200729e+00 1.85617955e+02 -2.98024948e+00 5.83389693e+00 1.85109538e+02 -9.5961 -2.9761 -0.0028 -0.0023 -0.0020 0.9121 5.4742 11.2274 26.8904 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.4878 9.0911 26.8171 34.9815 40.3694 48.1966 52.5488 74.2375 86.1892 109.7559 112.2964 126.2376 138.4700 143.7994 154.2382 176.2795 193.8249 211.3612 226.0533 230.3821 235.4818 252.1827 261.7622 281.7557 305.6935 323.9525 356.8925 373.8001 378.8815 396.7735 414.2166 425.4409 430.9345 475.7979 480.7186 500.7641 524.0955 575.6103 617.1735 686.5676 688.6673 696.1567 716.7002 794.4507 798.6872 829.3089 833.5450 846.6810 851.4873 916.6410 931.7878 935.4492 940.7217 955.3225 963.3782 970.1726 977.4263 993.2929 1051.2125 1107.1086 1113.0689 1113.3890 1124.4072 1131.0441 1132.5081 1137.0016 1161.6692 1165.5780 1191.9361 1273.9235 1286.1995 1288.4164 1373.8335 1376.9584 1385.0316 1396.4016 1400.6047 1422.0668 1424.0191 1457.7705 1458.5902 1459.4529 1461.6028 1463.5324 1468.4596 1470.1418 1477.5894 1486.3547 1585.8496 1599.1513 2974.3802 2984.1131 2986.8958 2988.7712 3019.8745 3068.5551 3081.2760 3093.1461 3094.5226 3096.1159 3104.3333 3135.5403 3138.5422 3156.5473 3158.7535 3173.1309 3181.8299 3329.6234 4.3518 4.0786 5.2005 4.4326 3.3548 3.5535 3.7727 3.8248 5.2035 1.6127 2.4610 1.2171 3.2558 5.0624 4.0823 6.3099 6.8656 1.0671 6.6565 7.2443 1.8797 6.3383 2.2806 3.2050 7.3938 5.4503 5.8605 5.9160 2.9767 7.4075 2.9658 5.8214 2.9772 6.2752 6.7968 3.2672 3.7593 7.5724 7.3179 10.0892 9.4479 12.0721 3.9343 13.4835 2.8908 3.8362 1.4744 1.6522 1.5571 1.2837 2.3188 4.1763 1.4988 11.3197 1.3469 11.0689 1.3611 5.1371 2.4273 1.2926 1.2425 1.2433 1.7823 1.3012 1.3002 2.1402 1.7949 1.4775 2.4584 1.2893 1.2655 1.4368 1.1742 1.2139 7.0318 1.2066 3.6406 1.1230 1.1197 1.0534 1.0562 1.0502 1.0493 2.1852 1.0559 1.0553 1.0521 1.0456 6.1576 8.0925 1.0371 1.0360 1.0302 1.0303 1.0843 1.0991 1.0988 1.1048 1.1000 1.1046 1.1001 1.1035 1.1038 1.0889 1.0895 1.0974 1.0968 1.0740 0.0001 0.0002 0.0022 0.0032 0.0032 0.0049 0.0061 0.0124 0.0228 0.0114 0.0183 0.0114 0.0368 0.0617 0.0572 0.1155 0.1520 0.0281 0.2004 0.2265 0.0614 0.2375 0.0921 0.1499 0.4071 0.3370 0.4398 0.4870 0.2518 0.6871 0.2998 0.6208 0.3257 0.8370 0.9254 0.4827 0.6084 1.4782 1.6423 2.8020 2.6400 3.4470 1.1907 5.0140 1.0865 1.5545 0.6036 0.6978 0.6651 0.6355 1.1862 2.1532 0.7815 6.0867 0.7365 6.1384 0.7661 2.9862 1.5804 0.9334 0.9069 0.9081 1.3276 0.9807 0.9825 1.6302 1.4271 1.1826 2.0578 1.2328 1.2335 1.4053 1.3057 1.3560 7.9476 1.3863 4.2078 1.3380 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