Gaussian 09 GINC-KIMIK2111 CBGUSER 000121233 EM64L-G09RevD.01 26-Aug-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 138.1902 0 1 AuxInfo=1/0/N:7,8,5,6,4,3,1,2/E:(1,2)(3,4)(7,8)/rA:21SSNCCCCCHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19746.inp" -scrdir="/scratch/" chk=000121233.chk nprocshared=8 mem=21GB #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 000121233 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 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 0 0 2 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 5 20 6 21 4 7 8 5 6 9 10 11 12 13 14 15 16 17 18 19 1.8216 1.3411 1.8195 1.3411 1.4694 1.46 1.4599 1.54 1.5388 1.1011 1.0938 1.0958 1.0923 1.0947 1.094 1.0964 1.0974 1.0975 1.0963 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 4 4 7 3 3 3 5 5 6 1 1 1 4 4 10 2 2 2 4 4 12 3 3 3 14 14 15 3 3 3 17 17 18 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 20 21 7 8 8 5 6 9 6 9 9 4 10 11 10 11 11 4 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 96.4935 96.6335 110.1902 110.2095 110.7342 109.3944 109.1911 108.5297 116.088 106.284 107.0782 114.9629 109.0545 105.8253 113.374 108.9555 103.805 113.1343 102.7984 108.4713 112.493 111.903 107.5015 112.5413 112.7865 110.3622 109.5541 103.9604 107.1397 110.4432 112.9373 112.0719 107.1104 103.915 109.8703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 21 21 21 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 3 3 3 6 6 6 9 9 9 3 3 3 5 5 5 9 9 9 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 10 11 4 12 13 5 6 9 5 6 9 14 15 16 14 15 16 17 18 19 17 18 19 1 10 11 1 10 11 1 10 11 2 12 13 2 12 13 2 12 13 -176.9908 54.4174 -56.701 59.7474 -61.8319 -175.4741 -55.3723 176.5906 60.1915 -177.8742 54.0887 -62.3104 74.3207 -50.2496 -170.0426 -163.4868 71.9429 -47.85 168.8447 48.9313 -75.8089 46.6634 -73.25 162.0098 -65.3385 61.0674 176.1105 58.7451 -174.849 -59.806 177.6716 -55.9225 59.1206 -175.1136 -59.1605 61.9905 60.6978 176.6509 -62.1981 -57.7941 58.159 179.3099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 126 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 21 21 21 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= 3403 NPrTT= 15781 LenC2= 3245 LenP2D= 10875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.60D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00253 0.00311 0.00411 0.00700 0.00931 0.01424 0.02396 0.03999 0.04563 0.04933 0.05167 0.05287 0.05686 0.06216 0.07077 0.07136 0.07446 0.07554 0.11008 0.11809 0.13675 0.13876 0.15017 0.15936 0.15965 0.15984 0.16037 0.16128 0.16302 0.16675 0.17493 0.18521 0.19564 0.22743 0.24769 0.24935 0.25629 0.26304 0.27271 0.27918 0.30348 0.32601 0.33050 0.33853 0.33938 0.33971 0.34113 0.34204 0.34285 0.34345 0.34479 0.34606 0.35503 0.36718 0.38929 0.43754 RFO step: Lambda=-2.30151334D-08. 1 2 3 0.00169634 0.00000152 0.00000000 0.00000133 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.60937 2.62118 3.58487 2.62092 2.81794 2.80161 2.80020 2.91075 2.93037 2.12909 2.08006 2.08230 2.07579 2.08160 2.08226 2.11562 2.08658 2.08566 2.11671 2.08215 1.65665 1.68093 1.99774 1.97279 1.92316 1.96600 1.91834 1.92381 1.92421 1.84069 1.88802 1.93564 1.89474 1.88393 1.94884 1.88646 1.91314 1.97640 1.87059 1.83052 1.95999 1.91636 1.90436 1.93192 1.97767 1.89362 1.90374 1.87167 1.88158 1.90262 1.96965 1.94588 1.88408 1.87036 1.88770 -2.72410 1.41187 -0.66064 1.20843 -0.96274 -2.98550 -0.74503 -2.89815 1.30554 -2.96610 1.16397 -0.91553 1.09005 -1.05495 3.13928 -2.94688 1.19130 -0.89765 -3.11920 1.07081 -1.05785 0.90422 -1.18896 2.96557 -0.97508 1.14058 -3.03700 1.17476 -2.99276 -0.88715 -3.07419 -0.95853 1.14708 -2.99683 -0.87510 1.24695 1.10895 -3.05250 -0.93046 -0.89555 1.22618 -2.93496 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00005 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00008 -0.00010 -0.00022 0.00013 0.00023 -0.00019 0.00009 0.00002 0.00007 0.00010 -0.00008 -0.00020 -0.00001 0.00010 0.00001 0.00012 -0.00002 0.00001 -0.00005 -0.00003 -0.00001 0.00002 0.00006 -0.00003 -0.00001 0.00005 -0.00002 -0.00004 0.00004 -0.00002 0.00008 -0.00003 -0.00003 -0.00004 0.00004 -0.00023 -0.00011 -0.00014 -0.00021 -0.00017 -0.00020 -0.00144 -0.00145 -0.00143 -0.00169 -0.00170 -0.00167 0.00035 0.00040 0.00032 0.00055 0.00060 0.00052 -0.00129 -0.00129 -0.00137 -0.00130 -0.00130 -0.00139 0.00056 0.00042 0.00048 0.00059 0.00045 0.00051 0.00058 0.00045 0.00051 -0.00082 -0.00089 -0.00080 -0.00069 -0.00075 -0.00066 -0.00080 -0.00086 -0.00077 0.00000 -0.00001 0.00002 -0.00001 0.00012 0.00012 0.00011 0.00005 0.00000 -0.00004 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00002 -0.00009 0.00008 -0.00022 -0.00018 -0.00016 -0.00009 0.00002 0.00000 -0.00001 -0.00006 0.00016 -0.00003 0.00001 0.00013 -0.00004 -0.00003 -0.00003 0.00002 -0.00004 -0.00003 0.00009 0.00002 -0.00006 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00008 0.00000 0.00007 0.00002 0.00000 -0.00001 0.00105 0.00111 0.00107 -0.00141 -0.00150 -0.00140 -0.00039 -0.00032 -0.00053 0.00020 0.00026 0.00006 0.00042 0.00043 0.00041 -0.00016 -0.00015 -0.00017 -0.00055 -0.00052 -0.00056 0.00004 0.00007 0.00003 0.00012 0.00009 0.00000 0.00007 0.00004 -0.00005 0.00022 0.00018 0.00010 -0.00005 -0.00003 -0.00003 0.00006 0.00008 0.00008 0.00005 0.00007 0.00007 -0.00001 0.00003 0.00003 -0.00001 0.00007 0.00012 0.00011 0.00006 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00017 -0.00003 -0.00044 -0.00005 0.00007 -0.00028 0.00011 0.00001 0.00006 0.00004 0.00008 -0.00022 0.00000 0.00022 -0.00003 0.00008 -0.00005 0.00002 -0.00009 -0.00006 0.00008 0.00003 0.00001 -0.00005 -0.00001 0.00003 -0.00001 -0.00002 0.00007 -0.00010 0.00009 0.00004 -0.00002 -0.00004 0.00003 0.00082 0.00100 0.00093 -0.00162 -0.00167 -0.00160 -0.00182 -0.00178 -0.00195 -0.00149 -0.00144 -0.00162 0.00077 0.00083 0.00073 0.00039 0.00046 0.00036 -0.00184 -0.00181 -0.00194 -0.00126 -0.00122 -0.00136 0.00068 0.00051 0.00048 0.00066 0.00049 0.00046 0.00080 0.00063 0.00060 -0.00087 -0.00092 -0.00083 -0.00063 -0.00067 -0.00058 -0.00074 -0.00079 -0.00070 3.60936 2.62121 3.58490 2.62092 2.81801 2.80174 2.80031 2.91081 2.93033 2.12908 2.08006 2.08231 2.07578 2.08161 2.08225 2.11565 2.08657 2.08564 2.11671 2.08214 1.65648 1.68090 1.99731 1.97273 1.92323 1.96572 1.91845 1.92383 1.92426 1.84073 1.88810 1.93542 1.89474 1.88415 1.94881 1.88654 1.91309 1.97642 1.87050 1.83046 1.96006 1.91640 1.90437 1.93187 1.97766 1.89365 1.90373 1.87165 1.88164 1.90252 1.96974 1.94593 1.88406 1.87031 1.88773 -2.72328 1.41287 -0.65972 1.20682 -0.96441 -2.98710 -0.74686 -2.89993 1.30359 -2.96759 1.16253 -0.91714 1.09082 -1.05412 3.14002 -2.94648 1.19176 -0.89729 -3.12104 1.06900 -1.05978 0.90295 -1.19019 2.96421 -0.97440 1.14109 -3.03652 1.17542 -2.99227 -0.88669 -3.07339 -0.95790 1.14768 -2.99771 -0.87602 1.24612 1.10832 -3.05317 -0.93104 -0.89629 1.22540 -2.93566 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000010 0.007332 0.001696 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.855860e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 5 20 6 21 4 7 8 5 6 9 10 11 12 13 14 15 16 17 18 19 1.91 1.3871 1.897 1.3869 1.4912 1.4826 1.4818 1.5403 1.5507 1.1267 1.1007 1.1019 1.0985 1.1015 1.1019 1.1195 1.1042 1.1037 1.1201 1.1018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 6 4 4 7 3 3 3 5 5 6 1 1 1 4 4 10 2 2 2 4 4 12 3 3 3 14 14 15 3 3 3 17 17 18 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 20 21 7 8 8 5 6 9 6 9 9 4 10 11 10 11 11 4 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 94.9188 96.3102 114.4623 113.0324 110.1889 112.6436 109.9125 110.2263 110.249 105.4638 108.1757 110.9039 108.5604 107.941 111.6603 108.086 109.6149 113.2393 107.177 104.8811 112.2989 109.7996 109.1116 110.6909 113.3121 108.4963 109.0765 107.2389 107.8064 109.0123 112.8528 111.4909 107.9498 107.1636 108.1571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 21 21 21 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 3 3 3 6 6 6 9 9 9 3 3 3 5 5 5 9 9 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 4 10 11 4 12 13 5 6 9 5 6 9 14 15 16 14 15 16 17 18 19 17 18 19 1 10 11 1 10 11 1 10 11 2 12 13 2 12 13 2 12 -156.0792 80.8941 -37.8521 69.2382 -55.1612 -171.0564 -42.6872 -166.0517 74.8022 -169.9452 66.6903 -52.4558 62.4555 -60.4444 179.8677 -168.8436 68.2565 -51.4314 -178.7168 61.3528 -60.6101 51.8078 -68.1226 169.9145 -55.8681 65.3506 -174.0072 67.309 -171.4724 -50.8302 -176.1383 -54.9196 65.7226 -171.7059 -50.1395 71.4447 63.538 -174.8956 -53.3113 -51.3113 70.2551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1902 AuxInfo=1/0/N:7,8,5,6,4,3,1,2/E:(1,2)(3,4)(7,8)/rA:21SSNCCCCCHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.141338 0.000000 3.249616 4.103936 0.000000 2.838611 2.806890 1.469439 0.000000 1.821573 3.322285 2.456405 1.540042 0.000000 3.343944 1.819527 2.452287 1.538793 2.612252 0.000000 3.731858 5.204665 1.460007 2.402454 2.810625 3.756569 0.000000 4.586257 4.464868 1.459939 2.402680 3.760463 2.793187 2.402561 0.000000 3.766129 2.944713 2.097630 1.101097 2.129579 2.139039 2.634943 2.652792 0.000000 2.411556 4.277604 2.764780 2.214691 1.093842 3.564884 2.514516 4.111883 2.479306 0.000000 2.368046 2.901241 3.397775 2.160769 1.095816 2.856937 3.790242 4.552703 2.434691 1.723177 0.000000 4.355462 2.320387 2.731400 2.201572 3.557492 1.092255 4.075332 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-0.27120 0.01096 -0.00774 -0.00692 -0.01040 -0.02065 -0.00329 0.01409 -0.05456 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74100 1.22744 0.97622 1.01032 1.06555 0.89404 1.81087 1.79132 1.79583 0.20978 0.21182 0.21161 0.85128 0.61488 0.66545 0.96954 0.41461 0.52627 0.74100 1.22744 0.97636 1.00981 1.06767 0.87410 1.79547 1.80844 1.79431 0.21178 0.20977 0.21127 0.65876 0.82488 0.65425 0.53426 0.90261 0.47519 1.15939 0.83086 0.83581 0.73984 0.89959 0.96791 1.15368 0.05714 0.07960 0.30468 1.17440 0.81407 0.73466 0.51182 0.81418 0.87759 0.89342 -0.00410 -0.01175 0.12407 1.17424 0.81416 0.70963 0.82516 0.96235 0.86138 0.85781 0.30748 0.14395 0.15795 1.17424 0.81415 0.71197 0.83005 0.81518 0.94636 0.92085 0.10712 0.27577 0.23967 1.17423 0.81429 0.73434 0.68968 0.87846 0.93196 0.89450 0.16990 0.20060 0.18197 1.17423 0.81428 0.73458 0.68838 0.94401 0.81772 0.94334 0.23657 0.10067 0.21175 0.51972 0.29136 0.51696 0.19378 0.51176 0.19328 0.51724 0.18038 0.50823 0.18150 0.51719 0.22343 0.51815 0.29006 0.51615 0.25717 0.51599 0.25680 0.51798 0.28971 0.51889 0.23399 0.51692 0.39138 0.51565 0.39942 2.1254 0.9631 2.7503 3.6068 -71.7702 -61.4333 -65.9907 2.9734 -0.9438 -3.2682 -5.3721 4.9648 0.4074 2.9734 -0.9438 -3.2682 106.1135 7.0900 6.1431 19.5638 2.9337 6.0515 16.7313 15.2932 9.1776 -5.2941 -1259.2436 -852.6788 -241.9954 47.8396 -13.2139 58.4403 -46.9953 5.1475 -42.8152 -360.7363 -233.3276 -193.6101 -7.6037 -7.4804 0.7557 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1902 AuxInfo=1/0/N:7,8,5,6,4,3,1,2/E:(1,2)(3,4)(7,8)/rA:21SSNCCCCCHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.305893 0.000000 3.184191 4.209577 0.000000 2.849567 2.885268 1.491190 0.000000 1.909998 3.302085 2.522850 1.540304 0.000000 3.302533 1.897031 2.490658 1.550683 2.535841 0.000000 3.457397 5.384172 1.482550 2.500506 2.881237 3.834015 0.000000 4.607532 4.701592 1.481804 2.479606 3.846397 3.027720 2.431056 0.000000 3.819754 2.979512 2.157483 1.126668 2.137133 2.182648 2.900670 2.697064 0.000000 2.489591 4.225698 2.849573 2.199023 1.100720 3.503348 2.644666 4.156944 2.449027 0.000000 2.481715 2.733710 3.448615 2.154194 1.101907 2.672197 3.942250 4.627452 2.470944 1.800031 0.000000 4.232429 2.456857 2.701758 2.214469 3.507115 1.098460 4.163319 2.664827 2.611724 4.375099 3.721758 0.000000 2.785036 2.425985 2.833398 2.185220 2.721983 1.101534 4.107757 3.569432 3.093291 3.778773 2.900562 1.792294 0.000000 2.769809 5.544228 2.136934 2.794249 2.572637 4.109261 1.101884 3.389662 3.363898 2.211019 3.656777 4.664176 4.177003 0.000000 4.202054 5.619563 2.182885 2.826655 3.186121 4.302034 1.119536 2.805493 2.787440 2.673615 4.122040 4.612412 4.790561 1.809382 0.000000 4.183764 6.280048 2.110874 3.433013 3.920744 4.589796 1.104170 2.590418 3.856295 3.712258 4.998146 4.742310 4.773291 1.776084 1.796827 0.000000 5.117240 5.747572 2.116462 3.422703 4.632709 3.990338 2.601180 1.103682 3.719792 4.838915 5.521895 3.599669 4.352526 3.574468 3.072459 2.270433 0.000000 5.289747 4.883775 2.177063 2.800309 4.166880 3.507077 2.797979 1.120112 2.541926 4.311893 4.847971 3.134401 4.278651 3.836754 2.713116 3.056667 1.798540 0.000000 4.894157 4.331542 2.146168 2.765655 4.238840 2.701358 3.397413 1.101824 3.049944 4.777108 4.860707 1.993178 3.216459 4.237736 3.845222 3.573534 1.774782 1.799405 0.000000 1.387070 4.617777 4.414578 3.776838 2.454867 4.152161 4.576545 5.847576 4.562406 2.864132 2.515965 5.194843 3.664681 3.776257 5.137577 5.384702 6.433354 6.414622 6.120792 0.000000 5.223466 1.386931 4.361621 3.101724 3.832956 2.469954 5.483692 4.532455 2.701952 4.538112 3.367602 2.642738 3.372395 5.852993 5.484641 6.368025 5.628757 4.404603 4.197554 5.627786 0.000000 1.4498335 1.0131677 0.6715206 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= 120 120 120 120 120 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3403 NPrTT= 15781 LenC2= 3239 LenP2D= 10799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 5.47D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1048.47598916002 -1048.51059607352 -0.034606913502 -1048.61785453008 -0.107258456563 -1048.62448056160 -0.006626031519 -1048.63022698957 -0.005746427968 -1048.63030784479 -0.000080855225 -1048.63033061322 -0.000022768430 -1048.63037842096 -0.000047807739 -1048.63037855413 -0.000000133163 -1048.63037855546 -0.000000001339 -1048.63037859568 -0.000000040212 -1048.63037859707 -0.000000001397 -1048.63037859714 -0.000000000069 -1048.63037859714 0.000000000004 -1048.63037860 14 1.045776098029e+03 -3.603477425460e+03 9.468843576914e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29198691. IVT= 64952 IEndB= 64952 NGot= 2818572288 MDV= 2790356081 LenX= 2790356081 LenY= 2790340756 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.36177510e-01 3.78931049e-01 1.08203912e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008877873 0.005909845 -0.039473223 -0.037606676 -0.015202462 -0.007383819 0.003235843 -0.000164832 -0.004669863 0.000447422 -0.013821500 -0.015167466 -0.017957966 0.007580076 0.025544864 0.008604731 0.000712691 -0.001914673 0.016662345 -0.008015972 -0.008296079 0.014343837 0.004972895 -0.015609432 -0.001509761 0.005652503 0.016213016 0.008847797 0.003932615 0.001363716 -0.006907479 0.006745242 0.002970010 0.009945903 0.001150184 -0.001865100 -0.002625691 -0.004737093 -0.002278216 -0.004827501 -0.004987989 0.000345088 -0.000414274 0.002684414 0.014587608 0.003622415 0.004223978 -0.003209541 0.005649121 -0.002865496 0.000714261 -0.002796437 0.009858498 0.011082629 -0.005471022 0.002259943 -0.001543322 -0.007193111 -0.016362264 0.011218098 0.007072631 0.010474723 0.017371444 0.039473223 0.011252053 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1048.64865238892 -1048.64867068055 -0.000018291632 -1048.64867055596 0.000000124596 -1048.64867087617 -0.000000320212 -1048.64867088527 -0.000000009099 -1048.64867088722 -0.000000001948 -1048.64867088727 -0.000000000051 -1048.64867088726 0.000000000014 -1048.64867089 8 1.045125354937e+03 -3.585790735639e+03 9.384635813231e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29197611. IVT= 64952 IEndB= 64952 NGot= 2818572288 MDV= 2790356081 LenX= 2790356081 LenY= 2790340756 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= 7503 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 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 -88.079534 -88.073110 -13.998900 -9.947530 -9.927096 -9.925770 -9.916194 -9.910701 -7.681381 -7.674684 -5.704642 -5.699963 -5.697926 -5.693460 -5.689940 -5.683127 -0.845173 -0.738519 -0.699068 -0.647106 -0.638706 -0.585336 -0.569655 -0.499178 -0.446820 -0.436485 -0.413786 -0.395424 -0.375680 -0.369248 -0.355910 -0.346165 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-0.97091 0.05571 0.00894 0.18238 0.12181 0.25129 0.18004 0.02060 0.09414 -0.13916 -0.00935 0.02818 -0.07600 -0.05758 -0.07448 -0.00673 -0.03513 -0.07999 -0.00353 0.04928 -0.10345 0.02332 0.05744 0.06155 -0.03654 -0.04908 0.10157 -0.03415 0.00262 -0.08092 0.10265 0.13929 -0.04988 -0.09382 -0.10604 0.09275 -0.28028 -0.10015 -0.14096 -0.18427 0.29387 -1.23648 0.23016 -0.44559 0.85025 -1.01894 -0.39520 0.28014 -0.08494 0.23228 -0.02647 -0.12028 0.16465 -0.30976 -0.04803 0.10807 -0.15823 -0.21098 0.08486 -0.02298 -0.02342 -0.00980 -0.06349 -0.00289 -0.00483 0.16535 -0.17019 -0.20639 0.02558 0.15631 -0.21208 0.01187 -0.00213 -0.00920 -0.01370 0.01776 0.00018 0.02681 -0.04543 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74104 1.22737 0.97719 1.00963 1.06986 0.90457 1.80429 1.79453 1.79690 0.21054 0.21185 0.21183 0.76956 0.64697 0.67251 0.81074 0.55570 0.61390 0.74103 1.22739 0.97706 1.00957 1.07025 0.88474 1.79502 1.80195 1.79916 0.21213 0.21067 0.21110 0.64804 0.74272 0.70688 0.58796 0.74748 0.65692 1.15941 0.83093 0.83083 0.74823 0.88845 0.93190 1.18218 0.07464 0.08370 0.36811 1.17445 0.81412 0.73385 0.51677 0.80137 0.87878 0.88240 -0.00773 -0.00331 0.14745 1.17436 0.81414 0.71215 0.81616 0.96115 0.83607 0.83184 0.31701 0.12734 0.17396 1.17436 0.81413 0.71521 0.80958 0.77924 0.95116 0.89719 0.11442 0.29690 0.18877 1.17429 0.81434 0.73254 0.70075 0.86016 0.91121 0.90511 0.15220 0.18470 0.19993 1.17429 0.81431 0.73399 0.68919 0.93211 0.80862 0.93459 0.21471 0.10152 0.21107 0.50906 0.29189 0.51361 0.20613 0.50549 0.20333 0.51453 0.21328 0.50391 0.19050 0.51178 0.22146 0.50935 0.30344 0.51301 0.26556 0.51282 0.26112 0.50811 0.30348 0.51624 0.25975 0.49557 0.40966 0.49431 0.41226 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S S N C C C C C H H H H H H H H H H H H H -0.028991 -0.030072 -0.098366 0.061882 -0.764178 -0.740982 -0.635218 -0.614403 0.199049 0.280257 0.291180 0.272189 0.305594 0.266751 0.187204 0.221428 0.226052 0.188412 0.224011 0.094772 0.093427 0.00000 5.84170074e-01 4.70257297e-01 9.09927150e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4848 1.1953 2.3128 2.9971 -70.3262 -62.4124 -66.8812 3.7022 -0.7674 -1.6468 -3.7863 4.1275 -0.3412 3.7022 -0.7674 -1.6468 95.7564 26.1692 1.3004 9.1504 4.4698 2.3383 16.8999 14.2812 4.9407 -7.0058 -1345.9629 -883.7696 -235.0996 62.3583 -7.2985 69.8213 -40.0828 20.5704 -41.1846 -358.2691 -248.4094 -189.5043 -0.0906 -3.1061 7.0763 0 -1048.6486709 7.914E-9 1.648E-5 -2.815025,3.0687147,-0.2536897,2.7525018,-0.5705422,-1.2243827 C01 [X(C5H13N1S2)] 0.5841701 0.4702573 0.9099272 @ 0.000015155 -0.000007256 -0.000018063 -0.000002374 0.000005902 0.000004055 -0.000010069 -0.000041240 -0.000077080 -0.000014611 0.000044383 0.000030767 -0.000017592 -0.000004890 0.000010559 0.000023338 -0.000000356 0.000002273 0.000015632 -0.000020336 0.000030912 -0.000003040 0.000027998 0.000009933 0.000004824 -0.000013915 -0.000002952 -0.000001668 -0.000000121 0.000004879 -0.000001243 0.000009343 0.000018664 -0.000015451 -0.000005441 -0.000011021 -0.000004856 0.000003731 -0.000003314 -0.000000423 0.000002152 -0.000002274 -0.000001101 0.000002045 0.000007849 -0.000001764 -0.000008290 -0.000006057 -0.000001685 -0.000006993 -0.000004499 0.000001544 0.000000440 -0.000004113 0.000017770 0.000002343 -0.000002661 -0.000006815 0.000010609 0.000012354 0.000004428 -0.000000108 -0.000000212 138.1902 AuxInfo=1/0/N:7,8,5,6,4,3,1,2/E:(1,2)(3,4)(7,8)/rA:21SSNCCCCCHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000121233 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H13NS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1902 0 1 AuxInfo=1/0/N:7,8,5,6,4,3,1,2/E:(1,2)(3,4)(7,8)/rA:21SSNCCCCCHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11924.inp" -scrdir="/scratch/" chk=000121233-Freq.chk nprocshared=8 mem=21GB #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 000121233 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 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 0 0 2 0 0 0 0 0 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 (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| 0.000143 0.000045 0.072032 0.019511 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.031604e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 553.5531382078 122 268 122 41 41 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 21 21 21 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 0 138.1902 AuxInfo=1/0/N:7,8,5,6,4,3,1,2/E:(1,2)(3,4)(7,8)/rA:21SSNCCCCCHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.305893 0.000000 3.184191 4.209577 0.000000 2.849567 2.885268 1.491190 0.000000 1.909998 3.302085 2.522850 1.540304 0.000000 3.302533 1.897031 2.490658 1.550682 2.535841 0.000000 3.457397 5.384171 1.482549 2.500506 2.881236 3.834015 0.000000 4.607531 4.701592 1.481804 2.479606 3.846397 3.027720 2.431056 0.000000 3.819753 2.979511 2.157483 1.126667 2.137133 2.182647 2.900670 2.697064 0.000000 2.489592 4.225698 2.849572 2.199023 1.100720 3.503348 2.644665 4.156944 2.449027 0.000000 2.481715 2.733710 3.448615 2.154193 1.101907 2.672196 3.942250 4.627451 2.470943 1.800032 0.000000 4.232429 2.456857 2.701758 2.214470 3.507116 1.098461 4.163319 2.664826 2.611724 4.375100 3.721758 0.000000 2.785036 2.425985 2.833399 2.185220 2.721984 1.101535 4.107757 3.569431 3.093290 3.778773 2.900562 1.792295 0.000000 2.769809 5.544227 2.136934 2.794249 2.572637 4.109260 1.101884 3.389662 3.363898 2.211018 3.656777 4.664176 4.177002 0.000000 4.202055 5.619563 2.182884 2.826655 3.186121 4.302033 1.119536 2.805493 2.787441 2.673615 4.122040 4.612412 4.790561 1.809383 0.000000 4.183764 6.280048 2.110874 3.433013 3.920744 4.589796 1.104170 2.590417 3.856296 3.712258 4.998146 4.742311 4.773291 1.776085 1.796828 0.000000 5.117240 5.747571 2.116462 3.422703 4.632708 3.990337 2.601181 1.103681 3.719792 4.838915 5.521895 3.599668 4.352526 3.574469 3.072459 2.270433 0.000000 5.289747 4.883774 2.177063 2.800309 4.166880 3.507076 2.797979 1.120113 2.541926 4.311893 4.847971 3.134401 4.278651 3.836754 2.713116 3.056667 1.798540 0.000000 4.894157 4.331541 2.146169 2.765655 4.238840 2.701357 3.397414 1.101824 3.049944 4.777108 4.860706 1.993177 3.216459 4.237736 3.845222 3.573534 1.774782 1.799405 0.000000 1.387070 4.617777 4.414578 3.776838 2.454867 4.152161 4.576544 5.847575 4.562405 2.864132 2.515965 5.194843 3.664681 3.776256 5.137577 5.384703 6.433354 6.414622 6.120792 0.000000 5.223466 1.386931 4.361621 3.101724 3.832956 2.469954 5.483693 4.532456 2.701952 4.538113 3.367602 2.642738 3.372395 5.852993 5.484641 6.368025 5.628757 4.404603 4.197554 5.627786 0.000000 C5H13NS2 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 0 138.1902 AuxInfo=1/0/N:7,8,5,6,4,3,1,2/E:(1,2)(3,4)(7,8)/rA:21SSNCCCCCHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 1.4498336 1.0131677 0.6715206 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= 3403 NPrTT= 15781 LenC2= 3239 LenP2D= 10799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 5.47D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1048.49946142936 -1048.52834447051 -0.028883041149 -1048.63342042426 -0.105075953754 -1048.64180518387 -0.008384759612 -1048.64864048224 -0.006835298371 -1048.64873976345 -0.000099281207 -1048.64877175544 -0.000031991985 -1048.64877211828 -0.000000362840 -1048.64867068901 0.000101429265 -1048.64867082436 -0.000000135344 -1048.64867081732 0.000000007041 -1048.64867083032 -0.000000013005 -1048.64867083061 -0.000000000288 -1048.64867083061 -0.000000000006 -1048.64867083062 -0.000000000006 -1048.64867083 15 1.045125363913e+03 -3.585790917132e+03 9.384637441808e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29197815. IVT= 65156 IEndB= 65156 NGot= 2818572288 MDV= 2790355877 LenX= 2790355877 LenY= 2790340552 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= 7503 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 2818571952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29191423. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.03D-15 1.52D-09 XBig12= 1.05D+02 3.10D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.03D-15 1.52D-09 XBig12= 1.09D+01 7.04D-01. 63 vectors produced by pass 2 Test12= 5.03D-15 1.52D-09 XBig12= 5.04D-02 3.38D-02. 63 vectors produced by pass 3 Test12= 5.03D-15 1.52D-09 XBig12= 1.34D-05 4.09D-04. 29 vectors produced by pass 4 Test12= 5.03D-15 1.52D-09 XBig12= 6.06D-10 2.61D-06. 3 vectors produced by pass 5 Test12= 5.03D-15 1.52D-09 XBig12= 2.32D-14 2.81D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 284 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.721 3.883 100.926 6.798 -5.012 77.148 155.781 7.870 160.107 21.010 -16.827 138.878 (Enter /mnt/data/applications/G09/g09/l716.exe) PT370.900S 2017-08-28T03:38:09.000+02:00 -88.07952 -88.07311 -13.99890 -9.94753 -9.92710 -9.92577 -9.91619 -9.91070 -7.68137 -7.67468 -5.70463 -5.69995 -5.69793 -5.69346 -5.68993 -5.68313 -0.84517 -0.73852 -0.69907 -0.64710 -0.63871 -0.58534 -0.56965 -0.49918 -0.44682 -0.43649 -0.41379 -0.39542 -0.37568 -0.36925 -0.35591 -0.34616 -0.33802 -0.33046 -0.31643 -0.30674 -0.28623 -0.28078 -0.20446 -0.19641 -0.16917 0.00078 0.00380 0.01950 0.02457 0.08266 0.08966 0.09989 0.11540 0.12564 0.13101 0.14269 0.15563 0.15852 0.16770 0.18038 0.18280 0.19715 0.20096 0.22418 0.24776 0.25455 0.28396 0.29375 0.30715 0.31879 0.33205 0.34564 0.35301 0.36975 0.39442 0.41337 0.41894 0.45120 0.46568 0.48672 0.50983 0.51609 0.56658 0.57885 0.59227 0.59644 0.64262 0.67807 0.72528 0.73708 0.81323 0.84061 0.86561 0.89913 0.92052 0.93504 0.99633 1.01541 1.03962 1.07003 1.09563 1.10774 1.13051 1.14378 1.17512 1.20834 1.24016 1.26818 1.30965 1.51792 5.12795 5.14162 5.14491 5.15089 5.15903 5.21613 7.33368 7.35308 22.46824 22.56413 22.59660 22.62422 22.63244 31.52388 191.55844 191.57724 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 S S N C C C C C H H H H H H H H H H H H H -0.028997 -0.030040 -0.098374 0.061651 -0.764162 -0.740950 -0.635137 -0.614315 0.199105 0.280261 0.291188 0.272182 0.305598 0.266746 0.187194 0.221397 0.226031 0.188437 0.223991 0.094786 0.093408 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S S N C C C C C 0.065789 0.063368 -0.098374 0.260756 -0.192712 -0.163170 0.040200 0.024143 0.00000 -3.91698910e-01 -6.96721050e-01 8.66841483e-01 1.02720950e+02 3.88250329e+00 1.00925848e+02 6.79816354e+00 -5.01239107e+00 7.71478926e+01 -11.9735 -8.9843 -0.0012 0.0009 0.0015 3.9261 26.5863 60.0169 121.6017 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0524 59.9795 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