Gaussian 09 GINC-KIMIK2028 CBGUSER 000224188 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 185.09716099999991 0 1 AuxInfo=1/0/N:9,10,7,8,11,6,5,3,4,2,1/E:(1,2)(3,4)(8,9)/CRV:5.2,6.1,7.1,10.4/rA:21SP4OOO1N1CCCCC2HHHHHHHHHH/rB:s1;s2;s2;s2;;s3;s4;s7;s8;s1s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19001.inp" -scrdir="/scratch/" chk=000224188.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000224188 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 31 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 0 1 0 0 0 2 0 0 0 0 0 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 2 3 4 6 7 7 7 8 8 8 9 9 9 10 10 10 2 11 3 4 5 7 8 11 9 12 13 10 14 15 16 17 18 19 20 21 2.1212 1.6967 1.6281 1.6468 1.466 1.4551 1.4594 1.1537 1.5147 1.1125 1.1055 1.5142 1.1063 1.1107 1.0975 1.1013 1.0991 1.0981 1.0988 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 3 3 3 9 9 12 4 4 4 10 10 14 7 7 7 16 16 17 8 8 8 19 19 20 1 2 2 2 2 2 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 3 4 5 4 5 5 7 8 9 12 13 12 13 13 10 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 98.2299 105.1421 91.4504 117.9788 106.6912 112.9822 119.8657 121.624 117.5551 111.3891 99.6593 110.6295 112.0821 113.0107 109.2951 112.1383 109.4431 99.9647 112.7738 112.1587 109.6239 111.0738 112.5553 111.3964 107.1854 107.2627 107.0897 111.0241 112.0481 112.7184 107.0183 106.4107 107.2722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 1 1 11 11 6 6 12 12 -1 -2 181.8017 estimate D2E/DX2|estimate D2E/DX2 183.0936 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 11 11 11 1 4 5 1 3 5 2 2 2 2 2 2 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 4 5 7 7 7 8 8 8 9 12 13 10 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 65.2454 172.9729 -61.7519 57.833 -38.3968 -172.1744 128.4213 -125.2956 4.6622 75.1196 -166.442 -51.4668 -67.7677 58.1619 173.2258 165.2267 -74.58 45.7184 54.5334 174.7266 -64.9749 -69.5027 50.6906 170.989 -164.2039 -44.6033 76.518 71.7023 -168.6971 -47.5758 -52.6487 66.9519 -171.9268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 126 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= 4465 NPrTT= 21580 LenC2= 4165 LenP2D= 13354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.77D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00261 0.00303 0.00501 0.00572 0.00624 0.00812 0.01912 0.05060 0.05148 0.05291 0.05548 0.05607 0.05642 0.05806 0.05893 0.06153 0.06207 0.10483 0.11764 0.11900 0.12146 0.13162 0.13879 0.14116 0.15240 0.15979 0.16002 0.16015 0.16090 0.16127 0.16198 0.19002 0.20965 0.22101 0.23366 0.24997 0.25659 0.26848 0.30956 0.30979 0.32499 0.32631 0.33025 0.33117 0.33406 0.33664 0.33828 0.33867 0.33972 0.34029 0.34756 0.36472 0.38317 0.42480 0.45536 0.62247 1.31736 RFO step: Lambda=-3.98029783D-08. 1 2 3 0.00180697 0.00000231 0.00000000 0.00000138 0.00000002 0.00000002 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 4.58615 3.27692 3.22617 3.26735 2.98915 2.83796 2.84537 2.26847 2.88640 2.08258 2.09202 2.88812 2.08809 2.08252 2.09084 2.08365 2.08436 2.08990 2.08503 2.08639 1.75114 1.82063 1.67237 2.05236 1.83092 1.99543 2.04965 2.15392 2.07332 1.94612 1.78256 1.90278 1.96051 1.96035 1.90276 1.95291 1.89872 1.78017 1.95307 1.95653 1.91439 1.90316 1.94245 1.93271 1.89622 1.88739 1.90075 1.90752 1.93841 1.94699 1.88659 1.88097 1.90151 3.16845 3.18561 1.16896 3.03694 -1.06181 0.83896 -0.90896 3.10421 1.86216 -2.56195 -0.32428 1.51468 -2.67136 -0.65970 -1.36535 0.80150 2.82352 3.04309 -1.14854 0.96840 1.05418 -3.13745 -1.02052 -1.09835 0.99321 3.11014 -3.03101 -0.95108 1.17390 1.11605 -3.08721 -0.96222 -1.04328 1.03665 -3.12155 0.00005 0.00002 -0.00006 -0.00001 -0.00001 0.00002 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00004 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00029 0.00007 -0.00009 0.00003 -0.00019 0.00019 0.00007 0.00004 -0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00020 0.00002 -0.00003 -0.00009 0.00014 0.00009 -0.00004 0.00007 -0.00011 -0.00003 -0.00006 0.00006 0.00008 0.00005 -0.00004 -0.00003 0.00001 0.00006 -0.00002 0.00000 -0.00001 -0.00004 -0.00003 0.00002 -0.00001 0.00006 -0.00001 -0.00008 0.00003 -0.00006 0.00013 0.00000 -0.00018 0.00006 -0.00033 -0.00045 -0.00033 0.00107 0.00114 0.00098 -0.00041 -0.00062 -0.00044 0.00046 0.00046 0.00047 -0.00011 -0.00008 -0.00008 -0.00007 -0.00008 -0.00004 -0.00001 -0.00001 0.00003 -0.00017 -0.00018 -0.00014 0.00023 0.00010 0.00006 0.00024 0.00011 0.00007 0.00021 0.00008 0.00004 0.00004 -0.00002 -0.00006 -0.00001 0.00007 -0.00001 -0.00006 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00009 -0.00005 -0.00001 0.00005 0.00005 0.00004 -0.00005 -0.00001 0.00003 -0.00002 0.00005 -0.00005 0.00000 -0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00038 -0.00016 -0.00031 -0.00029 -0.00029 0.00108 0.00115 0.00103 0.00010 -0.00001 0.00013 0.00022 0.00017 0.00017 -0.00003 -0.00006 -0.00004 -0.00035 -0.00034 -0.00030 -0.00031 -0.00031 -0.00027 -0.00026 -0.00025 -0.00022 0.00011 0.00012 0.00011 0.00013 0.00014 0.00013 0.00012 0.00012 0.00012 0.00033 0.00005 -0.00014 0.00002 -0.00012 0.00019 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00002 -0.00002 -0.00002 -0.00029 -0.00003 -0.00004 -0.00004 0.00019 0.00013 -0.00009 0.00005 -0.00008 -0.00005 -0.00001 0.00001 0.00007 0.00004 -0.00008 -0.00001 0.00003 0.00006 0.00000 0.00000 -0.00002 -0.00003 -0.00003 0.00003 -0.00003 0.00009 0.00000 -0.00009 0.00003 -0.00006 0.00012 -0.00001 0.00020 -0.00009 -0.00064 -0.00074 -0.00062 0.00215 0.00228 0.00201 -0.00031 -0.00063 -0.00031 0.00068 0.00063 0.00064 -0.00014 -0.00013 -0.00012 -0.00042 -0.00042 -0.00034 -0.00032 -0.00032 -0.00025 -0.00043 -0.00043 -0.00036 0.00034 0.00021 0.00017 0.00037 0.00025 0.00020 0.00033 0.00020 0.00016 4.58648 3.27697 3.22603 3.26738 2.98903 2.83814 2.84538 2.26850 2.88637 2.08258 2.09201 2.88814 2.08809 2.08253 2.09085 2.08362 2.08436 2.08989 2.08504 2.08637 1.75112 1.82034 1.67234 2.05233 1.83088 1.99561 2.04978 2.15383 2.07337 1.94604 1.78251 1.90278 1.96052 1.96043 1.90280 1.95282 1.89871 1.78021 1.95313 1.95653 1.91439 1.90313 1.94242 1.93268 1.89625 1.88735 1.90084 1.90752 1.93832 1.94702 1.88653 1.88110 1.90151 3.16866 3.18552 1.16832 3.03620 -1.06242 0.84112 -0.90668 3.10622 1.86184 -2.56258 -0.32460 1.51536 -2.67073 -0.65906 -1.36549 0.80136 2.82340 3.04267 -1.14896 0.96805 1.05386 -3.13777 -1.02076 -1.09878 0.99278 3.10979 -3.03067 -0.95087 1.17407 1.11643 -3.08696 -0.96202 -1.04295 1.03685 -3.12140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000014 0.006890 0.001807 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.769477e-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 2 3 4 6 7 7 7 8 8 8 9 9 9 10 10 10 2 11 3 4 5 7 8 11 9 12 13 10 14 15 16 17 18 19 20 21 2.4269 1.7341 1.7072 1.729 1.5818 1.5018 1.5057 1.2004 1.5274 1.1021 1.107 1.5283 1.105 1.102 1.1064 1.1026 1.103 1.1059 1.1033 1.1041 -DE/DX = 0.0001|-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 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 2 1 1 1 3 3 4 2 2 3 3 3 9 9 12 4 4 4 10 10 14 7 7 7 16 16 17 8 8 8 19 19 20 1 2 2 2 2 2 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 3 4 5 4 5 5 7 8 9 12 13 12 13 13 10 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 100.3328 104.3144 95.8198 117.5916 104.9039 114.3296 117.4365 123.4107 118.7923 111.5043 102.133 109.0215 112.3289 112.3201 109.0202 111.8933 108.7889 101.9965 111.9029 112.1011 109.6864 109.0428 111.2942 110.7363 108.6456 108.1393 108.905 109.2926 111.0626 111.5541 108.0937 107.7719 108.9486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 1 11 6 12 -1 181.539 -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 11 11 11 1 4 5 1 3 5 2 2 2 2 2 2 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 4 5 7 7 7 8 8 8 9 12 13 10 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 66.9767 174.0037 -60.837 48.0691 -52.0797 177.8583 106.6937 -146.7891 -18.5801 86.7849 -153.0575 -37.7982 -78.2287 45.9223 161.7758 174.3564 -65.8063 55.4851 60.3999 -179.7627 -58.4713 -62.9307 56.9066 178.1981 -173.6641 -54.493 67.2596 63.945 -176.8839 -55.1313 -59.7755 59.3956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 185.09716099999991 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-0.00022 -0.01281 -0.01075 0.01308 0.00361 -0.00064 0.01891 -0.02420 -0.02569 -0.04010 0.01584 -0.02935 0.00800 -0.01637 0.06275 -0.10434 0.02761 -0.02323 0.01315 -0.01408 0.13015 -0.04725 0.00328 0.00842 0.01081 0.00071 -0.00726 -0.04672 0.01154 0.01989 0.01342 -0.01991 0.00084 -0.00212 -0.02740 0.00496 0.04534 0.01990 -0.00305 -0.06613 0.01414 -0.04751 0.04179 -0.06638 -0.06270 -0.10352 -0.00426 -0.07426 0.00421 0.14057 0.06096 -0.24098 0.12475 -0.04153 0.10512 -0.10728 -0.15964 0.03887 -0.06849 -0.00201 -0.09260 -0.03614 -0.02419 0.37473 -0.55914 0.12554 -0.36360 0.06305 -0.07434 -0.97024 0.37506 0.29900 -0.56712 0.00261 0.10834 0.03333 -0.08311 0.00517 -0.01177 -0.03726 -0.00598 0.00413 0.00102 0.01956 -0.00918 0.01138 0.01736 0.00905 0.01347 0.00404 -0.00032 0.00188 0.00091 -0.00226 0.00321 -0.00143 0.00000 0.00002 0.00008 -0.00008 -0.00023 -0.00001 0.00030 0.00016 0.00000 0.00413 0.00000 -0.00009 0.00037 0.00008 0.00023 -0.00056 -0.00089 -0.00065 -0.00123 0.00141 0.00608 0.01167 -0.00080 0.00348 -0.00012 0.00045 0.01283 -0.01470 -0.00618 0.00127 -0.00574 0.00645 0.04166 0.02222 0.05088 0.02667 0.03554 -0.00599 0.03023 0.02908 -0.02868 0.10956 -0.09675 0.04019 -0.03374 0.00565 -0.01020 0.04532 0.02351 -0.00623 -0.00971 0.02052 0.03785 0.10625 0.02417 -0.05326 0.03522 -0.19459 -0.09906 -0.16449 -0.02052 -0.93313 0.08341 -0.28785 0.55529 -0.79926 0.20842 -0.22755 0.02637 -0.30678 1.77357 -0.69502 0.31990 -0.15096 -0.26054 -0.13123 -0.40797 -0.01062 0.00765 0.32337 -0.34836 -0.14971 0.05168 -0.04527 0.15664 -0.04405 0.25117 0.36967 0.12870 -0.67251 0.17570 0.02694 0.14498 -0.28614 -0.14162 -0.05243 -0.05110 -0.03044 -0.35596 0.23246 -0.15498 0.06505 0.16618 0.21503 0.14395 -0.27713 0.67580 0.35384 -0.67770 0.04687 -0.02147 -0.34552 -0.57985 -0.67094 0.85973 -0.51316 0.78814 -0.36162 0.21206 2.23717 -0.83946 -0.30397 0.24793 0.03394 -0.00390 0.03768 0.09509 0.10280 0.04416 0.08971 0.04274 -0.02636 0.00356 -0.01744 0.00624 -0.05301 -0.07317 -0.04118 -0.14533 -0.04687 0.00073 0.00943 0.00440 0.00574 -0.00292 0.00063 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 0.74110 1.22726 0.97850 1.00687 1.10173 0.81638 1.79160 1.80765 1.79706 0.21134 0.20856 0.21014 0.62326 0.82895 0.69072 0.34881 0.80934 0.60431 0.74224 1.22730 0.95378 1.02665 1.01389 0.33653 1.83039 1.83320 1.83267 0.16501 0.16423 0.16379 0.57654 0.60319 0.60300 0.31442 0.21099 0.32889 1.13232 0.85943 0.93239 0.93937 1.22667 1.02632 1.20075 0.45618 0.24430 0.43467 1.13232 0.85944 0.92824 0.94927 0.98430 1.24467 1.22243 0.22597 0.49415 0.48692 1.13256 0.85910 0.96136 0.99767 1.18568 1.10766 1.09922 0.45301 0.38157 0.36632 1.16042 0.82958 0.95821 0.71064 1.05612 0.87307 0.79795 0.13888 0.19753 0.18617 1.17443 0.81420 0.75254 0.59044 0.95379 0.72299 0.90644 0.12785 0.04792 0.15942 1.17444 0.81426 0.75191 0.58865 0.72295 0.92450 0.93033 0.08450 0.09981 0.16698 1.17419 0.81439 0.72710 0.67706 0.89159 0.91139 0.93513 0.14641 0.17261 0.22111 1.17418 0.81438 0.72549 0.68177 0.93588 0.86778 0.93666 0.21907 0.10944 0.21005 1.17446 0.81404 0.78579 0.42697 0.93320 0.84446 0.84673 0.13539 0.20778 0.20720 0.50975 0.25178 0.51206 0.25948 0.51334 0.25256 0.51171 0.25801 0.50963 0.26556 0.50724 0.22595 0.50905 0.25780 0.50885 0.26014 0.50838 0.25689 0.50547 0.22319 -5.1136 -4.0367 0.9790 6.5881 -80.7792 -78.0352 -84.4521 -7.7159 0.5018 1.2775 0.3096 3.0537 -3.3633 -7.7159 0.5018 1.2775 -11.1038 -21.6996 -68.2636 14.3984 -13.4397 -40.3359 18.7237 -2.7095 -21.1149 -7.8563 -1490.2197 -1056.9740 -542.8803 -112.8602 -178.4619 -49.8296 -95.3710 -135.8770 -81.7208 -447.1719 -345.2057 -282.3183 -53.0790 -56.9641 -8.0964 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.09716099999991 AuxInfo=1/0/N:9,10,7,8,5,3,4,2;11,6,1/E:(1,2)(3,4)(6,7);/CRV:5.1;1.2,2.1,3.1/rA:21S1POOO1N1CCCCC2HHHHHHHHHH/rB:;s2;s2;s2;;s3;s4;s7;s8;s1s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.426887 0.000000 3.294410 1.707216 0.000000 3.119332 1.729010 2.724417 0.000000 3.456569 1.581790 2.764370 2.830522 0.000000 2.933599 4.163749 4.366279 5.587163 4.509247 0.000000 3.603415 2.827269 1.501781 3.265315 4.172474 4.810781 0.000000 4.085634 2.786465 4.059189 1.505705 3.214342 6.586245 4.751526 0.000000 4.633850 3.582412 2.504008 3.305640 4.918382 6.277498 1.527415 4.644943 0.000000 3.910489 3.448003 4.989198 2.513778 3.745510 6.484061 5.652172 1.528328 5.762875 0.000000 1.734072 3.225907 3.664014 4.493626 3.819621 1.200424 4.094103 5.495756 5.460008 5.377741 0.000000 4.304598 3.616183 2.040979 4.306754 4.762873 4.862788 1.102056 5.773778 2.196946 6.679440 4.394333 0.000000 2.898816 2.936667 2.136499 3.315534 4.416963 4.305947 1.107049 4.810590 2.200662 5.444420 3.499306 1.798695 0.000000 4.640873 2.905948 4.149464 2.135376 2.810202 6.804621 5.104853 1.104967 5.053150 2.194690 5.817587 6.028761 5.341543 0.000000 4.871408 3.626709 4.618882 2.042398 4.203096 7.495215 5.074168 1.102023 4.631191 2.194906 6.374787 6.124384 5.176454 1.804391 0.000000 5.240511 4.564651 3.450074 4.228934 5.964288 6.804782 2.158695 5.556420 1.106426 6.589562 6.031158 2.530328 2.549234 6.061155 5.442673 0.000000 4.411885 3.365345 2.823717 2.581245 4.738087 6.509074 2.184491 3.798233 1.102621 4.910289 5.545947 3.113753 2.543562 4.341227 3.652143 1.794445 0.000000 5.427068 3.951341 2.734284 3.752383 5.037815 6.878125 2.177757 4.942273 1.102998 6.233197 6.137427 2.542329 3.113312 5.140484 4.887466 1.789041 1.794567 0.000000 4.981720 4.442894 5.979571 3.459505 4.514493 7.480099 6.680873 2.162344 6.680308 1.105926 6.404583 7.712302 6.520430 2.552989 2.527359 7.507652 5.774588 7.073964 0.000000 3.703449 3.812591 5.229229 2.742770 4.449892 6.486982 5.623597 2.182938 5.702908 1.103348 5.326061 6.681654 5.236036 3.111437 2.550572 6.386992 4.804506 6.334152 1.788403 0.000000 3.471369 3.193502 4.872629 2.850295 3.214392 5.748024 5.704359 2.189652 6.090376 1.104071 4.720223 6.648912 5.458260 2.531033 3.115974 6.961851 5.380689 6.565288 1.785336 1.796519 0.000000 0.8386096 0.6626983 0.4775257 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= 143 143 143 143 143 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 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= 4465 NPrTT= 21580 LenC2= 4120 LenP2D= 13000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.23D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 142 142 142 142 142 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1214.92168286114 -1214.36933635810 0.552346503035 -1215.17777374502 -0.808437386922 -1215.28266294749 -0.104889202466 -1215.40620829641 -0.123545348921 -1215.41526931154 -0.009061015136 -1215.41623999301 -0.000970681464 -1215.41677438744 -0.000534394430 -1215.41678829240 -0.000013904959 -1215.41679269373 -0.000004401334 -1215.41673973608 0.000052957649 -1215.41673971652 0.000000019568 -1215.41673998468 -0.000000268163 -1215.41674031038 -0.000000325699 -1215.41674033072 -0.000000020342 -1215.41674033606 -0.000000005336 -1215.41674033625 -0.000000000191 -1215.41674033628 -0.000000000038 -1215.41674033629 -0.000000000010 -1215.41674034 19 1.212460712017e+03 -4.656130095843e+03 1.335616421349e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.01186251e+00 -1.58816396e+00 3.85162424e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 15 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.002093513 0.009071247 0.058583080 0.002514283 -0.054272449 0.038593772 0.020122656 -0.016185715 -0.017059664 -0.018681517 -0.013711872 0.011115152 -0.003931663 0.095833685 -0.091402314 0.092415384 0.030870098 -0.014038648 0.018181283 -0.019008391 -0.004492671 -0.023778576 -0.011610975 0.001726933 -0.011396985 -0.007474773 0.002052068 -0.001280455 0.014195670 -0.002268422 -0.066208021 -0.021534028 0.013664959 -0.005393248 -0.003243759 0.007442073 -0.000233216 0.000271670 0.001058466 -0.001886134 0.001191238 -0.000005457 -0.002215273 0.005598136 -0.006280566 0.003640547 -0.004824319 0.001938520 0.001707826 0.001187324 0.001139897 0.002346401 -0.000081867 -0.004107423 -0.005368091 -0.001628961 -0.001385884 -0.000185068 -0.002424802 0.004592463 0.001723380 -0.002217156 -0.000866335 0.095833685 0.026422924 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1215.46490655841 -1215.46491426659 -0.000007708177 -1215.46491173721 0.000002529386 -1215.46491444524 -0.000002708034 -1215.46491452152 -0.000000076282 -1215.46491452934 -0.000000007815 -1215.46491452973 -0.000000000392 -1215.46491452983 -0.000000000104 -1215.46491452987 -0.000000000039 -1215.46491453 9 1.211034706808e+03 -4.551166973438e+03 1.284277506618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.151236 -76.532212 -18.829130 -18.827706 -18.789448 -14.030843 -9.984515 -9.983224 -9.971537 -9.913069 -9.908324 -7.751138 -6.502514 -5.774355 -5.769753 -5.760311 -4.719109 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 0.74114 1.22720 0.97949 1.00682 1.10646 0.84471 1.79033 1.80708 1.79507 0.21200 0.20948 0.21226 0.59801 0.80995 0.63856 0.37039 0.85593 0.69082 0.74236 1.22714 0.95612 1.02564 1.03878 0.41926 1.82773 1.82920 1.82987 0.16616 0.16540 0.16547 0.52963 0.55131 0.55200 0.28620 0.21020 0.33165 1.13249 0.85932 0.94566 0.94822 1.21877 1.01419 1.15075 0.47397 0.30148 0.42987 1.13249 0.85932 0.94299 0.95440 0.94770 1.16964 1.26211 0.26409 0.46636 0.51602 1.13279 0.85896 0.97609 1.00956 1.19400 1.08286 1.01387 0.48807 0.41950 0.37400 1.16052 0.82954 0.96535 0.74329 1.02985 0.86539 0.78640 0.15632 0.22433 0.20524 1.17449 0.81420 0.75509 0.60640 0.95426 0.76407 0.83932 0.14497 0.06007 0.12913 1.17449 0.81424 0.75379 0.60306 0.73237 0.88406 0.94061 0.09820 0.11733 0.14273 1.17422 0.81442 0.72801 0.67694 0.89806 0.89176 0.93371 0.15998 0.15068 0.21711 1.17422 0.81443 0.72799 0.67500 0.92972 0.88530 0.90766 0.22122 0.13785 0.17247 1.17462 0.81411 0.79524 0.43963 0.91169 0.81518 0.81736 0.11879 0.21841 0.22284 0.51234 0.24038 0.51049 0.26132 0.51141 0.24329 0.51311 0.24891 0.50542 0.27615 0.50677 0.23823 0.50782 0.25544 0.50537 0.26721 0.50744 0.25899 0.50753 0.24530 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 P O O O N C C C C C H H H H H H H H H H 0.104291 1.145883 -0.474719 -0.515122 -0.549697 0.033779 -0.242004 -0.260895 -0.644889 -0.645841 -0.327874 0.247274 0.228189 0.245307 0.237979 0.218425 0.255005 0.236742 0.227422 0.233574 0.247171 0.00000 -2.17077863e+00 -1.52536806e+00 5.17657608e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5176 -3.8771 1.3158 6.8707 -80.2000 -77.2628 -86.5209 -10.4800 -0.0125 -0.2336 1.1279 4.0651 -5.1930 -10.4800 -0.0125 -0.2336 -23.2325 -31.2053 -35.1195 14.7001 -11.9047 -34.7776 15.2651 -6.4142 -9.7599 -8.0529 -1576.6712 -1196.7817 -624.5024 -120.7662 -185.6384 -40.6790 -110.4362 -151.1946 -88.8145 -496.2182 -375.5454 -324.1082 -62.6076 -60.0067 -3.5147 0 -1215.4649145 6.099E-9 2.673E-5 0.8385526,3.0223178,-3.8608705,-7.791655,-0.0093058,-0.1736994 C01 [X(C5H10N1O3P1S1)] -2.1707786 -1.5253681 0.5176576 @ 0.000002663 0.000013664 0.000046829 -0.000008391 -0.000081553 -0.000121329 0.000017983 0.000084453 0.000049922 0.000005280 0.000023102 0.000026652 0.000000544 0.000004742 0.000019052 0.000036012 0.000006930 -0.000000897 -0.000047347 -0.000039110 -0.000006545 -0.000000958 -0.000014735 -0.000009851 -0.000018846 0.000002744 0.000007788 0.000015056 0.000041567 -0.000007483 -0.000011604 -0.000020205 0.000010128 -0.000001725 -0.000005860 -0.000010070 -0.000001732 0.000003055 -0.000003250 0.000007258 0.000006721 -0.000002458 -0.000005133 0.000003856 -0.000005158 0.000000092 -0.000002631 -0.000010650 0.000006401 -0.000004148 -0.000004518 -0.000001819 0.000000697 -0.000004246 0.000000924 -0.000008912 0.000012783 0.000001395 -0.000004019 0.000004760 0.000003946 -0.000010356 0.000008540 185.09716099999991 AuxInfo=1/0/N:9,10,7,8,5,3,4,2;11,6,1/E:(1,2)(3,4)(6,7);/CRV:5.1;1.2,2.1,3.1/rA:21S1POOO1N1CCCCC2HHHHHHHHHH/rB:;s2;s2;s2;;s3;s4;s7;s8;s1s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000224188 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H10NO3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 185.09716099999991 0 1 AuxInfo=1/0/N:9,10,7,8,5,3,4,2;11,6,1/E:(1,2)(3,4)(6,7);/CRV:5.1;1.2,2.1,3.1/rA:21S1POOO1N1CCCCC2HHHHHHHHHH/rB:;s2;s2;s2;;s3;s4;s7;s8;s1s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2707.inp" -scrdir="/scratch/" chk=000224188-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000224188 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 31 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 0 1 0 0 0 2 0 0 0 0 0 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| 0.000201 0.000053 0.112646 0.036620 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.627166e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 840.3898104583 146 328 146 51 51 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 0 185.09716099999991 AuxInfo=1/0/N:9,10,7,8,5,3,4,2;11,6,1/E:(1,2)(3,4)(6,7);/CRV:5.1;1.2,2.1,3.1/rA:21S1POOO1N1CCCCC2HHHHHHHHHH/rB:;s2;s2;s2;;s3;s4;s7;s8;s1s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.426887 0.000000 3.294410 1.707216 0.000000 3.119332 1.729010 2.724418 0.000000 3.456569 1.581790 2.764370 2.830522 0.000000 2.933600 4.163749 4.366280 5.587164 4.509247 0.000000 3.603415 2.827269 1.501782 3.265316 4.172474 4.810782 0.000000 4.085634 2.786465 4.059189 1.505706 3.214342 6.586246 4.751527 0.000000 4.633850 3.582412 2.504008 3.305641 4.918382 6.277498 1.527415 4.644944 0.000000 3.910490 3.448004 4.989198 2.513778 3.745511 6.484062 5.652172 1.528328 5.762876 0.000000 1.734071 3.225906 3.664014 4.493626 3.819620 1.200425 4.094103 5.495756 5.460008 5.377740 0.000000 4.304598 3.616182 2.040979 4.306755 4.762873 4.862788 1.102056 5.773778 2.196946 6.679441 4.394333 0.000000 2.898816 2.936667 2.136500 3.315535 4.416963 4.305948 1.107049 4.810591 2.200662 5.444421 3.499305 1.798694 0.000000 4.640873 2.905948 4.149465 2.135377 2.810203 6.804622 5.104854 1.104967 5.053151 2.194690 5.817587 6.028761 5.341543 0.000000 4.871408 3.626709 4.618882 2.042398 4.203096 7.495216 5.074168 1.102023 4.631191 2.194906 6.374786 6.124385 5.176454 1.804391 0.000000 5.240511 4.564650 3.450074 4.228934 5.964288 6.804782 2.158695 5.556421 1.106426 6.589562 6.031158 2.530328 2.549234 6.061156 5.442673 0.000000 4.411884 3.365344 2.823716 2.581244 4.738086 6.509074 2.184490 3.798233 1.102621 4.910289 5.545946 3.113753 2.543562 4.341227 3.652143 1.794445 0.000000 5.427067 3.951340 2.734284 3.752383 5.037814 6.878125 2.177756 4.942273 1.102998 6.233196 6.137426 2.542329 3.113311 5.140484 4.887465 1.789040 1.794566 0.000000 4.981719 4.442894 5.979570 3.459504 4.514493 7.480099 6.680873 2.162343 6.680308 1.105925 6.404582 7.712301 6.520430 2.552989 2.527359 7.507652 5.774588 7.073963 0.000000 3.703449 3.812591 5.229229 2.742769 4.449892 6.486982 5.623597 2.182938 5.702908 1.103348 5.326061 6.681654 5.236036 3.111437 2.550571 6.386992 4.804506 6.334151 1.788402 0.000000 3.471370 3.193502 4.872629 2.850296 3.214392 5.748025 5.704360 2.189652 6.090376 1.104071 4.720223 6.648913 5.458261 2.531032 3.115974 6.961852 5.380690 6.565288 1.785335 1.796519 0.000000 C5H10NO3PS 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 0 185.09716099999991 AuxInfo=1/0/N:9,10,7,8,5,3,4,2;11,6,1/E:(1,2)(3,4)(6,7);/CRV:5.1;1.2,2.1,3.1/rA:21S1POOO1N1CCCCC2HHHHHHHHHH/rB:;s2;s2;s2;;s3;s4;s7;s8;s1s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.8386096 0.6626983 0.4775256 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= 4465 NPrTT= 21580 LenC2= 4120 LenP2D= 13000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.23D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 142 142 142 142 142 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1214.94935597312 -1214.05072565420 0.898630318918 -1214.81269987331 -0.761974219109 -1214.90973519298 -0.097035319667 -1215.41459123090 -0.504856037928 -1215.43463233824 -0.020041107338 -1215.46203546769 -0.027403129453 -1215.46441726899 -0.002381801292 -1215.46476789402 -0.000350625038 -1215.46482899526 -0.000061101235 -1215.46483623077 -0.000007235507 -1215.46487760678 -0.000041376016 -1215.46487670944 0.000000897344 -1215.46487779491 -0.000001085468 -1215.46487795463 -0.000000159726 -1215.46487799119 -0.000000036554 -1215.46487799596 -0.000000004774 -1215.46487799645 -0.000000000495 -1215.46487799654 -0.000000000089 -1215.46487799653 0.000000000008 -1215.46487800 20 1.211034922659e+03 -4.551167347246e+03 1.284277736132e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177118. 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= 10731 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= 7.34D-15 1.52D-09 XBig12= 3.30D+02 1.16D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.34D-15 1.52D-09 XBig12= 2.08D+02 4.06D+00. 63 vectors produced by pass 2 Test12= 7.34D-15 1.52D-09 XBig12= 1.20D+00 1.82D-01. 63 vectors produced by pass 3 Test12= 7.34D-15 1.52D-09 XBig12= 1.38D-03 6.15D-03. 43 vectors produced by pass 4 Test12= 7.34D-15 1.52D-09 XBig12= 2.93D-07 5.94D-05. 7 vectors produced by pass 5 Test12= 7.34D-15 1.52D-09 XBig12= 2.21D-11 5.07D-07. 3 vectors produced by pass 6 Test12= 7.34D-15 1.52D-09 XBig12= 4.53D-15 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 305 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.143 -9.581 112.282 -0.843 1.020 95.420 292.082 -32.250 189.172 -7.398 5.762 234.380 (Enter /mnt/data/applications/G09/g09/l716.exe) PT657.900S Sat Dec 2 15:25:26 2017 -88.15121 -76.53220 -18.82914 -18.82771 -18.78944 -14.03083 -9.98452 -9.98323 -9.97153 -9.91308 -9.90833 -7.75112 -6.50251 -5.77434 -5.76974 -5.76029 -4.71910 -4.71878 -4.71786 -0.99779 -0.96021 -0.91809 -0.84708 -0.74236 -0.71951 -0.71066 -0.62359 -0.59256 -0.54252 -0.48759 -0.47672 -0.45420 -0.44043 -0.42222 -0.40731 -0.40203 -0.38563 -0.36891 -0.36488 -0.35640 -0.34778 -0.34297 -0.32710 -0.32132 -0.31593 -0.31292 -0.28513 -0.28129 -0.27675 -0.27062 -0.24971 -0.14794 -0.04715 -0.03624 -0.02450 -0.01572 0.00593 0.01567 0.06711 0.07521 0.08640 0.08741 0.09497 0.10932 0.14200 0.14470 0.14582 0.15040 0.16834 0.17192 0.17781 0.18302 0.21125 0.22208 0.24459 0.25165 0.25484 0.26242 0.26662 0.27655 0.27968 0.29311 0.30665 0.32049 0.32422 0.36082 0.38729 0.41703 0.42644 0.45030 0.47118 0.50758 0.51344 0.54899 0.55884 0.59868 0.60595 0.62307 0.65146 0.66464 0.70476 0.72036 0.74348 0.78330 0.79081 0.81197 0.83184 0.84319 0.86778 0.89033 0.90464 0.93199 0.95193 0.99760 1.01184 1.05270 1.06155 1.06732 1.08220 1.09637 1.15817 1.21031 1.21734 1.29757 1.42925 1.51245 1.60892 4.61201 4.64589 4.70733 5.08552 5.11238 5.15839 6.18024 7.31961 22.40941 22.44388 22.45185 22.58838 22.59885 31.45990 41.40351 41.41886 41.46572 166.53442 191.55260 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 P O O O N C C C C C H H H H H H H H H H 0.104388 1.145870 -0.474670 -0.515038 -0.549695 0.033777 -0.242010 -0.260872 -0.645058 -0.646029 -0.327990 0.247277 0.228196 0.245305 0.237998 0.218453 0.255056 0.236774 0.227449 0.233602 0.247217 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S P O O O N C C C C C 0.104388 1.145870 -0.474670 -0.515038 -0.549695 0.033777 0.233464 0.222432 0.065224 0.062238 -0.327990 0.00000 -2.04160848e+00 1.04646986e+00 -1.43021808e+00 1.50143293e+02 -9.58130306e+00 1.12281690e+02 -8.42730221e-01 1.01974501e+00 9.54202183e+01 -10.0486 -6.8000 0.0017 0.0025 0.0034 2.0063 21.8625 33.7555 36.4548 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 21.8187 33.4878 36.4117 52.6006 72.8343 90.3902 131.5672 149.5188 152.4850 196.2251 225.2307 238.6532 246.9408 309.5959 315.6272 384.3626 400.2387 407.5420 426.0236 457.2115 589.2632 637.6502 667.9244 798.9358 804.7243 842.2016 861.2018 1000.0609 1005.9484 1055.7971 1091.3557 1094.8067 1136.2620 1139.4824 1262.9286 1265.3518 1344.6872 1348.2177 1394.8446 1396.6489 1458.0758 1461.1342 1464.6845 1466.8302 1477.2478 1487.2305 2090.9941 2991.4622 2992.7124 3005.7977 3024.2189 3084.2513 3086.7909 3090.2331 3091.8680 3115.6286 3117.1031 8.5911 3.0278 2.6744 3.7173 4.8641 4.4978 2.8231 8.5295 4.7350 2.8013 7.5140 1.4156 1.3712 5.2440 3.7771 12.5352 5.9536 4.1703 6.7700 5.0943 7.5242 17.9180 7.0260 1.1171 1.1177 4.0071 4.5032 2.4996 2.6220 15.9290 2.2402 2.2361 1.5162 1.5006 1.1262 1.1236 1.2149 1.2137 1.2217 1.2234 1.0400 1.0717 1.0450 1.0788 1.0573 1.0535 12.7499 1.0363 1.0367 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