Gaussian 09 GINC-KIMIK2077 CBGUSER 000199405 EM64L-G09RevD.01 2-Nov-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 118.0697 0 1 AuxInfo=1/0/N:7,8,5,6,4,9,3,2,1/E:(1,2)(3,4)/CRV:6.3,8.1/rA:20OO1NCCCCCC3HHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s1s2s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-522.inp" -scrdir="/scratch/" chk=000199405.chk nprocshared=4 mem=3GB #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 000199405 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 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 (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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 4 9 9 9 19 20 5 6 10 7 11 12 8 13 14 8 15 16 17 18 1.4787 1.3788 1.214 1.3908 1.0081 1.0092 1.5346 1.534 1.1078 1.5388 1.1027 1.1075 1.5365 1.1072 1.1023 1.5414 1.102 1.1045 1.1022 1.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 9 9 19 1 1 1 5 5 6 4 4 4 7 7 11 4 4 4 8 8 13 5 5 5 8 8 15 6 6 6 7 7 17 1 1 2 1 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 9 9 9 9 19 20 20 5 6 10 6 10 10 7 11 12 11 12 12 8 13 14 13 14 14 8 15 16 15 16 16 7 17 18 17 18 18 2 3 3 116.6542 120.2121 118.6049 116.8784 103.6823 108.5827 107.7197 108.4924 114.1523 113.6188 106.8007 110.8162 110.1374 111.581 111.2653 106.293 105.8865 109.8111 111.8347 110.9749 112.2044 106.1928 107.0134 111.3967 110.338 111.2967 110.3847 106.4555 106.5662 111.4337 110.5181 111.4296 110.5663 106.3876 124.557 108.9699 126.4559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 4 4 19 19 20 20 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 4 4 4 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 1 1 1 1 1 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 6 10 2 3 1 2 1 2 7 11 12 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 8 15 16 8 15 16 8 15 16 7 17 18 7 17 18 7 17 18 6 17 18 6 17 18 6 17 18 -155.394 89.3765 -34.0702 6.8284 -171.745 -9.7729 171.6878 -165.7575 15.7032 -118.398 119.8773 2.5486 -3.1044 -124.8291 117.8422 124.6998 2.9751 -114.3536 128.2797 8.4046 -109.219 16.2198 -103.6554 138.721 -111.8874 128.2374 10.6139 -11.2451 -133.1041 108.8807 109.9952 -11.8638 -129.8789 -131.4706 106.6704 -11.3448 -23.0329 -144.7873 97.143 96.0773 -25.6771 -143.7468 -145.2985 92.9471 -25.1225 21.362 143.1191 -98.7828 143.2839 -94.9591 23.139 -98.7339 23.0231 141.1212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2826 LenP2D= 10231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.12D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00329 0.00654 0.01357 0.01748 0.01901 0.01925 0.01981 0.04094 0.04267 0.04645 0.04907 0.05147 0.05246 0.05494 0.05819 0.06446 0.06761 0.06940 0.06991 0.07089 0.07237 0.07501 0.09087 0.09629 0.11273 0.13374 0.15826 0.16045 0.18861 0.20592 0.24582 0.25129 0.26208 0.26474 0.27269 0.28108 0.28589 0.29905 0.32836 0.32869 0.33145 0.33180 0.33225 0.33372 0.33443 0.33455 0.33624 0.38296 0.46124 0.46261 0.47477 0.49937 0.87553 RFO step: Lambda=-9.13800766D-09. 1 2 3 0.00302725 0.00000560 0.00000000 0.00001292 0.00001220 0.00001220 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 A36 A37 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 2.83960 2.65511 2.37642 2.60923 1.92147 1.91938 2.90733 2.93927 2.08421 2.92741 2.09339 2.08420 2.95542 2.08510 2.08677 2.93821 2.08668 2.09001 2.08640 2.09105 2.01517 2.10314 2.06959 2.11029 1.84443 1.93002 1.86955 1.84443 2.00183 1.97008 1.81275 1.89492 1.95151 1.92013 1.99466 1.88749 1.85591 1.91133 1.92623 1.95682 1.95205 1.86216 1.80160 1.97258 1.90979 1.96969 1.92478 1.88450 1.83645 1.95954 1.92216 1.95969 1.91494 1.87150 2.18205 1.90832 2.19280 -2.85035 1.44484 -0.70851 0.02671 -3.12117 -0.00310 3.13216 -3.12579 0.00947 -1.47685 2.76337 0.68239 0.56971 -1.47326 2.72895 2.75128 0.70832 -1.37267 1.76939 -0.34838 -2.39335 -0.21861 -2.33638 1.90183 -2.41977 1.74565 -0.29933 -0.70049 -2.83384 1.34878 1.32481 -0.80854 -2.90910 -2.83135 1.31849 -0.78208 -0.21424 -2.35082 1.84829 1.87417 -0.26241 -2.34649 -2.31810 1.82850 -0.25558 0.56115 2.69763 -1.50623 2.69643 -1.45028 0.62904 -1.47755 0.65893 2.73825 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00014 -0.00019 0.00001 0.00002 0.00001 0.00000 0.00016 -0.00004 0.00005 0.00019 -0.00001 -0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00002 -0.00002 -0.00013 0.00010 0.00005 -0.00036 0.00023 0.00011 -0.00031 -0.00001 0.00018 0.00013 0.00000 0.00002 -0.00007 0.00039 -0.00041 0.00055 -0.00023 -0.00023 0.00017 -0.00001 -0.00009 -0.00005 0.00001 -0.00002 0.00019 0.00001 0.00000 -0.00024 0.00015 -0.00010 -0.00002 0.00001 0.00001 -0.00097 -0.00053 -0.00075 0.00011 0.00009 0.00000 -0.00003 0.00007 0.00004 0.00280 0.00282 0.00269 0.00268 0.00270 0.00258 0.00270 0.00272 0.00260 -0.00444 -0.00528 -0.00499 -0.00414 -0.00498 -0.00469 -0.00424 -0.00508 -0.00479 -0.00016 -0.00020 -0.00010 -0.00028 -0.00032 -0.00022 -0.00016 -0.00020 -0.00010 0.00402 0.00418 0.00430 0.00477 0.00493 0.00505 0.00470 0.00486 0.00498 -0.00239 -0.00239 -0.00257 -0.00233 -0.00232 -0.00251 -0.00238 -0.00238 -0.00256 0.00000 0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00003 -0.00005 0.00004 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00006 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00004 0.00000 -0.00022 -0.00021 -0.00020 0.00018 0.00019 0.00014 0.00015 0.00025 0.00026 0.00004 0.00004 0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00005 0.00002 0.00004 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00005 -0.00004 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00005 0.00003 0.00004 0.00007 0.00006 0.00005 0.00008 0.00006 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00016 -0.00020 0.00001 -0.00001 0.00002 0.00001 0.00018 -0.00004 0.00004 0.00019 0.00000 -0.00004 0.00000 -0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00017 0.00004 0.00010 -0.00029 0.00022 0.00009 -0.00028 -0.00004 0.00016 0.00013 -0.00001 0.00004 -0.00003 0.00043 -0.00044 0.00051 -0.00025 -0.00020 0.00018 0.00001 -0.00012 -0.00006 0.00002 -0.00002 0.00027 0.00001 -0.00003 -0.00025 0.00012 -0.00010 0.00001 -0.00003 0.00002 -0.00117 -0.00076 -0.00096 0.00030 0.00028 0.00014 0.00012 0.00032 0.00030 0.00284 0.00286 0.00274 0.00268 0.00269 0.00257 0.00271 0.00273 0.00261 -0.00446 -0.00529 -0.00504 -0.00412 -0.00495 -0.00470 -0.00424 -0.00507 -0.00482 -0.00016 -0.00020 -0.00010 -0.00030 -0.00034 -0.00024 -0.00016 -0.00021 -0.00010 0.00400 0.00413 0.00427 0.00479 0.00491 0.00505 0.00470 0.00483 0.00497 -0.00237 -0.00234 -0.00254 -0.00229 -0.00225 -0.00245 -0.00234 -0.00230 -0.00251 2.83959 2.65514 2.37641 2.60923 1.92148 1.91938 2.90717 2.93907 2.08422 2.92740 2.09341 2.08420 2.95560 2.08506 2.08682 2.93840 2.08668 2.08997 2.08641 2.09101 2.01519 2.10314 2.06960 2.11028 1.84426 1.93006 1.86965 1.84414 2.00205 1.97017 1.81246 1.89488 1.95167 1.92026 1.99465 1.88753 1.85588 1.91175 1.92578 1.95733 1.95180 1.86196 1.80177 1.97258 1.90967 1.96963 1.92480 1.88448 1.83672 1.95955 1.92213 1.95944 1.91506 1.87140 2.18206 1.90829 2.19282 -2.85152 1.44408 -0.70947 0.02701 -3.12089 -0.00297 3.13228 -3.12548 0.00977 -1.47401 2.76623 0.68513 0.57239 -1.47057 2.73152 2.75400 0.71104 -1.37006 1.76493 -0.35367 -2.39839 -0.22273 -2.34133 1.89713 -2.42401 1.74057 -0.30414 -0.70066 -2.83404 1.34868 1.32451 -0.80888 -2.90934 -2.83152 1.31828 -0.78218 -0.21024 -2.34669 1.85255 1.87896 -0.25749 -2.34143 -2.31340 1.83334 -0.25060 0.55877 2.69529 -1.50878 2.69414 -1.45252 0.62659 -1.47989 0.65663 2.73575 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.011197 0.003028 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.445633e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 4 9 9 9 19 20 5 6 10 7 11 12 8 13 14 8 15 16 17 18 1.5027 1.405 1.2575 1.3807 1.0168 1.0157 1.5385 1.5554 1.1029 1.5491 1.1078 1.1029 1.5639 1.1034 1.1043 1.5548 1.1042 1.106 1.1041 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 9 9 19 1 1 1 5 5 6 4 4 4 7 7 11 4 4 4 8 8 13 5 5 5 8 8 15 6 6 6 7 7 17 1 1 2 1 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 9 9 9 9 19 20 20 5 6 10 6 10 10 7 11 12 11 12 12 8 13 14 13 14 14 8 15 16 15 16 16 7 17 18 17 18 18 2 3 3 115.4607 120.5012 118.5788 120.911 105.678 110.5819 107.1172 105.678 114.6966 112.8772 103.8627 108.5709 111.8133 110.0155 114.2854 108.1452 106.3358 109.5111 110.3646 112.1176 111.8442 106.694 103.224 113.0202 109.4228 112.8549 110.282 107.9739 105.221 112.2733 110.1317 112.282 109.718 107.2288 125.0223 109.3384 125.6382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 4 4 19 19 20 20 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 4 4 4 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 1 1 1 1 1 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 6 10 2 3 1 2 1 2 7 11 12 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 8 15 16 8 15 16 8 15 16 7 17 18 7 17 18 7 17 18 6 17 18 6 17 18 6 17 -163.3128 82.7832 -40.5945 1.5305 -178.8298 -0.1777 179.4593 -179.0946 0.5424 -84.6172 158.3294 39.0979 32.642 -84.4114 156.3571 157.6369 40.5836 -78.6479 101.3786 -19.9608 -137.1291 -12.5254 -133.8648 108.9669 -138.6424 100.0182 -17.1501 -40.1353 -162.367 77.2795 75.9058 -46.3258 -166.6793 -162.2246 75.5438 -44.8097 -12.2749 -134.6918 105.8991 107.3821 -15.0349 -134.4439 -132.8174 104.7656 -14.6434 32.1515 154.5628 -86.3008 154.4939 -83.0948 36.0416 -84.6574 37.7539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:7,8,5,6,4,9,3,2,1/E:(1,2)(3,4)/CRV:6.3,8.1/rA:20OO1NCCCCCC3HHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s1s2s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.296508 0.000000 2.254341 2.326929 0.000000 1.478733 2.753102 3.624664 0.000000 2.369624 4.136035 4.592969 1.534582 0.000000 2.446512 3.419178 4.277250 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N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 1.13234 0.85935 0.94751 0.88049 0.98767 1.22936 1.22691 0.16588 0.43968 0.43379 1.13243 0.85927 0.97005 0.82865 1.27592 1.06547 1.07901 0.42885 0.31887 0.29647 1.15910 0.83133 0.82668 0.71285 0.97763 1.11027 1.06484 0.19863 0.40080 0.33266 1.17451 0.81401 0.75348 0.54942 0.77170 0.87142 0.89080 0.00675 0.03903 0.13286 1.17427 0.81420 0.72683 0.62681 0.86507 0.89160 0.91987 0.08490 0.16559 0.21080 1.17428 0.81421 0.72825 0.61228 0.87112 0.89648 0.90789 0.09392 0.16937 0.19078 1.17429 0.81428 0.72696 0.59784 0.89341 0.85857 0.91116 0.15938 0.08870 0.21804 1.17430 0.81426 0.72636 0.60620 0.86738 0.87017 0.92497 0.10859 0.10804 0.25043 1.17447 0.81436 0.80311 0.11435 0.83012 0.82299 0.84141 0.11294 0.11930 0.10175 0.51308 0.21201 0.51635 0.26576 0.50956 0.24714 0.50977 0.26207 0.51495 0.24222 0.51737 0.25848 0.51662 0.26380 0.51671 0.26074 0.51684 0.26229 0.49508 0.18154 0.49500 0.17923 0.6276 -1.7896 1.5874 2.4731 -47.9023 -53.9267 -54.1387 6.9674 -6.9325 -0.2177 4.0869 -1.9374 -2.1495 6.9674 -6.9325 -0.2177 -48.5852 0.6242 4.1884 -4.4413 -20.7516 19.4302 0.5653 -4.5145 4.8736 2.5074 -1199.9591 -293.4565 -176.7643 37.4682 -64.4609 -20.9894 -5.5777 -2.3076 -0.4829 -278.0906 -261.6513 -72.9911 -8.5877 -11.2763 5.8021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:7,8,5,6,4,9,3,2,1/E:(1,2)(3,4)/CRV:6.3,8.1/rA:20OO1NCCCCCC3HHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s1s2s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.362949 0.000000 2.272751 2.347617 0.000000 1.502653 2.792082 3.655647 0.000000 2.423711 4.252168 4.672119 1.538493 0.000000 2.514058 3.325155 4.370439 1.555393 2.465666 0.000000 3.051129 5.040991 5.183330 2.430799 1.549117 2.477954 0.000000 3.381211 4.785127 5.392682 2.496708 2.432950 1.563943 1.554833 0.000000 1.405025 1.257546 1.380747 2.459124 3.710231 3.210333 4.382909 4.421003 0.000000 2.109495 2.481512 3.883350 1.102919 2.236360 2.229233 3.416524 3.383848 2.569192 0.000000 3.361149 4.823735 5.592612 2.163261 1.107776 2.895261 2.191270 2.797065 4.510107 2.457832 0.000000 2.526918 4.522165 4.548435 2.200997 1.102909 3.422102 2.240881 3.429534 3.807449 2.729929 1.790129 0.000000 2.514630 3.007545 3.870387 2.187030 3.299221 1.103389 3.148432 2.227739 2.871750 2.831439 3.909263 4.104989 0.000000 3.357971 3.553790 5.079828 2.198654 3.132203 1.104274 3.327261 2.224978 3.805323 2.388184 3.211246 4.137654 1.771131 0.000000 4.094145 6.109943 6.218320 3.417264 2.226417 3.437617 1.104225 2.229459 5.454238 4.302987 2.495059 2.731365 4.168904 4.141274 0.000000 2.846878 5.037736 4.694268 2.802941 2.182300 2.928983 1.105984 2.198384 4.164435 3.877576 3.091303 2.496005 3.253259 3.952139 1.787801 0.000000 3.928350 5.288039 5.668545 3.357477 3.394016 2.230210 2.222225 1.104077 4.864496 4.296676 3.868302 4.286059 2.412715 2.890699 2.756879 2.449227 0.000000 4.283363 5.492816 6.367407 3.135612 2.892495 2.204900 2.191547 1.106537 5.291836 3.803764 2.827575 3.948474 3.030208 2.370351 2.441723 3.080964 1.779640 0.000000 2.404521 3.243045 1.016800 3.903989 4.630136 4.662381 4.991371 5.425463 2.089379 4.327899 5.642436 4.362554 4.213489 5.519685 5.952076 4.330673 5.637189 6.455278 0.000000 3.218008 2.602616 1.015692 4.504702 5.621218 5.136883 6.162304 6.265023 2.068775 4.586222 6.493928 5.508946 4.543025 5.734406 7.211587 5.686214 6.502069 7.220014 1.768213 0.000000 3.4086655 0.9513334 0.8815166 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2836 LenP2D= 10253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.22D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -439.638589684814 -439.619800175912 0.018789508902 -439.818668333986 -0.198868158074 -439.813582745321 0.005085588665 -439.876884486527 -0.063301741205 -439.896215599955 -0.019331113428 -439.896498105026 -0.000282505071 -439.896548652177 -0.000050547151 -439.896549684158 -0.000001031981 -439.896540755893 0.000008928265 -439.896540873204 -0.000000117312 -439.896540834598 0.000000038607 -439.896540904850 -0.000000070252 -439.896540906970 -0.000000002120 -439.896540906998 -0.000000000028 -439.896540906998 0.000000000000 -439.896540907012 -0.000000000014 -439.896540907 17 4.382122615400e+02 -1.968689966480e+03 6.204978426189e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21050632. IVT= 57566 IEndB= 57566 NGot= 402653184 MDV= 382570663 LenX= 382570663 LenY= 382557678 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.46916306e-01 -7.04066317e-01 6.24535881e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.000432430 -0.010558444 0.008301429 -0.017515770 0.040539401 -0.046288563 -0.001064507 -0.001642871 -0.006339051 -0.007280960 -0.007346007 0.000375156 0.005009869 -0.007390073 -0.007074548 -0.000390735 0.010686314 0.000207236 0.009931086 -0.005482927 0.004946978 0.008378917 0.007861493 0.000965391 -0.001655678 -0.030522672 0.043379564 0.001933586 0.000434604 0.002845750 0.000764855 0.000701242 -0.001772154 -0.001103893 0.003522562 -0.001880086 -0.000085905 -0.003496658 -0.001396335 -0.000432555 0.000858452 -0.000710799 0.002285046 -0.000302819 0.000212300 -0.000559939 0.000080892 0.000991943 0.001270974 0.001366157 0.000998053 0.000238087 -0.000027165 -0.001748502 0.006616653 -0.004805733 0.006323656 -0.006771561 0.005524253 -0.002337418 0.046288563 0.011563578 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -439.906906192811 -439.907019097598 -0.000112904787 -439.907018885259 0.000000212339 -439.907163459037 -0.000144573778 -439.907163296061 0.000000162976 -439.907163624109 -0.000000328047 -439.907163676291 -0.000000052182 -439.907163694528 -0.000000018238 -439.907163694727 -0.000000000199 -439.907163694744 -0.000000000016 -439.907163694748 -0.000000000004 -439.907163695 11 4.377930601152e+02 -1.967051496209e+03 6.199691400051e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21050904. IVT= 57566 IEndB= 57566 NGot= 402653184 MDV= 382570663 LenX= 382570663 LenY= 382557678 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.787628 -18.737158 -14.022004 -10.041319 -9.950462 -9.892707 -9.889376 -9.889313 -9.888514 -0.995588 -0.915507 -0.832087 -0.752707 -0.644850 -0.638549 -0.563953 -0.510368 -0.508966 -0.483365 -0.462421 -0.430926 -0.404515 -0.396404 -0.376509 -0.363298 -0.334866 -0.316301 -0.304867 -0.295381 -0.293697 -0.281914 -0.276488 -0.236052 -0.230582 -0.219449 0.000620 0.045891 0.078646 0.089212 0.107201 0.111315 0.115286 0.126102 0.132210 0.139184 0.152491 0.161861 0.186053 0.192383 0.207228 0.218083 0.227298 0.237973 0.256437 0.263047 0.275814 0.291012 0.295345 0.299839 0.306741 0.329697 0.344664 0.370258 0.375349 0.390535 0.410660 0.430352 0.438288 0.449379 0.455485 0.465838 0.482024 0.488466 0.519047 0.561603 0.570719 0.600349 0.671807 0.735369 0.758139 0.806770 0.836875 0.869764 0.900202 0.909176 0.935695 0.953168 0.962333 1.006200 1.024299 1.038237 1.087338 1.118380 1.127771 1.168250 1.187970 1.205031 1.241820 1.348747 1.381934 1.445373 1.666141 1.767189 22.359557 22.459257 22.586300 22.616785 22.662678 22.676457 31.443952 41.529363 41.542768 29.116183 29.117806 22.046243 15.960418 15.960242 15.956874 15.959043 15.957165 15.958343 2.415655 2.760406 2.067917 1.416581 1.550740 1.431791 1.752497 1.410440 1.477997 1.437559 1.432955 1.091767 1.294657 1.420642 2.101321 1.190875 1.665632 1.501090 1.309811 1.294221 1.296502 1.694930 1.203326 2.264922 1.941287 2.438688 2.409140 1.818556 1.584710 1.244402 1.131313 1.193174 1.207137 1.205498 1.299228 1.389600 1.637699 1.457600 1.463408 1.574312 1.153408 1.242015 1.234369 1.460185 1.432799 1.890592 1.524343 1.264157 1.501234 1.479818 1.471565 1.428190 1.461788 1.767596 1.931331 1.183961 1.944096 1.867612 1.800902 2.712790 2.629001 2.508337 2.351157 2.533172 2.428448 2.131112 2.066437 2.136069 2.253059 2.651830 2.371701 2.826398 2.811092 2.813809 2.898045 2.975733 3.114903 2.959349 3.042484 3.094992 3.043303 2.692906 2.623702 2.587895 2.710660 2.719045 2.703564 2.948436 2.901483 2.763228 3.371954 3.038618 5.103107 5.114878 57.395185 57.418894 57.409248 57.411347 57.373462 57.371496 80.074505 105.846202 105.847475 4.377930601152D+02 PT1495.600S Thu Nov 2 11:36:14 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C H H H H H H H H H H H -0.302986 -0.254980 -0.614776 -0.003976 -0.479948 -0.458589 -0.442646 -0.450678 0.265187 0.274911 0.217896 0.243301 0.228161 0.242828 0.224150 0.219579 0.222553 0.220865 0.323385 0.325764 0.00000 -9.89271 -9.88938 -9.88931 -9.88851 -0.99559 -0.91551 -0.83209 -0.75271 -0.64485 -0.63855 -0.56395 -0.51037 -0.50897 -0.48337 -0.46242 -0.43093 -0.40452 -0.39640 -0.37651 -0.36330 -0.33487 -0.31630 -0.30487 -0.29538 -0.29370 -0.28191 -0.27649 -0.23605 -0.23058 -0.21945 0.00062 0.04589 0.07865 0.08921 0.10720 0.11131 0.11529 0.12610 0.13221 0.13918 0.15249 0.16186 0.18605 0.19238 0.20723 0.21808 0.22730 0.23797 0.25644 0.26305 0.27581 0.29101 0.29535 0.29984 0.30674 0.32970 0.34466 0.37026 0.37535 0.39054 0.41066 0.43035 0.43829 0.44938 0.45548 0.46584 0.48202 0.48847 0.51905 0.56160 0.57072 0.60035 0.67181 0.73537 0.75814 0.80677 0.83687 0.86976 0.90020 0.90918 0.93570 0.95317 0.96233 1.00620 1.02430 1.03824 1.08734 1.11838 1.12777 1.16825 1.18797 1.20503 1.24182 1.34875 1.38193 1.44537 1.66614 1.76719 22.35956 22.45926 22.58630 22.61678 22.66268 22.67646 31.44395 41.52936 41.54277 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 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 -18.78763 -18.73716 -14.02200 -10.04132 -9.95046 -9.89271 -9.88938 -9.88931 -9.88851 -0.99559 -0.91551 -0.83209 -0.75271 -0.64485 -0.63855 -0.56395 -0.51037 -0.50897 -0.48337 -0.46242 -0.43093 -0.40452 -0.39640 -0.37651 -0.36330 -0.33487 -0.31630 -0.30487 -0.29538 -0.29370 -0.28191 -0.27649 -0.23605 -0.23058 -0.21945 0.00062 0.04589 0.07865 0.08921 0.10720 0.11131 0.11529 0.12610 0.13221 0.13918 0.15249 0.16186 0.18605 0.19238 0.20723 0.21808 0.22730 0.23797 0.25644 0.26305 0.27581 0.29101 0.29535 0.29984 0.30674 0.32970 0.34466 0.37026 0.37535 0.39054 0.41066 0.43035 0.43829 0.44938 0.45548 0.46584 0.48202 0.48847 0.51905 0.56160 0.57072 0.60035 0.67181 0.73537 0.75814 0.80677 0.83687 0.86976 0.90020 0.90918 0.93570 0.95317 0.96233 1.00620 1.02430 1.03824 1.08734 1.11838 1.12777 1.16825 1.18797 1.20503 1.24182 1.34875 1.38193 1.44537 1.66614 1.76719 22.35956 22.45926 22.58630 22.61678 22.66268 22.67646 31.44395 41.52936 41.54277 0.58055 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09053 0.08569 0.01973 0.02439 -0.00953 0.00763 0.02573 -0.00299 0.00441 0.02921 -0.01328 -0.00288 0.02806 0.00765 -0.01795 -0.00243 -0.02615 -0.00425 -0.00883 0.00464 -0.00421 0.02260 0.00683 0.00090 0.00028 0.00056 -0.00297 -0.04718 -0.01780 -0.02142 0.00154 -0.00503 -0.00124 -0.01111 0.00638 0.02864 0.01213 -0.01384 -0.00557 -0.00227 -0.01779 -0.00502 0.01581 0.00517 -0.01172 -0.02003 0.00295 0.00600 -0.00261 -0.00059 0.00301 -0.00608 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-0.12739 -0.21839 0.05433 0.66327 -0.34656 0.31111 0.73614 1.88259 -0.67120 0.69302 -0.10903 -0.22901 -1.24770 -0.54057 -0.89203 0.11430 -0.10077 -0.07950 -0.03770 0.01895 -0.25233 0.09521 -0.19099 -0.22707 0.01483 0.28753 0.90362 0.32092 -0.31014 0.03784 -0.02994 -0.01673 -0.00595 0.00906 -0.01019 -0.00640 -0.01756 0.00150 -0.02445 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 1.13239 0.85933 0.94776 0.89745 0.99502 1.22076 1.20440 0.20097 0.43681 0.41971 1.13252 0.85920 0.97295 0.85008 1.25087 1.04809 1.08515 0.43116 0.31258 0.34480 1.15907 0.83138 0.82260 0.71046 0.99519 1.08672 1.07465 0.22683 0.35960 0.35447 1.17454 0.81402 0.75158 0.56917 0.81286 0.86239 0.84089 0.02705 0.04211 0.12405 1.17430 0.81419 0.72679 0.63776 0.86721 0.90484 0.89108 0.09215 0.20146 0.13899 1.17431 0.81423 0.72765 0.61724 0.87141 0.87972 0.90714 0.11939 0.13353 0.19454 1.17432 0.81427 0.72709 0.61407 0.90688 0.85703 0.88564 0.22073 0.08821 0.14828 1.17433 0.81428 0.72540 0.61695 0.87098 0.85972 0.91636 0.12889 0.10053 0.22203 1.17456 0.81439 0.80367 0.13250 0.81010 0.82051 0.82451 0.11677 0.11281 0.10271 0.51538 0.21828 0.51162 0.28845 0.51208 0.24858 0.51177 0.25312 0.51381 0.26001 0.51560 0.26067 0.51356 0.26855 0.51550 0.26885 0.51566 0.27069 0.48814 0.17950 0.48853 0.17359 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C H H H H H H H H H H H -0.314585 -0.287392 -0.620971 -0.018667 -0.448777 -0.439163 -0.436519 -0.429462 0.287473 0.266342 0.199925 0.239341 0.235103 0.226179 0.223735 0.217893 0.215649 0.213650 0.332365 0.337882 0.00000 3.02856292e-01 -6.62866785e-01 6.69613455e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7698 -1.6848 1.7020 2.5156 -49.5153 -54.8374 -51.4938 6.4660 -8.8402 -0.8256 2.4335 -2.8886 0.4551 6.4660 -8.8402 -0.8256 -38.2863 0.4342 -0.4619 -2.4231 -16.2962 23.0486 -8.5387 -3.5556 3.6305 2.9248 -1137.3728 -305.8739 -206.3131 20.9377 -59.2607 -15.8286 5.4183 22.7855 2.7745 -272.1146 -230.1169 -77.6719 -6.4747 -2.3290 9.3239 0 -439.9071637 3.605E-9 8.555E-6 1.8092513,-2.1475896,0.3383383,4.8073172,-6.5724472,-0.6137831 C01 [X(C6H11N1O2)] 0.3028563 -0.6628668 0.6696135 @ 0.000010383 -0.000014090 -0.000004322 0.000003484 0.000002032 0.000016802 0.000006921 0.000004751 0.000009888 0.000008112 -0.000013195 0.000020228 0.000003188 0.000016533 -0.000009276 -0.000001484 -0.000002341 -0.000005114 -0.000015152 -0.000006288 -0.000000490 0.000001778 -0.000007047 -0.000006568 -0.000018258 0.000013977 0.000002441 -0.000007845 0.000000707 0.000002376 -0.000002147 0.000004956 -0.000010735 -0.000003523 0.000001973 -0.000014703 -0.000002092 0.000014022 -0.000011250 -0.000002162 0.000009417 0.000015712 0.000000475 -0.000004394 -0.000005736 0.000002657 -0.000007410 -0.000006973 0.000013404 -0.000004207 -0.000001398 -0.000002663 -0.000003652 -0.000004509 0.000004013 -0.000001403 0.000006124 0.000000910 -0.000004340 0.000007505 118.0697 AuxInfo=1/0/N:7,8,5,6,4,9,3,2,1/E:(1,2)(3,4)/CRV:6.3,8.1/rA:20OO1NCCCCCC3HHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s1s2s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000199405 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 118.0697 0 1 AuxInfo=1/0/N:7,8,5,6,4,9,3,2,1/E:(1,2)(3,4)/CRV:6.3,8.1/rA:20OO1NCCCCCC3HHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s1s2s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1435.inp" -scrdir="/scratch/" chk=000199405-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 000199405 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 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 (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| 0.000319 0.000099 0.115901 0.038590 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.741453e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 469.3821318790 112 260 112 35 35 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:7,8,5,6,4,9,3,2,1/E:(1,2)(3,4)/CRV:6.3,8.1/rA:20OO1NCCCCCC3HHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s1s2s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.362949 0.000000 2.272751 2.347617 0.000000 1.502652 2.792082 3.655647 0.000000 2.423711 4.252168 4.672119 1.538493 0.000000 2.514058 3.325155 4.370440 1.555393 2.465666 0.000000 3.051128 5.040990 5.183330 2.430798 1.549117 2.477953 0.000000 3.381211 4.785127 5.392681 2.496709 2.432951 1.563942 1.554832 0.000000 1.405025 1.257546 1.380747 2.459124 3.710231 3.210334 4.382909 4.421003 0.000000 2.109496 2.481511 3.883350 1.102919 2.236360 2.229233 3.416524 3.383848 2.569192 0.000000 3.361149 4.823734 5.592612 2.163261 1.107776 2.895261 2.191270 2.797065 4.510107 2.457832 0.000000 2.526918 4.522165 4.548435 2.200996 1.102908 3.422101 2.240881 3.429535 3.807448 2.729929 1.790129 0.000000 2.514630 3.007545 3.870387 2.187030 3.299221 1.103389 3.148432 2.227739 2.871750 2.831439 3.909263 4.104989 0.000000 3.357970 3.553790 5.079827 2.198654 3.132203 1.104273 3.327260 2.224979 3.805322 2.388183 3.211246 4.137654 1.771131 0.000000 4.094144 6.109943 6.218319 3.417263 2.226417 3.437616 1.104225 2.229459 5.454238 4.302987 2.495058 2.731365 4.168903 4.141274 0.000000 2.846877 5.037736 4.694268 2.802940 2.182301 2.928982 1.105985 2.198383 4.164435 3.877576 3.091303 2.496005 3.253259 3.952139 1.787802 0.000000 3.928350 5.288039 5.668544 3.357477 3.394016 2.230210 2.222224 1.104077 4.864496 4.296675 3.868302 4.286060 2.412715 2.890699 2.756880 2.449227 0.000000 4.283363 5.492816 6.367407 3.135612 2.892494 2.204900 2.191546 1.106537 5.291836 3.803764 2.827575 3.948474 3.030208 2.370351 2.441723 3.080964 1.779641 0.000000 2.404521 3.243045 1.016800 3.903988 4.630136 4.662381 4.991372 5.425463 2.089378 4.327899 5.642436 4.362554 4.213489 5.519685 5.952076 4.330673 5.637189 6.455278 0.000000 3.218008 2.602616 1.015691 4.504701 5.621218 5.136883 6.162303 6.265022 2.068774 4.586221 6.493928 5.508945 4.543025 5.734405 7.211587 5.686213 6.502068 7.220014 1.768212 0.000000 C6H11NO2 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 0 118.0697 AuxInfo=1/0/N:7,8,5,6,4,9,3,2,1/E:(1,2)(3,4)/CRV:6.3,8.1/rA:20OO1NCCCCCC3HHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s1s2s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; 3.4086652 0.9513334 0.8815167 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= 2926 NPrTT= 14757 LenC2= 2836 LenP2D= 10253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.22D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -439.651999127370 -439.591670492029 0.060328635341 -439.808115630563 -0.216445138534 -439.802469173200 0.005646457363 -439.870171204910 -0.067702031710 -439.906716753462 -0.036545548553 -439.907049631376 -0.000332877913 -439.907141629349 -0.000091997973 -439.907144893874 -0.000003264525 -439.907094275592 0.000050618282 -439.907094267974 0.000000007619 -439.907094371137 -0.000000103163 -439.907094420051 -0.000000048914 -439.907094424907 -0.000000004856 -439.907094425019 -0.000000000113 -439.907094425045 -0.000000000025 -439.907094425042 0.000000000003 -439.907094425 17 4.377933377335e+02 -1.967051777714e+03 6.199692136762e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21051092. IVT= 57754 IEndB= 57754 NGot= 402653184 MDV= 382570475 LenX= 382570475 LenY= 382557490 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= 6328 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21048646. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.28D-15 1.59D-09 XBig12= 8.02D+01 3.97D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.28D-15 1.59D-09 XBig12= 2.50D+01 1.27D+00. 60 vectors produced by pass 2 Test12= 4.28D-15 1.59D-09 XBig12= 1.49D-01 8.77D-02. 60 vectors produced by pass 3 Test12= 4.28D-15 1.59D-09 XBig12= 3.61D-05 7.12D-04. 30 vectors produced by pass 4 Test12= 4.28D-15 1.59D-09 XBig12= 2.61D-09 6.67D-06. 3 vectors produced by pass 5 Test12= 4.28D-15 1.59D-09 XBig12= 1.33D-13 3.72D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 273 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.964 -0.170 72.387 -3.283 4.104 62.586 126.221 3.345 129.342 -6.701 17.969 101.447 (Enter /mnt/data/applications/G09/g09/l716.exe) PT460.200S Thu Nov 2 11:39:04 2017 -18.78763 -18.73716 -14.02200 -10.04132 -9.95045 -9.89270 -9.88937 -9.88931 -9.88850 -0.99559 -0.91551 -0.83209 -0.75269 -0.64485 -0.63855 -0.56395 -0.51037 -0.50896 -0.48336 -0.46242 -0.43090 -0.40451 -0.39641 -0.37651 -0.36330 -0.33486 -0.31630 -0.30487 -0.29538 -0.29370 -0.28191 -0.27649 -0.23605 -0.23058 -0.21945 0.00061 0.04590 0.07865 0.08922 0.10720 0.11132 0.11529 0.12611 0.13221 0.13918 0.15249 0.16186 0.18605 0.19238 0.20723 0.21808 0.22730 0.23797 0.25644 0.26305 0.27581 0.29099 0.29535 0.29983 0.30675 0.32972 0.34465 0.37027 0.37536 0.39056 0.41067 0.43039 0.43831 0.44939 0.45549 0.46584 0.48203 0.48846 0.51902 0.56159 0.57073 0.60037 0.67182 0.73535 0.75815 0.80678 0.83689 0.86975 0.90021 0.90918 0.93570 0.95318 0.96234 1.00619 1.02430 1.03824 1.08735 1.11838 1.12776 1.16824 1.18798 1.20505 1.24182 1.34875 1.38196 1.44537 1.66613 1.76720 22.35955 22.45927 22.58631 22.61679 22.66269 22.67646 31.44396 41.52936 41.54277 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 O O N C C C C C C H H H H H H H H H H H -0.314575 -0.287361 -0.620971 -0.018321 -0.448781 -0.439242 -0.436452 -0.429481 0.287350 0.266256 0.199891 0.239318 0.235082 0.226182 0.223725 0.217856 0.215650 0.213640 0.332357 0.337876 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N C C C C C C -0.314575 -0.287361 0.049262 0.247934 -0.009571 0.022022 0.005130 -0.000191 0.287350 0.00000 -2.19130383e-01 -8.44313202e-01 -4.67488957e-01 8.99638316e+01 -1.69705660e-01 7.23872661e+01 -3.28271445e+00 4.10405934e+00 6.25856543e+01 -36.8060 -14.2198 -0.0003 0.0003 0.0005 5.5975 20.0540 43.8358 92.8736 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 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 13.9045 40.7310 92.8679 146.8283 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