Gaussian 09 GINC-KIMIK2133 CBGUSER 000094411 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.11979999999994 0 1 AuxInfo=1/0/N:5,6,12,13,10,11,4,7,9,8,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:27O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;;s1s2s7;s3s7;s7;s9;s10;s11s12;s4;s2;s5;s5;s5;s6;s6;s6;s10;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15348.inp" -scrdir="/scratch/" chk=000094411.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000094411 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 10 10 11 11 12 12 13 8 4 8 15 9 26 27 5 6 14 16 17 18 19 20 21 8 9 10 11 12 22 13 23 13 24 25 1.2283 1.4622 1.3769 1.0164 1.4126 1.0115 1.0108 1.526 1.5255 1.0963 1.0954 1.0949 1.0957 1.0955 1.0948 1.0958 1.4856 1.3804 1.3816 1.395 1.3949 1.0862 1.3948 1.087 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 8 9 9 26 2 2 2 5 5 6 4 4 4 16 16 17 4 4 4 19 19 20 8 8 9 1 1 2 3 3 7 7 7 12 9 9 13 10 10 13 11 11 12 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 15 15 26 27 27 5 6 14 6 14 14 16 17 18 17 18 18 19 20 21 20 21 21 9 10 10 2 7 7 7 11 11 12 22 22 13 23 23 13 24 24 12 25 25 121.8107 118.4686 119.6292 119.7896 120.6496 119.5593 110.2829 109.4442 108.3729 111.0507 108.8283 108.8037 110.6329 110.9245 111.3252 108.0979 107.507 108.2172 110.9746 110.8847 111.2523 107.9398 107.4461 108.1962 120.3505 117.6167 122.0328 125.4956 119.24 115.2546 121.9035 119.1023 118.9942 118.9738 121.4376 119.5886 119.997 120.7689 119.234 119.9896 120.0068 120.0036 120.0126 120.0071 119.9803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 8 8 8 15 15 15 4 4 15 15 26 26 27 27 2 2 2 6 6 6 14 14 14 2 2 2 5 5 5 14 14 14 9 9 10 10 8 8 10 10 8 8 9 9 3 3 7 7 7 7 22 22 9 9 23 23 10 10 24 24 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 4 4 4 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 6 14 5 6 14 1 7 1 7 7 11 7 11 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 2 1 2 3 11 3 11 12 22 12 22 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 25 -149.1353 88.4143 -30.1035 34.357 -88.0933 153.3889 0.0049 -178.8381 176.473 -2.3701 -179.9145 0.0762 -0.3582 179.6325 58.6849 178.641 -60.7912 -179.8141 -59.858 60.7099 -60.0692 59.8868 -179.5453 -59.377 -179.3336 60.2011 178.6322 58.6756 -61.7897 58.8727 -61.0839 178.4508 -88.9387 89.9818 91.0839 -89.9955 0.0268 -179.9639 -179.9969 0.0124 179.969 -0.0413 -0.008 179.9818 -179.9974 -0.0005 -0.0064 179.9904 -0.0025 -179.991 -179.9924 0.0191 -0.0037 179.9959 179.9994 -0.001 0.0082 -179.9914 179.9967 -0.0029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5315 LenP2D= 18106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.53D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00424 0.00427 0.00529 0.01073 0.01429 0.01737 0.01819 0.02036 0.02141 0.02152 0.02157 0.02171 0.02197 0.02222 0.02505 0.03982 0.04061 0.04829 0.05342 0.05512 0.05618 0.05670 0.05702 0.06133 0.13960 0.15513 0.15897 0.15965 0.15970 0.16001 0.16001 0.16005 0.16010 0.16017 0.16068 0.16179 0.16338 0.17032 0.17961 0.21497 0.22064 0.22411 0.23558 0.24270 0.25625 0.27510 0.29919 0.30152 0.34002 0.34161 0.34180 0.34196 0.34229 0.34260 0.34401 0.35048 0.35176 0.35266 0.35341 0.35849 0.37174 0.41085 0.42403 0.44860 0.44985 0.45173 0.45997 0.46429 0.47264 0.49003 0.49754 0.50638 0.77191 0.88641 RFO step: Lambda=-2.39124452D-08. 1 2 0.00103717 0.00000051 0.00000031 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.44022 2.79904 2.61461 1.92781 2.60687 1.92100 1.94997 2.91338 2.92493 2.08824 2.08731 2.08657 2.09414 2.08431 2.08945 2.09073 2.82275 2.73382 2.69119 2.70768 2.65509 2.07324 2.64718 2.07316 2.68451 2.06784 2.07139 2.13122 2.05255 2.09319 2.10223 2.03544 2.14419 1.90874 1.93913 1.84837 1.95963 1.91839 1.88617 1.94045 1.92243 1.94156 1.88973 1.89356 1.87405 1.91996 1.92771 1.93690 1.89090 1.89849 1.88885 2.08758 2.13046 2.06513 2.08222 2.13749 2.06347 2.11625 2.09660 2.07033 2.13626 2.09205 2.05447 2.11673 2.06915 2.09725 2.07468 2.10360 2.10487 2.10242 2.08661 2.09409 -2.64262 1.46769 -0.57623 0.61896 -1.55392 2.68535 -0.01373 3.13246 3.00516 -0.13184 -3.12541 0.01321 0.07003 -3.07452 1.01389 3.10867 -1.09861 -3.10844 -1.01366 1.06225 -1.00833 1.08645 -3.12083 -0.99814 -3.08465 1.10368 3.14122 1.05471 -1.04014 1.02255 -1.06396 3.12438 -0.17023 2.96662 2.96796 -0.17837 0.03811 -3.10056 -3.10021 0.04430 3.11165 -0.06112 -0.03330 3.07712 3.11832 -0.01202 -0.02616 3.12668 0.00232 3.13456 -3.10873 0.02351 -0.00513 -3.13472 3.12503 -0.00456 0.01739 -3.13625 -3.11484 0.01470 -0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00004 -0.00004 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00005 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00011 -0.00008 -0.00002 0.00010 0.00002 0.00006 0.00003 -0.00006 -0.00002 -0.00003 0.00004 -0.00001 0.00000 -0.00003 -0.00004 0.00004 0.00000 0.00008 0.00001 -0.00003 -0.00006 0.00001 0.00003 0.00003 -0.00006 -0.00006 -0.00001 0.00007 0.00001 -0.00004 0.00003 0.00004 0.00009 -0.00013 0.00003 0.00007 -0.00010 0.00001 -0.00002 0.00001 -0.00004 -0.00001 0.00005 0.00049 0.00051 0.00049 0.00011 0.00013 0.00011 -0.00066 -0.00046 -0.00028 -0.00008 -0.00047 -0.00046 -0.00038 -0.00037 0.00006 0.00005 0.00008 0.00011 0.00010 0.00013 0.00003 0.00001 0.00005 0.00004 0.00003 -0.00003 0.00002 0.00001 -0.00006 0.00010 0.00008 0.00002 0.00064 0.00044 0.00076 0.00056 -0.00001 -0.00002 -0.00012 -0.00013 -0.00008 -0.00019 0.00004 -0.00007 0.00014 0.00007 0.00015 0.00008 0.00004 0.00007 0.00014 0.00018 -0.00008 -0.00010 0.00000 -0.00003 -0.00002 0.00000 -0.00006 -0.00003 -0.00003 -0.00007 0.00000 0.00000 0.00006 0.00003 0.00000 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00006 -0.00002 -0.00001 -0.00002 0.00001 -0.00003 0.00004 0.00002 -0.00001 -0.00006 0.00001 0.00000 0.00002 0.00002 -0.00005 0.00002 -0.00001 0.00001 0.00006 -0.00003 0.00005 -0.00001 -0.00007 0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00002 0.00003 -0.00004 0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00004 -0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00003 0.00092 0.00095 0.00095 0.00064 0.00067 0.00067 -0.00006 -0.00012 0.00022 0.00016 -0.00041 -0.00028 0.00037 0.00049 0.00016 0.00020 0.00020 0.00017 0.00022 0.00021 0.00014 0.00018 0.00018 0.00013 0.00013 0.00012 0.00011 0.00010 0.00009 0.00013 0.00013 0.00012 -0.00032 -0.00027 -0.00021 -0.00016 0.00017 0.00004 0.00006 -0.00006 -0.00010 -0.00015 0.00001 -0.00004 -0.00008 -0.00006 0.00004 0.00006 0.00006 0.00003 0.00011 0.00007 0.00003 0.00000 0.00001 -0.00002 -0.00008 -0.00005 -0.00005 -0.00002 -0.00003 -0.00009 -0.00003 -0.00004 0.00003 -0.00002 0.00000 0.00005 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00007 0.00005 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00006 -0.00009 0.00010 -0.00010 -0.00001 0.00007 0.00006 0.00008 0.00002 -0.00012 -0.00001 -0.00003 0.00006 0.00000 -0.00005 -0.00001 -0.00005 0.00005 0.00005 0.00005 0.00006 -0.00004 -0.00013 0.00000 0.00001 0.00002 -0.00003 -0.00005 -0.00005 0.00009 0.00004 -0.00007 0.00003 0.00001 0.00010 -0.00011 0.00002 0.00011 -0.00013 0.00002 -0.00005 0.00004 -0.00004 -0.00004 0.00008 0.00140 0.00146 0.00144 0.00074 0.00080 0.00078 -0.00072 -0.00058 -0.00006 0.00008 -0.00088 -0.00074 -0.00001 0.00012 0.00022 0.00025 0.00028 0.00028 0.00031 0.00035 0.00017 0.00019 0.00023 0.00018 0.00016 0.00009 0.00012 0.00011 0.00003 0.00023 0.00021 0.00014 0.00031 0.00017 0.00054 0.00040 0.00016 0.00003 -0.00006 -0.00019 -0.00017 -0.00034 0.00005 -0.00011 0.00006 0.00001 0.00019 0.00015 0.00010 0.00010 0.00025 0.00025 -0.00004 -0.00010 0.00001 -0.00005 -0.00010 -0.00005 -0.00011 -0.00005 2.44019 2.79896 2.61458 1.92777 2.60690 1.92098 1.94997 2.91343 2.92493 2.08823 2.08732 2.08656 2.09413 2.08433 2.08944 2.09074 2.82276 2.73376 2.69123 2.70766 2.65508 2.07323 2.64719 2.07316 2.68452 2.06784 2.07138 2.13127 2.05246 2.09329 2.10213 2.03542 2.14426 1.90881 1.93921 1.84839 1.95950 1.91838 1.88614 1.94050 1.92244 1.94152 1.88972 1.89351 1.87410 1.92002 1.92776 1.93696 1.89086 1.89836 1.88885 2.08759 2.13048 2.06511 2.08218 2.13744 2.06356 2.11629 2.09653 2.07037 2.13627 2.09214 2.05436 2.11675 2.06926 2.09712 2.07469 2.10355 2.10491 2.10238 2.08657 2.09418 -2.64122 1.46915 -0.57479 0.61970 -1.55312 2.68613 -0.01445 3.13187 3.00510 -0.13176 -3.12629 0.01247 0.07002 -3.07440 1.01411 3.10892 -1.09833 -3.10816 -1.01335 1.06259 -1.00817 1.08664 -3.12060 -0.99797 -3.08449 1.10377 3.14135 1.05482 -1.04011 1.02278 -1.06375 3.12451 -0.16992 2.96679 2.96851 -0.17798 0.03827 -3.10053 -3.10027 0.04411 3.11148 -0.06146 -0.03324 3.07701 3.11838 -0.01201 -0.02597 3.12683 0.00242 3.13466 -3.10848 0.02377 -0.00517 -3.13482 3.12504 -0.00461 0.01729 -3.13630 -3.11494 0.01465 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.004041 0.001037 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.878951e-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 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 10 10 11 11 12 12 13 8 4 8 15 9 26 27 5 6 14 16 17 18 19 20 21 8 9 10 11 12 22 13 23 13 24 25 1.2913 1.4812 1.3836 1.0202 1.3795 1.0165 1.0319 1.5417 1.5478 1.105 1.1046 1.1042 1.1082 1.103 1.1057 1.1064 1.4937 1.4467 1.4241 1.4328 1.405 1.0971 1.4008 1.0971 1.4206 1.0943 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 8 9 9 26 2 2 2 5 5 6 4 4 4 16 16 17 4 4 4 19 19 20 8 8 9 1 1 2 3 3 7 7 7 12 9 9 13 10 10 13 11 11 12 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 15 15 26 27 27 5 6 14 6 14 14 16 17 18 17 18 18 19 20 21 20 21 21 9 10 10 2 7 7 7 11 11 12 22 22 13 23 23 13 24 24 12 25 25 122.1096 117.6023 119.9307 120.4488 116.622 122.8529 109.363 111.104 105.9036 112.2783 109.9155 108.0693 111.1794 110.1473 111.2433 108.2735 108.4932 107.3751 110.0058 110.4499 110.976 108.3405 108.7754 108.2229 119.6097 122.0666 118.3234 119.3027 122.4689 118.2279 121.252 120.1264 118.6214 122.3987 119.8656 117.7127 121.2797 118.5535 120.1637 118.8702 120.5273 120.6003 120.4597 119.5541 119.9826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 8 8 8 15 15 15 4 4 15 15 26 26 27 27 2 2 2 6 6 6 14 14 14 2 2 2 5 5 5 14 14 14 9 9 10 10 8 8 10 10 8 8 9 9 3 3 7 7 7 7 22 22 9 9 23 23 10 10 24 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 4 4 4 4 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 6 14 5 6 14 1 7 1 7 7 11 7 11 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 2 1 2 3 11 3 11 12 22 12 22 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 -151.4109 84.0925 -33.0153 35.4635 -89.0331 153.8591 -0.7866 179.4765 172.1831 -7.5538 -179.0729 0.7572 4.0127 -176.1573 58.0914 178.1136 -62.9457 -178.1006 -58.0783 60.8623 -57.7733 62.249 -178.8104 -57.1895 -176.7377 63.2363 179.9787 60.4305 -59.5956 58.588 -60.9603 179.0137 -9.7535 169.9746 170.0518 -10.2201 2.1835 -177.6491 -177.6291 2.5384 178.2845 -3.502 -1.9079 176.3057 178.6664 -0.6887 -1.4991 179.1457 0.133 179.5971 -178.1171 1.347 -0.2937 -179.6061 179.0512 -0.2612 0.9966 -179.6939 -178.4671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:5,6,12,13,10,11,4,7,9,8,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:27O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;;s1s2s7;s3s7;s7;s9;s10;s11s12;s4;s2;s5;s5;s5;s6;s6;s6;s10;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317003 0.000000 3.395407 3.460511 0.000000 2.871064 1.462159 4.532494 0.000000 4.247903 2.452228 5.734318 1.525971 0.000000 3.482498 2.439260 4.405387 1.525475 2.515541 0.000000 2.344886 2.418315 2.441735 3.797876 4.809072 4.507080 0.000000 1.228304 1.376876 2.878824 2.481146 3.697922 3.257626 1.485617 0.000000 3.204101 3.262646 1.412585 4.602870 5.674830 4.929760 1.380430 2.486991 0.000000 3.182488 3.226767 3.714441 4.572699 5.321290 5.564157 1.381566 2.453294 2.416080 0.000000 4.460843 4.498650 2.420365 5.901840 6.849124 6.276093 2.391312 3.760526 1.394977 2.789824 0.000000 4.445333 4.472734 4.202398 5.878364 6.559223 6.785791 2.392014 3.738344 2.789929 1.394949 2.416099 0.000000 4.964352 4.991617 3.699880 6.443109 7.233105 7.089332 2.761430 4.246772 2.415966 2.415965 1.394782 1.394912 0.000000 2.546190 2.085757 5.001283 1.096328 2.147177 2.146425 4.047835 2.600729 4.998954 4.713282 6.314523 6.090875 6.776825 0.000000 3.203987 1.016357 3.525817 2.141879 2.619970 2.967532 2.555352 2.076645 3.228640 3.230312 4.288297 4.289618 4.730343 2.966005 0.000000 4.388652 2.705781 6.141572 2.169481 1.095438 3.471027 4.787484 3.807638 5.829846 5.012165 6.903468 6.228403 7.075211 2.489985 2.809642 0.000000 4.917362 3.406794 6.589327 2.172711 1.094864 2.772430 5.791103 4.566389 6.644597 6.332376 7.867089 7.605251 8.290519 2.492860 3.677477 1.773091 0.000000 4.857888 2.732701 5.691250 2.178323 1.095658 2.785560 4.995936 4.101008 5.683552 5.543500 6.768168 6.651046 7.195303 3.070330 2.509029 1.767076 1.774607 0.000000 3.027376 2.700239 3.843446 2.173345 3.473718 1.095450 4.271705 3.055413 4.541230 5.461776 5.916427 6.649249 6.840769 2.486587 3.367145 4.316175 3.773567 3.796798 0.000000 4.267397 3.397031 5.445202 2.171747 2.762344 1.094827 5.540341 4.214373 6.007648 6.545849 7.363167 7.808509 8.164150 2.499158 3.933970 3.769398 2.568008 3.127183 1.771295 0.000000 4.167126 2.711049 4.273180 2.177100 2.793026 1.095823 4.679785 3.680641 4.892778 5.772136 6.147808 6.868358 7.029235 3.069141 2.873208 3.795389 3.154627 2.615607 1.766531 1.774476 0.000000 3.252680 3.292854 4.597328 4.445804 5.035128 5.654376 2.157281 2.665378 3.403116 1.086176 3.875980 2.149870 3.397515 4.429189 3.403994 4.539888 5.992064 5.397610 5.666680 6.536899 5.988895 0.000000 5.292129 5.325960 2.655129 6.677739 7.647864 6.858859 3.383928 4.646677 2.163089 3.876746 1.086993 3.395910 2.146590 7.147936 5.076844 7.794126 8.645415 7.484206 6.433620 7.939994 6.626284 4.962872 0.000000 5.259971 5.278165 5.288451 6.630938 7.172529 7.663000 3.378911 4.606267 3.875994 2.154237 3.400272 1.086065 2.154170 6.784014 5.071055 6.698787 8.208457 7.286397 7.589832 8.652661 7.773609 2.474417 4.290607 0.000000 6.029469 6.049346 4.572426 7.506468 8.244831 8.137255 3.847547 5.332858 3.400291 3.400122 2.154132 2.153965 1.086117 7.856389 5.726007 8.056737 9.314185 8.154534 7.886917 9.218171 8.025489 4.293219 2.468834 2.480740 0.000000 4.358487 4.410916 1.011541 5.436745 6.601971 5.145532 3.346027 3.890339 2.106751 4.519400 2.615930 4.778079 4.004687 5.948857 4.383294 7.058240 7.437605 6.466198 4.545839 6.149927 4.887811 5.473571 2.415699 5.847991 4.703251 0.000000 2.918558 2.994733 1.010791 3.821029 5.118289 3.513030 2.674565 2.545477 2.114916 4.050517 3.339854 4.805070 4.523351 4.267369 3.254468 5.642730 5.876809 5.151601 2.863304 4.514600 3.470634 4.765793 3.663183 5.877515 5.465667 1.747489 0.000000 1.5784393 0.4583171 0.4115199 -9.93985 -9.89549 -9.89490 -9.89449 -9.89286 -9.89146 -9.88553 -9.88494 -0.96267 -0.85231 -0.83621 -0.76751 -0.72010 -0.68269 -0.66248 -0.63100 -0.58380 -0.55454 -0.54087 -0.53248 -0.48802 -0.47058 -0.44576 -0.43385 -0.40797 -0.40309 -0.39161 -0.38271 -0.37934 -0.35782 -0.35258 -0.34499 -0.33818 -0.33262 -0.31412 -0.30660 -0.30607 -0.30118 -0.26778 -0.22705 -0.21660 -0.19450 -0.16981 -0.02795 -0.01132 -0.00821 0.05106 0.07196 0.08889 0.09981 0.11010 0.11383 0.11878 0.12363 0.14389 0.14547 0.14874 0.15375 0.16019 0.16679 0.18345 0.18834 0.20198 0.20865 0.20995 0.22693 0.22931 0.24239 0.26010 0.26268 0.27484 0.28659 0.28851 0.29167 0.30064 0.31271 0.32096 0.33491 0.33743 0.34468 0.35182 0.37223 0.37929 0.38514 0.39171 0.39774 0.40266 0.40494 0.41555 0.42886 0.43246 0.44225 0.45453 0.46966 0.49140 0.51893 0.53108 0.55489 0.56015 0.58109 0.59324 0.62747 0.64128 0.66476 0.67035 0.68615 0.71203 0.72259 0.73877 0.77150 0.81108 0.81928 0.85166 0.89133 0.90323 0.91271 0.93084 0.94372 0.96148 0.99160 0.99983 1.02156 1.04781 1.06987 1.08224 1.10418 1.11204 1.12690 1.14136 1.15089 1.17916 1.21263 1.21704 1.25794 1.28785 1.30108 1.40780 1.44566 1.52402 1.71507 22.31321 22.50603 22.53944 22.59512 22.60339 22.62939 22.64250 22.68863 22.70545 22.82669 31.48873 31.50905 41.57099 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.72734 -14.02045 -13.99926 -9.99031 -9.94346 -9.93985 -9.89549 -9.89490 -9.89449 -9.89286 -9.89146 -9.88553 -9.88494 -0.96267 -0.85231 -0.83621 -0.76751 -0.72010 -0.68269 -0.66248 -0.63100 -0.58380 -0.55454 -0.54087 -0.53248 -0.48802 -0.47058 -0.44576 -0.43385 -0.40797 -0.40309 -0.39161 -0.38271 -0.37934 -0.35782 -0.35258 -0.34499 -0.33818 -0.33262 -0.31412 -0.30660 -0.30607 -0.30118 -0.26778 -0.22705 -0.21660 -0.19450 -0.16981 -0.02795 -0.01132 -0.00821 0.05106 0.07196 0.08889 0.09981 0.11010 0.11383 0.11878 0.12363 0.14389 0.14547 0.14874 0.15375 0.16019 0.16679 0.18345 0.18834 0.20198 0.20865 0.20995 0.22693 0.22931 0.24239 0.26010 0.26268 0.27484 0.28659 0.28851 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-0.00921 0.00176 -1.11072 -0.42567 -0.31165 -0.39807 0.40053 -0.85137 1.44054 -0.08944 0.35850 -0.20276 0.32499 0.45360 0.19037 0.55187 0.31475 -0.45348 0.54128 -0.04793 0.04019 -0.02450 0.01964 -0.01220 -0.00093 0.01093 0.00165 -0.01670 -0.01823 0.03621 -0.03051 0.04626 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13245 0.85924 0.97139 0.84130 1.31420 1.02599 1.06566 0.42634 0.36856 0.21536 1.15918 0.83111 0.82908 0.68993 0.96474 1.16817 0.98332 0.09787 0.49225 0.13871 1.15901 0.83142 0.80820 0.76316 0.99566 0.95464 1.20695 0.24679 0.20269 0.53371 1.17431 0.81423 0.73590 0.51226 0.76257 0.89436 0.95327 0.00562 0.03008 0.13971 1.17421 0.81430 0.72589 0.68878 0.91993 0.90992 0.89888 0.21733 0.19159 0.17265 1.17423 0.81430 0.72874 0.66777 0.92341 0.87556 0.92532 0.21893 0.13661 0.21616 1.17415 0.81385 0.74934 0.35316 0.90667 0.92933 0.84955 -0.07245 -0.08877 0.19341 1.17442 0.81389 0.78780 0.26421 0.92401 0.75208 0.86096 0.11996 0.18830 0.06892 1.17436 0.81389 0.76543 0.33218 0.92158 0.85435 0.81438 -0.07030 -0.03027 0.14576 1.17435 0.81400 0.75383 0.52415 0.92162 0.93203 0.78394 0.08889 0.14870 0.23553 1.17427 0.81409 0.74647 0.51176 0.90113 0.93197 0.82434 0.08460 0.17018 0.25450 1.17433 0.81417 0.75027 0.49538 0.90859 0.92917 0.80254 0.03565 0.13061 0.22429 1.17439 0.81412 0.75673 0.50622 0.92957 0.91514 0.77712 0.15392 -0.02618 0.22105 0.51609 0.23012 0.49506 0.18851 0.51343 0.24989 0.51296 0.26137 0.51454 0.28172 0.51426 0.24486 0.51408 0.26881 0.51394 0.28378 0.51993 0.22983 0.51970 0.25717 0.52069 0.24862 0.52083 0.25102 0.49813 0.20118 0.49706 0.17697 1.3687 0.8951 3.9625 4.2867 -67.7935 -67.6285 -86.7775 -2.4260 1.2404 2.5365 6.2730 6.4380 -12.7110 -2.4260 1.2404 2.5365 -19.1892 15.7714 6.1726 -22.1628 -1.9248 8.7656 -6.6533 -2.7512 -1.9450 -5.1448 -2644.9644 -585.1297 -357.7930 -12.1479 -72.7003 -18.8213 25.0286 6.7878 2.6638 -561.3087 -556.4279 -176.5954 10.1785 -20.2601 -6.2518 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:5,6,12,13,10,11,4,7,9,8,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:27O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;;s1s2s7;s3s7;s7;s9;s10;s11s12;s4;s2;s5;s5;s5;s6;s6;s6;s10;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.308821 0.000000 2.631344 4.276225 0.000000 2.805893 1.481190 5.263047 0.000000 4.218470 2.466773 6.598222 1.541694 0.000000 3.364673 2.498115 5.685569 1.547807 2.565504 0.000000 2.443300 2.469937 2.463050 3.858480 4.875735 4.596907 0.000000 1.291310 1.383590 2.903238 2.507366 3.731390 3.287083 1.493733 0.000000 2.913432 3.779431 1.379496 5.043549 6.202668 5.620577 1.446677 2.541558 0.000000 3.727582 2.912265 3.737797 4.388618 5.036234 5.221817 1.424115 2.553052 2.464939 0.000000 4.342829 4.939033 2.437249 6.306602 7.347394 6.888759 2.476244 3.843904 1.432840 2.809257 0.000000 4.918123 4.312572 4.244001 5.790156 6.388404 6.562283 2.479187 3.851279 2.864924 1.405015 2.449069 0.000000 5.154649 5.151175 3.721572 6.615045 7.427040 7.286060 2.854266 4.347669 2.469745 2.433003 1.400825 1.420582 0.000000 2.443520 2.076554 5.050883 1.105047 2.181418 2.162835 4.053570 2.600323 5.059989 4.811542 6.408987 6.203732 6.885443 0.000000 3.224264 1.020152 4.817695 2.152871 2.620523 3.027259 2.638589 2.088910 4.058666 2.557156 4.999354 3.889757 4.936258 2.960449 0.000000 4.402813 2.721389 6.654630 2.197122 1.104559 3.528367 4.850054 3.853457 6.183369 4.894948 7.260248 6.194408 7.267565 2.523540 2.815067 0.000000 4.868655 3.427224 7.388138 2.183723 1.104163 2.801762 5.859935 4.604404 7.128206 6.115857 8.335118 7.479647 8.486314 2.536486 3.685717 1.789987 0.000000 4.842257 2.762692 7.035936 2.200662 1.108170 2.842270 5.089328 4.140843 6.482512 5.007712 7.508304 6.279536 7.425429 3.110099 2.523750 1.795718 1.782699 0.000000 2.862133 2.734161 4.986461 2.186401 3.516341 1.102968 4.321164 3.050348 5.110689 5.174531 6.409656 6.455024 6.979004 2.487212 3.404460 4.361395 3.810284 3.845916 0.000000 4.123790 3.453931 6.558118 2.194116 2.827210 1.105691 5.622437 4.240676 6.611082 6.274206 7.920643 7.633335 8.359327 2.510873 4.000501 3.830595 2.612047 3.209179 1.790693 0.000000 4.098294 2.797757 6.167189 2.201313 2.828976 1.106366 4.825252 3.739534 5.920100 5.213523 7.057798 6.476397 7.293952 3.093483 2.965099 3.850685 3.156925 2.656361 1.796136 1.792118 0.000000 4.056731 2.595048 4.640272 3.974625 4.322447 4.907665 2.188110 2.782110 3.464649 1.097113 3.905529 2.147416 3.416427 4.547873 1.940948 4.137772 5.425294 4.167167 5.091428 5.916112 4.802711 0.000000 5.005931 5.906086 2.659551 7.214596 8.332049 7.721499 3.465830 4.719135 2.181579 3.906306 1.097070 3.444198 2.170317 7.233678 6.040139 8.257640 9.287323 8.536610 7.138401 8.725840 7.934045 5.002464 0.000000 5.873394 4.957026 5.337903 6.398156 6.782401 7.199236 3.467074 4.727715 3.959002 2.175623 3.441340 1.094252 2.190443 6.906152 4.353816 6.532510 7.886483 6.539965 7.211499 8.258820 6.999730 2.471306 4.349493 0.000000 6.229113 6.222604 4.598274 7.693204 8.460163 8.347232 3.950376 5.443687 3.457683 3.428831 2.162998 2.185380 1.096132 7.977851 5.949370 8.272968 9.531395 8.409715 8.033950 9.428244 8.307063 4.320795 2.492743 2.525435 0.000000 3.562304 5.290452 1.016549 6.252854 7.606274 6.605952 3.385551 3.919154 2.087507 4.550364 2.638920 4.828689 4.033294 5.998519 5.814959 7.656873 8.377021 8.048728 5.835991 7.449648 7.086860 5.522097 2.422134 5.906830 4.733789 0.000000 1.804407 3.816709 1.031880 4.576007 5.975017 4.968419 2.612475 2.474146 2.059978 4.021211 3.350680 4.806189 4.525556 4.236009 4.534091 6.085921 6.669021 6.518266 4.246425 5.752687 5.584379 4.751242 3.682302 5.884084 5.480055 1.798954 0.000000 1.5794190 0.4420720 0.3646902 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5281 LenP2D= 17897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.47D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -573.129369402899 -573.122257469827 0.007111933072 -573.323745098535 -0.201487628708 -573.270663664217 0.053081434318 -573.427833125358 -0.157169461141 -573.447971078645 -0.020137953287 -573.448886630741 -0.000915552096 -573.449067015533 -0.000180384792 -573.449087947657 -0.000020932124 -573.449089407979 -0.000001460322 -573.449051510898 0.000037897081 -573.449051503312 0.000000007586 -573.449051650194 -0.000000146882 -573.449051709160 -0.000000058965 -573.449051724480 -0.000000015320 -573.449051725598 -0.000000001118 -573.449051725613 -0.000000000015 -573.449051725613 0.000000000000 -573.449051726 18 5.713698742631e+02 -2.900837974623e+03 9.736696360746e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001109. IVT= 95708 IEndB= 95708 NGot= 4160749568 MDV= 4081758220 LenX= 4081758220 LenY= 4081732815 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.38480335e-01 3.52151436e-01 1.55894869e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028445100 0.010208424 -0.057589869 0.002120923 -0.004488865 -0.004433289 -0.003635342 -0.013393542 0.001349794 0.006544255 0.001321019 0.004372419 -0.001564044 -0.005895642 0.000343115 0.003044503 0.007817073 -0.002446743 0.028245596 -0.014709512 0.000834354 -0.018571164 -0.002983933 0.040088031 0.002612112 0.045400556 0.006551411 -0.011040158 -0.013142215 0.001374501 -0.018577361 0.002746881 0.005612713 -0.008878560 -0.017969573 -0.001578162 -0.007408032 0.002919879 0.002844969 -0.002888467 -0.000982480 -0.006107839 -0.003568917 -0.001635462 0.003501787 -0.001286131 -0.006398466 -0.000890646 0.005490490 0.000716072 -0.000694670 0.000151983 0.002991181 0.007408091 -0.002398468 0.002843215 -0.005239191 0.006818298 0.001235565 -0.001205275 -0.000424305 0.000895351 0.007189432 0.004940874 -0.003441431 -0.002205277 -0.001928536 0.006379811 0.001705486 -0.003198759 -0.005541612 -0.000269991 -0.006209985 0.000102157 0.001978389 -0.000470910 0.002742822 0.000209496 0.003635005 0.002262729 -0.002703036 0.057589869 0.011889699 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -573.476588216856 -573.476614100626 -0.000025883771 -573.476613996481 0.000000104145 -573.476614152120 -0.000000155639 -573.476614165967 -0.000000013847 -573.476614169248 -0.000000003282 -573.476614169655 -0.000000000407 -573.476614169669 -0.000000000014 -573.476614169668 0.000000000001 -573.476614170 9 5.705454965942e+02 -2.873768250064e+03 9.607169087910e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001109. IVT= 95708 IEndB= 95708 NGot= 4160749568 MDV= 4081758220 LenX= 4081758220 LenY= 4081732815 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.727097 -14.017784 -13.991549 -9.996642 -9.952969 -9.939109 -9.911222 -9.910044 -9.906697 -9.899216 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0.837129 0.864580 0.896253 0.924731 0.939263 0.946680 0.956496 0.983021 0.994487 1.012857 1.037151 1.047966 1.066372 1.088523 1.110038 1.122063 1.123330 1.138664 1.152321 1.173685 1.199563 1.227529 1.258432 1.306882 1.314531 1.414885 1.472486 1.487462 1.717812 22.282532 22.510117 22.521113 22.578948 22.603966 22.630551 22.636999 22.675053 22.697880 22.780473 31.512298 31.520276 41.577011 29.117877 22.045150 22.045771 15.957572 15.956713 15.960755 15.953665 15.955050 15.956212 15.954882 15.955797 15.956642 15.956715 2.393531 1.959496 1.980226 1.573816 1.516307 1.618945 1.697357 1.351637 1.628263 1.417231 1.603756 1.447034 1.207905 1.442110 1.521536 1.250871 1.292330 1.226658 1.404784 1.232125 1.208805 1.122227 1.615624 1.392885 1.296930 1.485981 1.360702 1.340035 1.297303 1.254235 1.218108 1.368707 1.918143 2.350814 1.503531 1.676344 1.554857 1.840880 1.339589 1.315414 1.099980 1.337150 1.196912 1.231066 1.575930 1.428205 1.486367 1.226345 0.950810 1.255538 1.215759 1.209560 1.191727 1.124529 1.421867 1.255543 1.527287 1.765134 1.188756 1.379121 1.243527 1.468504 1.414356 1.378391 1.474059 1.479633 1.396094 1.624992 1.545592 1.240189 1.359390 1.520900 1.496687 2.157861 1.711512 1.844039 1.923054 2.122668 1.761493 2.149978 2.109571 2.045337 2.304797 2.161556 2.211928 2.250158 1.883165 2.714196 1.833144 2.244456 2.083191 1.937657 2.074662 2.002766 2.545260 2.877966 2.120544 2.418685 2.479802 2.866898 2.345407 2.584572 2.709305 2.657759 2.940031 2.934415 2.856296 2.901911 2.900235 2.990516 2.967860 2.867033 2.994067 2.745014 2.771760 2.841690 2.756551 2.701690 2.595389 2.675589 2.663921 2.761819 2.728422 2.869879 2.696310 2.666895 2.716795 2.997033 3.184621 3.532087 3.468391 5.205044 57.412862 57.414771 57.406772 57.403525 57.404717 57.393490 57.377910 57.395283 57.395159 57.380558 80.073132 80.071977 105.843921 5.705454965942D+02 PT1742S 2017-06-21T08:16:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.220476 -0.354362 -0.702236 -0.022301 -0.713487 -0.681032 0.191778 0.045447 0.278647 -0.377052 -0.413310 -0.265003 -0.222082 0.253795 0.316425 0.236686 0.225672 0.203743 0.240884 0.217110 0.202281 0.250239 0.223128 0.230692 0.228155 0.300691 0.325968 0.00000 -9.93911 -9.91122 -9.91004 -9.90670 -9.89922 -9.89572 -9.89337 -9.88132 -0.93692 -0.83977 -0.83170 -0.75914 -0.71066 -0.67756 -0.65652 -0.62129 -0.57964 -0.55471 -0.53187 -0.53153 -0.47999 -0.46298 -0.44487 -0.42818 -0.40487 -0.39604 -0.38836 -0.37986 -0.37674 -0.35451 -0.34537 -0.34285 -0.33222 -0.32193 -0.31920 -0.30748 -0.30398 -0.29406 -0.27069 -0.22467 -0.21125 -0.20080 -0.17006 -0.06302 -0.01848 0.02009 0.05533 0.08262 0.08931 0.10868 0.11615 0.11978 0.12031 0.12844 0.13995 0.14636 0.15108 0.15565 0.17396 0.18100 0.18503 0.18903 0.19408 0.21156 0.21442 0.21691 0.22400 0.22866 0.26495 0.26714 0.26967 0.27249 0.28086 0.29242 0.29700 0.30437 0.32393 0.33328 0.33683 0.34886 0.35719 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131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.72710 -14.01778 -13.99155 -9.99664 -9.95297 -9.93911 -9.91122 -9.91004 -9.90670 -9.89922 -9.89572 -9.89337 -9.88132 -0.93692 -0.83977 -0.83170 -0.75914 -0.71066 -0.67756 -0.65652 -0.62129 -0.57964 -0.55471 -0.53187 -0.53153 -0.47999 -0.46298 -0.44487 -0.42818 -0.40487 -0.39604 -0.38836 -0.37986 -0.37674 -0.35451 -0.34537 -0.34285 -0.33222 -0.32193 -0.31920 -0.30748 -0.30398 -0.29406 -0.27069 -0.22467 -0.21125 -0.20080 -0.17006 -0.06302 -0.01848 0.02009 0.05533 0.08262 0.08931 0.10868 0.11615 0.11978 0.12031 0.12844 0.13995 0.14636 0.15108 0.15565 0.17396 0.18100 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-0.00773 -0.56944 0.07550 -0.02646 0.17541 0.15246 0.48772 0.11911 0.63653 0.20231 -1.06497 1.42093 1.43853 0.47260 -0.27289 0.83980 0.30072 -0.54438 0.21630 0.16916 1.17389 0.32894 1.06521 1.97379 -0.60953 -1.97800 -0.19482 -0.11881 -1.07101 0.19141 0.81539 -0.77816 -0.03481 0.39123 -0.36754 0.01097 1.06844 -0.57766 -0.40767 -0.63379 0.16757 -0.04654 -0.01724 -0.02097 -0.00105 0.00169 -0.00519 0.01758 0.01711 -0.04265 -0.02474 0.01304 -0.05970 0.00271 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13247 0.85928 0.96114 0.88093 1.28755 1.04439 1.05755 0.46247 0.30706 0.36527 1.15916 0.83112 0.82304 0.72347 0.95733 1.06015 1.09260 0.13011 0.28157 0.34117 1.15907 0.83131 0.81657 0.76991 1.02918 0.99325 1.12623 0.26184 0.24441 0.45392 1.17438 0.81422 0.73572 0.53029 0.74579 0.89055 0.94372 0.01273 0.01504 0.15581 1.17425 0.81432 0.72434 0.70003 0.91488 0.87595 0.91822 0.22123 0.15513 0.21250 1.17426 0.81432 0.72709 0.68148 0.91320 0.90342 0.88789 0.20644 0.19376 0.16969 1.17424 0.81395 0.74047 0.48156 0.87581 0.89672 0.86074 -0.06570 -0.10419 0.18981 1.17453 0.81400 0.78748 0.23747 0.90723 0.80593 0.77483 0.05793 0.09088 0.12836 1.17445 0.81393 0.76750 0.35814 0.93801 0.83297 0.77918 -0.10346 -0.00481 0.13203 1.17439 0.81402 0.75161 0.55151 0.93047 0.89248 0.78506 0.10220 0.08809 0.22415 1.17432 0.81415 0.74660 0.52762 0.89599 0.90549 0.83124 0.08482 0.17312 0.24376 1.17435 0.81420 0.74719 0.52481 0.90115 0.90408 0.81877 0.01378 0.15987 0.24353 1.17444 0.81414 0.75908 0.51529 0.93597 0.88420 0.77547 0.13414 0.01623 0.19265 0.51205 0.24181 0.49808 0.20654 0.50969 0.25650 0.50944 0.26706 0.50978 0.29045 0.50905 0.23570 0.50997 0.28161 0.50987 0.29330 0.52015 0.28993 0.51502 0.26878 0.51606 0.25815 0.51619 0.26007 0.49714 0.20918 0.46212 0.15771 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.358101 -0.399704 -0.685702 -0.018241 -0.710838 -0.671553 0.136593 0.221363 0.312058 -0.313966 -0.397129 -0.301746 -0.201622 0.246140 0.295382 0.233807 0.223505 0.199764 0.255252 0.208419 0.196830 0.189912 0.216202 0.225784 0.223743 0.293679 0.380173 0.00000 1.33121723e-02 -4.75230483e-01 4.95202417e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0338 -1.2079 1.2587 1.7448 -66.0450 -72.3731 -80.8851 -7.9138 3.0952 -4.5997 7.0561 0.7279 -7.7840 -7.9138 3.0952 -4.5997 -33.9514 -21.3109 -33.1419 -29.3440 -5.5954 -8.3306 -5.3130 -14.3971 -14.3758 13.3495 -2842.3152 -684.6493 -321.4504 63.7110 -62.3120 54.9366 63.9010 -20.8965 108.4811 -607.3525 -589.8095 -161.5733 3.6148 9.8032 25.0655 0 -573.4766142 5.407E-9 1.485E-5 5.2460179,0.5412075,-5.7872254,-5.8837285,2.3011849,-3.4197514 C01 [X(C10H14N2O1)] 0.0133122 -0.4752305 0.4952024 @ -0.000002153 -0.000008942 0.000034273 0.000022314 0.000012848 -0.000010025 -0.000002611 0.000026588 0.000011351 -0.000061166 0.000004911 0.000004247 0.000024062 -0.000004323 -0.000006215 0.000024840 -0.000027149 -0.000012854 -0.000022929 0.000025259 -0.000036853 0.000000554 -0.000003100 -0.000015230 0.000028668 -0.000032689 0.000023793 -0.000005149 -0.000010519 0.000022471 0.000012141 0.000015267 -0.000005294 0.000011762 -0.000000233 -0.000004039 -0.000017713 -0.000011226 0.000002542 0.000005763 0.000008948 0.000000813 0.000014030 0.000017179 0.000004334 0.000003582 -0.000000770 -0.000003315 -0.000002056 0.000003970 -0.000004889 -0.000006419 0.000002117 -0.000008043 -0.000001773 0.000006343 0.000011203 -0.000006449 0.000004722 0.000000734 -0.000001995 0.000007818 0.000002888 -0.000007914 -0.000010346 -0.000016330 -0.000010391 -0.000010952 0.000008702 0.000008009 -0.000003666 0.000000889 0.000002308 0.000003805 -0.000001852 -0.000007354 -0.000010590 0.000002283 -0.000001961 -0.000005269 -0.000005586 164.11979999999994 AuxInfo=1/0/N:5,6,12,13,10,11,4,7,9,8,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:27O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;;s1s2s7;s3s7;s7;s9;s10;s11s12;s4;s2;s5;s5;s5;s6;s6;s6;s10;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000094411 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:5,6,12,13,10,11,4,7,9,8,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:27O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;;s1s2s7;s3s7;s7;s9;s10;s11s12;s4;s2;s5;s5;s5;s6;s6;s6;s10;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16050.inp" -scrdir="/scratch/" chk=000094411-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 000094411 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000091 0.000029 0.018050 0.005404 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.759825e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 769.0292523000 158 368 158 48 48 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:5,6,12,13,10,11,4,7,9,8,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:27O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;;s1s2s7;s3s7;s7;s9;s10;s11s12;s4;s2;s5;s5;s5;s6;s6;s6;s10;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.308821 0.000000 2.631344 4.276226 0.000000 2.805894 1.481189 5.263048 0.000000 4.218470 2.466772 6.598222 1.541693 0.000000 3.364673 2.498115 5.685569 1.547807 2.565503 0.000000 2.443300 2.469938 2.463050 3.858479 4.875735 4.596906 0.000000 1.291310 1.383591 2.903238 2.507366 3.731390 3.287082 1.493733 0.000000 2.913432 3.779431 1.379496 5.043548 6.202668 5.620577 1.446676 2.541557 0.000000 3.727582 2.912265 3.737797 4.388617 5.036234 5.221816 1.424115 2.553051 2.464938 0.000000 4.342829 4.939034 2.437249 6.306602 7.347395 6.888759 2.476244 3.843904 1.432840 2.809258 0.000000 4.918123 4.312572 4.244001 5.790155 6.388404 6.562282 2.479186 3.851279 2.864923 1.405014 2.449069 0.000000 5.154649 5.151175 3.721573 6.615044 7.427039 7.286059 2.854266 4.347669 2.469745 2.433003 1.400826 1.420581 0.000000 2.443521 2.076554 5.050884 1.105047 2.181417 2.162835 4.053570 2.600324 5.059989 4.811542 6.408988 6.203732 6.885443 0.000000 3.224264 1.020152 4.817695 2.152871 2.620523 3.027259 2.638588 2.088910 4.058665 2.557155 4.999354 3.889756 4.936258 2.960449 0.000000 4.402814 2.721389 6.654631 2.197121 1.104559 3.528366 4.850054 3.853457 6.183368 4.894948 7.260248 6.194408 7.267565 2.523540 2.815067 0.000000 4.868655 3.427223 7.388138 2.183722 1.104163 2.801761 5.859934 4.604403 7.128205 6.115856 8.335118 7.479646 8.486314 2.536485 3.685717 1.789986 0.000000 4.842258 2.762691 7.035936 2.200661 1.108170 2.842269 5.089328 4.140844 6.482512 5.007713 7.508305 6.279536 7.425429 3.110099 2.523751 1.795718 1.782699 0.000000 2.862133 2.734162 4.986462 2.186402 3.516341 1.102969 4.321164 3.050348 5.110689 5.174531 6.409656 6.455023 6.979004 2.487213 3.404460 4.361396 3.810284 3.845916 0.000000 4.123791 3.453931 6.558118 2.194117 2.827210 1.105693 5.622438 4.240677 6.611082 6.274206 7.920644 7.633335 8.359327 2.510873 4.000502 3.830595 2.612047 3.209179 1.790694 0.000000 4.098293 2.797756 6.167189 2.201313 2.828975 1.106365 4.825252 3.739533 5.920100 5.213522 7.057798 6.476395 7.293952 3.093482 2.965099 3.850684 3.156924 2.656360 1.796136 1.792119 0.000000 4.056731 2.595048 4.640272 3.974625 4.322448 4.907664 2.188109 2.782110 3.464649 1.097113 3.905530 2.147416 3.416426 4.547873 1.940948 4.137772 5.425294 4.167168 5.091428 5.916113 4.802711 0.000000 5.005931 5.906086 2.659551 7.214596 8.332049 7.721499 3.465830 4.719136 2.181580 3.906306 1.097070 3.444198 2.170318 7.233679 6.040139 8.257641 9.287323 8.536610 7.138401 8.725840 7.934044 5.002464 0.000000 5.873394 4.957026 5.337903 6.398155 6.782401 7.199235 3.467074 4.727714 3.959001 2.175623 3.441340 1.094253 2.190442 6.906152 4.353815 6.532510 7.886482 6.539965 7.211499 8.258821 6.999729 2.471306 4.349493 0.000000 6.229113 6.222604 4.598274 7.693203 8.460163 8.347232 3.950376 5.443687 3.457683 3.428832 2.162998 2.185380 1.096132 7.977852 5.949370 8.272968 9.531394 8.409715 8.033950 9.428244 8.307062 4.320795 2.492743 2.525434 0.000000 3.562303 5.290453 1.016548 6.252854 7.606274 6.605951 3.385551 3.919154 2.087507 4.550364 2.638919 4.828689 4.033295 5.998519 5.814959 7.656873 8.377021 8.048728 5.835991 7.449648 7.086860 5.522097 2.422135 5.906829 4.733789 0.000000 1.804406 3.816709 1.031881 4.576007 5.975017 4.968419 2.612474 2.474146 2.059978 4.021211 3.350680 4.806189 4.525556 4.236009 4.534091 6.085920 6.669020 6.518266 4.246425 5.752687 5.584378 4.751242 3.682302 5.884083 5.480055 1.798953 0.000000 C10H14N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:5,6,12,13,10,11,4,7,9,8,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:27O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;;s1s2s7;s3s7;s7;s9;s10;s11s12;s4;s2;s5;s5;s5;s6;s6;s6;s10;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5794191 0.4420721 0.3646902 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= 5671 NPrTT= 28756 LenC2= 5281 LenP2D= 17897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.47D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -573.181142481577 -573.276051791433 -0.094909309856 -573.328286275148 -0.052234483715 -572.893758202070 0.434528073078 -573.442764526408 -0.549006324338 -573.473534544194 -0.030770017787 -573.476541877718 -0.003007333523 -573.476614159908 -0.000072282190 -573.476636440453 -0.000022280545 -573.476638015963 -0.000001575510 -573.476619020706 0.000018995258 -573.476618940814 0.000000079891 -573.476619189056 -0.000000248242 -573.476619219153 -0.000000030097 -573.476619241929 -0.000000022776 -573.476619242549 -0.000000000620 -573.476619242596 -0.000000000047 -573.476619242604 -0.000000000008 -573.476619243 18 5.705454700835e+02 -2.873768162646e+03 9.607168210198e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913380. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.29D-15 1.19D-09 XBig12= 3.62D+02 1.33D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.29D-15 1.19D-09 XBig12= 9.76D+01 1.63D+00. 81 vectors produced by pass 2 Test12= 6.29D-15 1.19D-09 XBig12= 4.06D-01 6.38D-02. 81 vectors produced by pass 3 Test12= 6.29D-15 1.19D-09 XBig12= 1.25D-04 1.09D-03. 47 vectors produced by pass 4 Test12= 6.29D-15 1.19D-09 XBig12= 1.42D-08 1.08D-05. 4 vectors produced by pass 5 Test12= 6.29D-15 1.19D-09 XBig12= 1.35D-12 9.96D-08. 2 vectors produced by pass 6 Test12= 6.29D-15 1.19D-09 XBig12= 5.48D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 377 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.977 0.865 141.758 -4.093 -3.336 70.318 299.723 1.518 318.305 -13.527 -18.825 106.700 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1111.900S 2017-06-21T08:21:33.000+02:00 -18.72710 -14.01779 -13.99155 -9.99665 -9.95297 -9.93911 -9.91123 -9.91005 -9.90670 -9.89922 -9.89572 -9.89337 -9.88132 -0.93692 -0.83978 -0.83170 -0.75914 -0.71066 -0.67756 -0.65652 -0.62129 -0.57964 -0.55471 -0.53187 -0.53153 -0.47999 -0.46298 -0.44487 -0.42818 -0.40487 -0.39604 -0.38837 -0.37986 -0.37675 -0.35452 -0.34538 -0.34285 -0.33222 -0.32193 -0.31921 -0.30748 -0.30398 -0.29406 -0.27069 -0.22467 -0.21126 -0.20080 -0.17006 -0.06301 -0.01849 0.02009 0.05532 0.08262 0.08930 0.10868 0.11616 0.11978 0.12031 0.12843 0.13995 0.14636 0.15108 0.15565 0.17395 0.18100 0.18500 0.18903 0.19407 0.21155 0.21441 0.21691 0.22399 0.22864 0.26494 0.26713 0.26961 0.27248 0.28085 0.29240 0.29700 0.30436 0.32392 0.33328 0.33685 0.34887 0.35718 0.37081 0.37273 0.37909 0.38482 0.39226 0.39827 0.40882 0.41011 0.42160 0.42510 0.43242 0.44465 0.46867 0.48001 0.48631 0.50674 0.51620 0.53429 0.57189 0.60212 0.61362 0.62001 0.63259 0.65054 0.67205 0.68916 0.71555 0.75115 0.77593 0.80320 0.83713 0.86458 0.89625 0.92474 0.93927 0.94668 0.95649 0.98299 0.99447 1.01285 1.03716 1.04797 1.06637 1.08852 1.11001 1.12205 1.12331 1.13864 1.15231 1.17367 1.19952 1.22752 1.25840 1.30688 1.31453 1.41489 1.47248 1.48747 1.71777 22.28253 22.51013 22.52111 22.57894 22.60396 22.63056 22.63701 22.67505 22.69788 22.78047 31.51229 31.52027 41.57701 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.358055 -0.399710 -0.685702 -0.018144 -0.710858 -0.671586 0.136622 0.221277 0.312168 -0.314036 -0.397193 -0.301840 -0.201579 0.246137 0.295397 0.233806 0.223494 0.199751 0.255260 0.208426 0.196829 0.189929 0.216224 0.225818 0.223721 0.293681 0.380163 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.358055 -0.104313 -0.011858 0.227993 -0.053807 -0.011071 0.136622 0.221277 0.312168 -0.124107 -0.180969 -0.076023 0.022142 0.00000 7.55401947e-02 -6.30421225e-01 2.60978241e-01 1.79976637e+02 8.64648515e-01 1.41758111e+02 -4.09307120e+00 -3.33588986e+00 7.03183206e+01 -14.8947 -6.4509 -2.6894 -0.0003 0.0003 0.0003 20.6230 48.4585 69.2379 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0824 48.4335 69.2033 114.9198 147.2688 211.0041 238.3308 239.7846 246.5781 295.8221 375.0745 396.4195 408.7461 427.5620 452.5346 458.5028 492.8830 508.8644 532.0539 554.9299 655.1385 680.9303 743.1211 755.2833 785.3888 805.4193 840.9539 847.7489 859.7091 919.5698 923.2628 938.8901 954.0483 969.6856 1025.5677 1059.6348 1099.4454 1139.5368 1156.7439 1160.7664 1177.1028 1185.2916 1263.0624 1287.2288 1313.4408 1335.1499 1354.6423 1376.0306 1393.7106 1402.6074 1434.2372 1460.0843 1467.0547 1468.6470 1479.8011 1486.4949 1501.3496 1521.5638 1576.1725 1602.4794 1632.7244 2972.4155 2979.3794 3029.4267 3065.9856 3078.6063 3091.1152 3098.1765 3114.3393 3118.7391 3140.9338 3165.7307 3327.5984 3561.3051 3639.5211 2.9462 4.6663 3.3588 3.8939 4.5823 1.0287 1.9200 4.0039 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