Gaussian 09 GINC-KIMIK2074 CBGUSER 000295963 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:8,7,4,14,12,13,9,10,3,6,5,11,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OO1C3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s3;s4;s6;s6;s1s2s5;s9;s10;s12s13;s4;s4;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15202.inp" -scrdir="/scratch/" chk=000295963.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 000295963 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 11 28 11 4 5 7 8 15 16 6 11 9 10 17 18 19 20 21 22 12 23 13 24 14 25 14 26 27 1.3822 0.9939 1.2089 1.5082 1.3505 1.4911 1.5275 1.1138 1.109 1.4774 1.4813 1.4042 1.4036 1.0998 1.1014 1.1004 1.0962 1.0993 1.0963 1.3963 1.0918 1.3975 1.0884 1.3993 1.0888 1.3985 1.0887 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 11 4 4 5 3 3 3 8 8 15 3 3 6 5 5 9 3 3 3 17 17 18 4 4 4 20 20 21 6 6 12 6 6 13 1 1 2 9 9 14 10 10 14 12 12 13 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 28 5 7 7 8 15 16 15 16 16 6 11 11 9 10 10 17 18 19 18 19 19 20 21 22 21 22 22 12 23 23 13 24 24 2 5 5 14 25 25 14 26 26 13 27 27 112.3188 121.6077 115.7378 122.6527 110.7736 110.3716 110.8322 109.9599 109.9418 104.8048 124.8399 120.8523 114.3074 119.7675 120.2194 120.0125 111.5295 113.0185 110.9726 106.8501 107.2808 106.8728 111.0917 111.5228 111.6936 107.5005 107.6408 107.1701 119.8385 119.424 120.7349 119.764 119.9304 120.3032 118.907 110.8324 130.2576 120.1851 119.8404 119.9743 120.2353 119.8017 119.9625 119.9606 120.009 120.0297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 5 5 5 7 7 7 4 4 7 7 4 4 4 5 5 5 3 3 3 15 15 15 16 16 16 3 3 11 11 3 3 6 6 5 5 10 10 5 5 9 9 6 6 23 23 6 6 24 24 9 9 25 25 10 10 26 26 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 5 8 15 16 8 15 16 6 11 6 11 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 9 10 9 10 1 2 1 2 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 27 2.7859 -177.7837 80.4917 -41.5351 -157.1891 -99.0225 138.9507 23.2967 -179.3923 0.8619 0.088 -179.6579 44.468 164.8774 -75.0839 -135.0406 -14.6312 105.4075 -177.5444 -57.6386 62.2566 -55.277 64.6288 -175.476 59.6186 179.5244 -60.5805 113.7975 -66.5012 -66.442 113.2593 -107.0735 72.2731 73.1554 -107.498 -179.5896 0.9901 0.7085 -178.7118 179.7358 -0.82 -0.5636 178.8806 -0.3307 179.8439 179.0818 -0.7435 0.041 179.8138 -179.4011 0.3717 -0.1913 -179.9036 179.6339 -0.0785 0.3369 -179.9508 -179.4355 0.2768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5955 LenP2D= 20358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.72D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00369 0.00409 0.00736 0.00851 0.01438 0.01781 0.01929 0.01950 0.02044 0.02091 0.02099 0.02107 0.02111 0.02117 0.02121 0.02130 0.02820 0.04490 0.05351 0.05512 0.05717 0.06225 0.07030 0.07491 0.09139 0.12678 0.14665 0.15068 0.15885 0.15990 0.15996 0.16000 0.16001 0.16008 0.16019 0.16057 0.16159 0.16431 0.18886 0.20566 0.22008 0.22062 0.23399 0.24150 0.24554 0.25313 0.25738 0.28283 0.29878 0.31810 0.32168 0.32937 0.33522 0.33627 0.33670 0.33787 0.33982 0.34142 0.34323 0.34559 0.34705 0.34955 0.34984 0.35034 0.35245 0.36634 0.41489 0.41611 0.44849 0.45888 0.45998 0.46432 0.47603 0.48842 0.50886 0.63247 0.88342 RFO step: Lambda=-4.55759359D-07. 1 2 3 0.00205887 0.00000192 0.00000000 0.00000153 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 2.66161 1.88182 2.38395 2.87665 2.61621 2.86644 2.94001 2.08137 2.09401 2.84288 2.81312 2.68233 2.68136 2.09197 2.07913 2.09467 2.08773 2.08345 2.08973 2.66755 2.07103 2.67035 2.07183 2.67367 2.07100 2.67127 2.07106 2.07088 1.88128 2.18065 1.98138 2.12093 1.94918 1.94430 1.88776 1.88573 1.90057 1.89528 2.13144 2.10797 2.04368 2.10614 2.10812 2.06893 1.91188 1.97894 1.92542 1.90260 1.85514 1.88556 1.92224 1.91837 1.94847 1.88812 1.88505 1.90025 2.10784 2.08360 2.09174 2.10891 2.08091 2.09327 2.08945 1.95330 2.24043 2.09818 2.09048 2.09452 2.09665 2.09039 2.09613 2.08581 2.09839 2.09898 -0.00211 3.13907 1.58269 -0.52773 -2.60939 -1.53616 2.63661 0.55495 3.10703 -0.01897 -0.05903 3.09816 0.75347 2.88297 -1.28281 -2.36625 -0.23675 1.88065 3.04959 -1.15494 0.95559 -1.08942 0.98924 3.09977 0.96604 3.04469 -1.12796 2.01679 -1.12432 -1.13985 2.00222 2.91707 -0.22498 -0.20969 2.93145 -3.13078 0.01115 0.01035 -3.13090 3.13594 -0.01998 -0.00518 3.12208 -0.00830 3.13657 3.13295 -0.00536 -0.00206 3.13458 -3.12922 0.00742 0.00088 -3.13590 3.13919 0.00241 0.00426 3.14103 -3.13237 0.00441 0.00023 0.00000 -0.00006 0.00004 0.00015 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00007 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00001 -0.00004 0.00005 0.00015 -0.00007 -0.00005 -0.00002 -0.00004 0.00003 -0.00009 0.00007 0.00002 0.00005 -0.00003 -0.00002 -0.00003 0.00000 0.00004 0.00002 -0.00001 -0.00003 -0.00003 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00007 -0.00008 0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00004 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -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 0.00000 0.00001 0.00000 0.00035 -0.00002 -0.00001 0.00030 0.00032 -0.00004 -0.00011 0.00015 -0.00007 -0.00010 -0.00019 -0.00021 0.00019 0.00007 -0.00001 -0.00002 0.00001 -0.00011 0.00004 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00015 0.00002 -0.00016 0.00015 0.00119 -0.00065 -0.00039 -0.00008 -0.00033 0.00025 -0.00049 0.00020 0.00029 0.00070 -0.00057 -0.00014 -0.00048 0.00012 0.00037 0.00015 -0.00004 -0.00014 -0.00024 0.00024 0.00001 -0.00005 -0.00013 0.00015 0.00012 0.00005 -0.00017 0.00008 -0.00008 -0.00001 -0.00027 -0.00025 0.00052 0.00000 0.00002 -0.00002 -0.00005 -0.00001 0.00006 -0.00001 -0.00001 0.00003 0.00005 0.00078 -0.00133 -0.00160 -0.00127 -0.00121 -0.00148 -0.00115 -0.00070 -0.00044 -0.00083 -0.00057 -0.00112 -0.00118 -0.00100 -0.00100 -0.00107 -0.00088 0.00036 0.00031 0.00067 0.00026 0.00020 0.00056 0.00033 0.00028 0.00064 0.00141 0.00163 0.00116 0.00138 0.00146 0.00227 0.00172 0.00253 0.00048 0.00091 0.00027 0.00070 -0.00028 -0.00054 -0.00007 -0.00033 -0.00022 -0.00020 -0.00065 -0.00063 -0.00019 -0.00035 0.00007 -0.00009 -0.00004 -0.00007 -0.00006 -0.00009 0.00024 0.00027 0.00040 0.00043 0.00035 0.00002 -0.00011 -0.00010 0.00005 -0.00003 -0.00007 -0.00002 0.00005 -0.00003 -0.00015 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00005 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00025 -0.00025 -0.00005 0.00031 -0.00002 0.00004 -0.00013 0.00023 0.00001 -0.00014 0.00006 -0.00015 0.00009 -0.00021 0.00022 -0.00001 0.00009 -0.00003 0.00010 0.00003 -0.00004 -0.00016 -0.00015 0.00014 0.00003 0.00003 0.00001 -0.00006 0.00001 0.00003 -0.00005 -0.00001 0.00002 -0.00001 -0.00011 -0.00006 0.00017 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00011 0.00004 0.00031 0.00000 0.00023 -0.00006 -0.00037 -0.00014 -0.00009 -0.00059 0.00030 -0.00020 -0.00129 -0.00120 -0.00135 -0.00163 -0.00154 -0.00170 0.00024 0.00026 0.00030 0.00043 0.00046 0.00050 0.00040 0.00042 0.00046 0.00018 0.00009 0.00066 0.00057 -0.00068 -0.00051 -0.00115 -0.00099 0.00006 0.00015 0.00015 0.00024 -0.00010 -0.00002 -0.00019 -0.00011 0.00000 0.00010 -0.00009 0.00001 0.00008 0.00008 0.00000 0.00000 -0.00011 0.00003 -0.00022 -0.00007 0.00007 -0.00007 0.00008 -0.00006 0.00069 0.00000 -0.00012 0.00020 0.00038 -0.00007 -0.00018 0.00013 -0.00002 -0.00013 -0.00035 -0.00020 0.00021 0.00005 -0.00002 -0.00002 0.00000 -0.00013 0.00005 0.00000 0.00000 -0.00005 0.00000 -0.00003 -0.00003 0.00002 -0.00002 0.00000 -0.00040 -0.00023 -0.00022 0.00045 0.00117 -0.00061 -0.00052 0.00016 -0.00032 0.00011 -0.00043 0.00005 0.00038 0.00049 -0.00034 -0.00015 -0.00039 0.00009 0.00047 0.00019 -0.00008 -0.00030 -0.00038 0.00038 0.00005 -0.00002 -0.00012 0.00009 0.00014 0.00008 -0.00022 0.00007 -0.00006 -0.00002 -0.00038 -0.00031 0.00069 -0.00001 0.00002 -0.00001 -0.00003 -0.00002 0.00004 -0.00002 -0.00001 0.00003 -0.00006 0.00082 -0.00102 -0.00160 -0.00104 -0.00127 -0.00185 -0.00129 -0.00079 -0.00102 -0.00053 -0.00076 -0.00240 -0.00238 -0.00235 -0.00263 -0.00261 -0.00258 0.00060 0.00057 0.00097 0.00069 0.00066 0.00106 0.00073 0.00070 0.00110 0.00160 0.00172 0.00182 0.00194 0.00078 0.00176 0.00056 0.00154 0.00054 0.00106 0.00042 0.00094 -0.00038 -0.00056 -0.00026 -0.00044 -0.00022 -0.00010 -0.00074 -0.00062 -0.00011 -0.00027 0.00007 -0.00009 -0.00015 -0.00004 -0.00028 -0.00016 0.00032 0.00020 0.00048 0.00037 2.66230 1.88182 2.38384 2.87685 2.61659 2.86637 2.93983 2.08149 2.09399 2.84275 2.81277 2.68214 2.68157 2.09201 2.07912 2.09465 2.08773 2.08332 2.08978 2.66755 2.07103 2.67029 2.07183 2.67365 2.07097 2.67129 2.07105 2.07089 1.88088 2.18042 1.98116 2.12138 1.95035 1.94369 1.88724 1.88588 1.90025 1.89539 2.13101 2.10802 2.04406 2.10663 2.10777 2.06878 1.91149 1.97903 1.92589 1.90279 1.85507 1.88526 1.92186 1.91876 1.94851 1.88809 1.88493 1.90033 2.10797 2.08368 2.09153 2.10899 2.08085 2.09325 2.08907 1.95299 2.24112 2.09817 2.09050 2.09451 2.09663 2.09038 2.09617 2.08579 2.09838 2.09901 -0.00216 3.13990 1.58167 -0.52933 -2.61043 -1.53742 2.63476 0.55366 3.10624 -0.01999 -0.05956 3.09739 0.75107 2.88059 -1.28516 -2.36888 -0.23936 1.87807 3.05019 -1.15437 0.95656 -1.08873 0.98990 3.10083 0.96677 3.04540 -1.12685 2.01839 -1.12260 -1.13803 2.00417 2.91785 -0.22322 -0.20912 2.93299 -3.13023 0.01221 0.01077 -3.12996 3.13557 -0.02054 -0.00544 3.12164 -0.00852 3.13647 3.13221 -0.00598 -0.00217 3.13431 -3.12915 0.00733 0.00072 -3.13594 3.13891 0.00225 0.00457 3.14123 -3.13189 0.00478 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000039 0.006963 0.002059 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.933519e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 11 28 11 4 5 7 8 15 16 6 11 9 10 17 18 19 20 21 22 12 23 13 24 14 25 14 26 27 1.4085 0.9958 1.2615 1.5223 1.3844 1.5169 1.5558 1.1014 1.1081 1.5044 1.4886 1.4194 1.4189 1.107 1.1002 1.1084 1.1048 1.1025 1.1058 1.4116 1.0959 1.4131 1.0964 1.4148 1.0959 1.4136 1.096 1.0959 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 11 4 4 5 3 3 3 8 8 15 3 3 6 5 5 9 3 3 3 17 17 18 4 4 4 20 20 21 6 6 12 6 6 13 1 1 2 9 9 14 10 10 14 12 12 13 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 28 5 7 7 8 15 16 15 16 16 6 11 11 9 10 10 17 18 19 18 19 19 20 21 22 21 22 22 12 23 23 13 24 24 2 5 5 14 25 25 14 26 26 13 27 27 107.7896 124.942 113.5246 121.5203 111.6798 111.4004 108.1608 108.0441 108.8945 108.5914 122.1224 120.7777 117.0942 120.6728 120.7863 118.5409 109.5425 113.3848 110.3183 109.0111 106.2919 108.0344 110.1361 109.9147 111.639 108.1811 108.0054 108.8761 120.7703 119.3817 119.8479 120.8319 119.2275 119.9355 119.7167 111.9159 128.3674 120.217 119.7757 120.007 120.1293 119.7708 120.0993 119.5079 120.2287 120.2627 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 28 28 5 5 5 7 7 7 4 4 7 7 4 4 4 5 5 5 3 3 3 15 15 15 16 16 16 3 3 11 11 3 3 6 6 5 5 10 10 5 5 9 9 6 6 23 23 6 6 24 24 9 9 25 25 10 10 26 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 11 11 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 5 8 15 16 8 15 16 6 11 6 11 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 9 10 9 10 1 2 1 2 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 -0.1207 179.8557 90.6814 -30.2365 -149.507 -88.0154 151.0667 31.7962 178.0195 -1.087 -3.3823 177.5112 43.1709 165.1822 -73.4998 -135.576 -13.5647 107.7533 174.7285 -66.1733 54.7515 -62.419 56.6792 177.6039 55.3498 174.448 -64.6272 115.5538 -64.4189 -65.3085 114.7188 167.1358 -12.8904 -12.0143 167.9596 -179.3802 0.639 0.5931 -179.3876 179.6764 -1.145 -0.2969 178.8817 -0.4756 179.712 179.5051 -0.3073 -0.1182 179.598 -179.2911 0.4251 0.0502 -179.674 179.8622 0.1379 0.2438 179.968 -179.4715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:8,7,4,14,12,13,9,10,3,6,5,11,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OO1C3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s3;s4;s6;s6;s1s2s5;s9;s10;s12s13;s4;s4;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.233243 0.000000 3.316210 3.205674 0.000000 3.690870 3.288434 1.508203 0.000000 2.358226 2.443355 1.350489 2.496694 0.000000 3.022520 3.413465 2.507271 3.891707 1.477446 0.000000 4.618242 4.623520 1.491092 2.539919 2.494021 2.999349 0.000000 3.584050 3.911050 2.498447 1.527527 3.228818 4.567263 3.423746 0.000000 3.026391 4.171692 3.533319 4.829991 2.492931 1.404211 3.969570 5.133504 0.000000 4.299259 4.157768 3.218973 4.632565 2.498043 1.403553 3.305820 5.594583 2.431748 0.000000 1.382247 1.208859 2.463716 2.900683 1.481307 2.485734 3.857656 3.361236 3.121788 3.520063 0.000000 4.303039 5.364047 4.759094 6.139971 3.773720 2.423299 4.930345 6.492427 1.396251 2.801011 4.415213 0.000000 5.272737 5.352653 4.532788 5.987752 3.777550 2.422884 4.417651 6.862753 2.799704 1.397486 4.703905 2.422440 0.000000 5.277578 5.867257 5.166703 6.631865 4.275917 2.798486 5.118311 7.248431 2.423232 2.424257 5.070000 1.399252 1.398495 0.000000 3.602733 2.607197 2.164403 1.113767 2.719272 4.163851 3.387990 2.176084 5.171193 4.837707 2.639025 6.488831 6.228122 6.939424 0.000000 4.796074 4.221073 2.166631 1.109023 3.377757 4.653413 2.612307 2.172290 5.681641 5.177881 3.942581 6.921125 6.517099 7.281429 1.761153 0.000000 5.124774 5.350030 2.153297 2.722010 3.296670 3.893715 1.099845 3.231173 4.654627 4.335637 4.546228 5.624341 5.366652 5.933585 3.757296 2.587162 0.000000 4.763893 5.034771 2.172743 3.488811 2.667340 2.593269 1.101404 4.223484 3.383316 2.772806 4.140836 4.123486 3.643504 4.233450 4.281594 3.697963 1.767775 0.000000 5.392177 4.977132 2.146794 2.938338 3.130537 3.588816 1.100380 4.104045 4.738579 3.507248 4.425768 5.594193 4.604223 5.539046 3.603752 2.691761 1.771868 1.768465 0.000000 4.305786 4.413203 3.457306 2.177193 4.193404 5.589557 4.355477 1.096205 6.175158 6.583851 4.103757 7.548471 7.886337 8.308435 2.494469 2.519041 4.085690 5.236768 4.897411 0.000000 2.688895 3.478572 2.751458 2.184936 3.009106 4.270004 3.886543 1.099310 4.613457 5.468357 2.821832 5.992029 6.671086 6.894108 2.562259 3.097864 3.853345 4.487362 4.691765 1.770567 0.000000 4.191719 4.822298 2.788976 2.184800 3.657152 4.800087 3.272407 1.096333 5.239908 5.816932 4.096637 6.519991 6.992119 7.296346 3.099953 2.534189 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8.311597 3.408397 3.409539 6.126026 2.159780 2.159319 1.088055 8.022880 8.333006 6.871902 5.147701 6.467290 9.378040 7.946458 8.318666 4.316247 4.310044 2.487409 2.486761 0.000000 0.993898 2.348634 4.176365 4.335148 3.245634 3.899270 5.544061 4.138699 3.848867 5.098230 1.985417 5.021915 6.028891 6.000436 4.052100 5.437008 6.039481 5.738811 6.268276 4.671024 3.181278 4.851985 3.247172 5.517545 5.399560 6.994938 6.951702 0.000000 1.1329941 0.4778364 0.4089475 -9.91023 -9.90305 -9.90262 -9.90240 -9.90201 -9.89873 -9.89643 -9.88923 -9.88184 -1.03272 -0.94328 -0.79234 -0.76008 -0.70458 -0.67877 -0.66336 -0.65180 -0.58388 -0.56695 -0.54674 -0.53617 -0.49337 -0.47333 -0.43303 -0.42974 -0.41394 -0.40351 -0.39833 -0.38353 -0.38214 -0.37563 -0.36723 -0.35885 -0.35148 -0.33295 -0.32900 -0.32573 -0.31409 -0.30167 -0.29422 -0.28634 -0.27325 -0.23886 -0.23557 -0.22812 -0.20436 -0.05892 -0.03525 -0.02601 -0.01356 0.04534 0.09139 0.09864 0.10359 0.10964 0.11741 0.13368 0.13565 0.14183 0.14633 0.14965 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61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80207 -18.76396 -10.03388 -9.91952 -9.91431 -9.91023 -9.90305 -9.90262 -9.90240 -9.90201 -9.89873 -9.89643 -9.88923 -9.88184 -1.03272 -0.94328 -0.79234 -0.76008 -0.70458 -0.67877 -0.66336 -0.65180 -0.58388 -0.56695 -0.54674 -0.53617 -0.49337 -0.47333 -0.43303 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0.51963 0.24811 0.47258 0.15238 0.1341 -1.4046 -1.0685 1.7699 -75.6656 -81.8352 -81.0620 1.8406 2.5347 -8.8943 3.8553 -2.3142 -1.5411 1.8406 2.5347 -8.8943 35.2348 28.3073 -9.9121 -7.5350 -2.0919 -8.3531 16.6662 3.9541 -21.8391 7.6769 -2417.9229 -778.7487 -479.4621 -17.5331 -6.2808 -3.9555 17.2968 -4.0238 52.3377 -595.8496 -493.9161 -212.8636 -10.0157 34.8099 -2.4466 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:8,7,4,14,12,13,9,10,3,6,5,11,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OO1C3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s3;s4;s6;s6;s1s2s5;s9;s10;s12s13;s4;s4;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310156 0.000000 3.683223 2.996742 0.000000 4.392918 2.864204 1.522257 0.000000 2.401035 2.477665 1.384441 2.578380 0.000000 2.713879 3.755812 2.528785 3.962171 1.504386 0.000000 4.924761 4.505490 1.516855 2.541927 2.532446 2.978403 0.000000 5.065490 3.245040 2.547064 1.555787 3.430567 4.761383 3.344897 0.000000 3.069204 4.355912 3.590153 4.956660 2.540985 1.419429 3.956646 5.413321 0.000000 3.614248 4.809136 3.229274 4.665370 2.541974 1.418916 3.266068 5.723044 2.439810 0.000000 1.408463 1.261534 2.498382 3.018314 1.488638 2.553270 3.905267 3.674788 3.216017 3.612965 0.000000 4.140496 5.713772 4.819951 6.261049 3.840105 2.461213 4.906272 6.756509 1.411608 2.819772 4.536027 0.000000 4.558128 6.067107 4.560340 6.035598 3.842566 2.462803 4.372578 7.010640 2.821544 1.413087 4.826086 2.443389 0.000000 4.782970 6.453586 5.220539 6.724502 4.354233 2.849864 5.085619 7.461375 2.450454 2.449554 5.207401 1.414847 1.413575 0.000000 4.019766 2.264146 2.180350 1.101411 2.776894 4.249000 3.446895 2.166824 5.276862 4.944351 2.702281 6.611876 6.351108 7.074971 0.000000 5.330102 3.893442 2.143985 1.108103 3.396241 4.630566 2.582597 2.182865 5.732809 5.077843 4.007729 6.949068 6.421975 7.250438 1.794217 0.000000 5.710894 4.965910 2.156327 2.671396 3.325183 3.890750 1.107021 3.017332 4.667028 4.317166 4.570273 5.629894 5.348249 5.930890 3.738568 2.570158 0.000000 4.956159 4.989746 2.199120 3.500368 2.695101 2.555537 1.100229 4.178685 3.329832 2.734460 4.172632 4.062920 3.596159 4.180443 4.336745 3.669753 1.797085 0.000000 5.461688 5.074742 2.167294 2.915698 3.180391 3.572780 1.108450 3.990822 4.726662 3.458052 4.493985 5.562592 4.537385 5.488571 3.699045 2.584659 1.772745 1.787255 0.000000 5.876171 3.820510 3.498764 2.196454 4.413963 5.802902 4.244088 1.104779 6.494349 6.712477 4.486737 7.848968 8.033705 8.538246 2.520455 2.491026 3.826474 5.162652 4.726690 0.000000 4.517346 2.664121 2.847674 2.191923 3.294677 4.603116 3.885143 1.102515 5.042456 5.754689 3.211678 6.422808 6.999248 7.289146 2.478462 3.095444 3.703630 4.535947 4.672893 1.787787 0.000000 5.680898 4.129640 2.785600 2.216349 3.785079 4.894141 3.095816 1.105836 5.428920 5.823705 4.338314 6.677938 7.007097 7.382610 3.100991 2.574049 2.454159 3.832508 3.839320 1.788487 1.796466 0.000000 3.046177 4.042501 3.761464 4.929687 2.745595 2.177686 4.319459 5.093637 1.095942 3.433634 3.099294 2.175695 3.917463 3.441914 5.226894 5.827959 4.847165 3.835919 5.232118 6.152010 4.539774 5.119755 0.000000 3.963268 4.866638 3.126297 4.394592 2.744932 2.175896 3.132682 5.664094 3.433019 1.096366 3.793429 3.916075 2.178319 3.442088 4.610013 4.623542 4.236020 2.885517 2.989381 6.555127 5.854762 5.842433 4.338944 0.000000 4.794485 6.370419 5.697806 7.086501 4.714568 3.450480 5.792132 7.408836 2.174903 3.915686 5.267711 1.095925 3.438069 2.180306 7.446047 7.828182 6.405545 4.928883 6.526437 8.500320 6.974154 7.278536 2.501307 5.011982 0.000000 5.423128 6.924706 5.303894 6.729016 4.716892 3.451670 4.975553 7.817612 3.917458 2.176208 5.705285 3.438911 1.095959 2.180181 7.029096 6.981509 5.962990 4.237520 4.918321 8.801834 7.899128 7.810611 5.013361 2.504390 4.347296 0.000000 5.758243 7.520519 6.293108 7.803768 5.450097 3.945728 6.060575 8.525849 3.443931 3.443793 6.273510 2.182636 2.181854 1.095865 8.166172 8.298794 6.871340 5.100730 6.413642 9.608046 8.350993 8.401251 4.347243 4.348715 2.514643 2.515481 0.000000 0.995819 2.342709 4.428805 4.889924 3.251276 3.703842 5.771260 5.446075 3.950990 4.590260 1.957666 4.980393 5.499922 5.673204 4.344706 5.858864 6.496005 5.883522 6.301427 6.136901 4.791132 6.171986 3.766209 4.881510 5.523114 6.335608 6.602967 0.000000 1.1397788 0.4633228 0.3801151 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5935 LenP2D= 20184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.04D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -614.982717657037 -615.019316118146 -0.036598461109 -615.196227372984 -0.176911254838 -614.417808318305 0.778419054679 -615.219792548550 -0.801984230245 -615.300433740244 -0.080641191694 -615.301886559672 -0.001452819428 -615.301996804918 -0.000110245246 -615.302025918430 -0.000029113512 -615.302027316165 -0.000001397735 -615.302027233646 0.000000082519 -615.302027590874 -0.000000357228 -615.302027647803 -0.000000056929 -615.302027684301 -0.000000036498 -615.302027685327 -0.000000001026 -615.302027685403 -0.000000000076 -615.302027685401 0.000000000002 -615.302027685411 -0.000000000010 -615.302027685 18 6.129466344884e+02 -3.174160031279e+03 1.075995087972e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.27421402e-02 -5.52610710e-01 -4.20378308e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006456556 -0.000096814 -0.031403926 -0.024057642 0.035448614 0.055771314 -0.006977174 -0.004924864 0.010572250 -0.007561341 0.006750710 0.014040251 0.003574235 0.003981823 0.001824405 -0.005961354 -0.000868001 -0.001853476 0.010715782 -0.011009233 -0.003783412 -0.006503359 0.002129107 -0.008035701 -0.002011705 0.004022677 -0.007962371 -0.000558822 -0.001546670 0.005274833 0.010279157 -0.022006635 -0.033824786 0.004893284 0.001853344 -0.008916081 0.005919013 -0.002973129 0.008579906 0.010497543 -0.000739669 -0.000894775 0.001337899 -0.002303678 -0.004110595 0.002526632 -0.001046958 -0.002149149 -0.004761130 -0.002107964 -0.001157493 0.001264153 0.000763041 0.000236148 -0.002120516 -0.001691729 0.004554300 -0.006334140 0.000219324 0.000379539 0.001698889 0.002254135 -0.000856751 0.001182286 -0.005572157 -0.002740294 -0.000982683 -0.000073530 -0.000889808 -0.002786283 -0.000618364 0.003864590 0.002267352 0.000662168 -0.004313734 0.002857553 -0.001229051 0.003904642 0.005403476 -0.000323820 -0.000321223 -0.000257664 0.001047323 0.004211395 0.055771314 0.010568358 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -615.317300613710 -615.317418591061 -0.000117977351 -615.317418484619 0.000000106442 -615.317462569999 -0.000044085381 -615.317461081978 0.000001488021 -615.317462995489 -0.000001913510 -615.317462945838 0.000000049650 -615.317463014639 -0.000000068801 -615.317463015765 -0.000000001126 -615.317463015955 -0.000000000189 -615.317463015959 -0.000000000005 -615.317463016 11 6.121716620543e+02 -3.149664573215e+03 1.064335416239e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799699 -18.755847 -10.029966 -9.937827 -9.923556 -9.917647 -9.906003 -9.905719 -9.905334 -9.904764 -9.904047 -9.897436 -9.896980 -9.883421 -1.005919 -0.922497 -0.783427 -0.753634 -0.699414 -0.673348 -0.658409 -0.647426 -0.581208 -0.559738 -0.543238 -0.534119 -0.476867 -0.468669 -0.431223 -0.419468 -0.408898 -0.403557 -0.392771 -0.385621 -0.376764 -0.371363 -0.366557 -0.352765 -0.347992 -0.330944 -0.325895 -0.319780 -0.312012 -0.301423 -0.293924 -0.291356 -0.264890 -0.242110 -0.224443 -0.221115 -0.209776 -0.082150 -0.040173 -0.035763 0.029095 0.049001 0.088017 0.093186 0.097593 0.106154 0.114183 0.130152 0.131999 0.138206 0.142667 0.146308 0.150456 0.159059 0.169139 0.173642 0.181410 0.185989 0.199634 0.204965 0.210199 0.214023 0.228407 0.243758 0.252874 0.259567 0.266344 0.270559 0.280835 0.289956 0.295921 0.298684 0.314139 0.331666 0.334582 0.347154 0.350504 0.358516 0.365572 0.370430 0.382195 0.392002 0.395782 0.412280 0.414585 0.420710 0.432955 0.438404 0.447566 0.460696 0.464237 0.495250 0.503509 0.508814 0.527655 0.539675 0.550831 0.569831 0.571620 0.613327 0.625006 0.632761 0.638806 0.649044 0.673204 0.693878 0.726609 0.754240 0.763405 0.813644 0.831334 0.844976 0.854350 0.896727 0.916782 0.920391 0.929449 0.951444 0.969182 1.014161 1.033810 1.037966 1.068009 1.074458 1.099815 1.106423 1.141908 1.154350 1.158098 1.172990 1.180084 1.189970 1.239161 1.263766 1.264224 1.347944 1.403571 1.499708 1.607138 1.753001 22.295596 22.461891 22.544149 22.556600 22.580268 22.598127 22.617664 22.663070 22.665168 22.677587 22.751137 22.781005 41.473914 41.561877 29.115917 29.117058 15.956598 15.956579 15.953955 15.954364 15.955953 15.955814 15.956080 15.954696 15.954735 15.955204 15.956991 15.957771 2.495000 2.848289 1.491384 1.493511 1.505813 1.599641 1.459660 1.614626 1.586602 1.559439 1.478411 1.484038 1.458050 1.260457 1.284737 1.279491 1.978830 1.403049 1.221674 1.325182 1.295990 1.198236 1.379785 1.438832 1.123631 1.934573 1.217811 1.078025 1.322970 1.350706 1.203611 1.466862 2.299903 1.517317 1.154013 2.024223 1.549743 1.856397 1.507545 1.388001 2.006951 1.577021 1.080207 1.448856 1.405234 1.047234 1.128935 1.047955 1.174505 1.250852 1.327846 1.036793 1.176412 1.645444 1.260701 1.377260 1.532331 1.305036 1.179469 1.342536 1.641871 1.163030 1.203069 1.200699 1.206245 1.412094 1.215567 1.159464 1.245546 1.954886 1.323172 1.526136 1.575897 1.714751 1.455683 1.612938 1.891282 1.427831 1.814777 1.911321 1.995334 1.713408 1.806868 1.901855 1.818890 2.001824 2.130534 2.377672 2.193878 2.046310 2.017405 1.929572 2.225411 1.664960 1.848884 2.107296 2.333394 2.812228 2.117309 2.136295 3.067120 2.102001 2.259949 2.363636 2.148402 2.283979 2.846806 2.639279 2.372328 3.078026 2.572134 2.607720 2.790351 2.898466 3.014063 2.943394 2.949357 2.847019 2.979666 3.026589 2.922264 3.041450 2.897712 2.684579 2.559985 2.671724 2.657833 2.652155 2.731276 2.664004 2.780309 2.768099 2.709961 2.886012 2.853610 2.770776 2.772604 2.925949 4.871797 5.240021 57.410502 57.406846 57.401124 57.406285 57.406376 57.402134 57.386013 57.390170 57.395421 57.396486 57.396138 57.384255 105.853544 105.840844 6.121716620543D+02 PT2842S 2018-04-18T01:09:49.000+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 28 O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.423512 -0.195818 0.315141 -0.514627 0.070649 0.258729 -0.835986 -0.698610 -0.382399 -0.387735 0.034430 -0.226414 -0.229000 -0.245645 0.242817 0.213244 0.231174 0.255588 0.238434 0.222513 0.246166 0.217323 0.275692 0.249383 0.230272 0.230879 0.232265 0.375044 0.00000 -9.91765 -9.90600 -9.90572 -9.90533 -9.90476 -9.90405 -9.89744 -9.89698 -9.88342 -1.00592 -0.92250 -0.78343 -0.75363 -0.69941 -0.67335 -0.65841 -0.64743 -0.58121 -0.55974 -0.54324 -0.53412 -0.47687 -0.46867 -0.43122 -0.41947 -0.40890 -0.40356 -0.39277 -0.38562 -0.37676 -0.37136 -0.36656 -0.35277 -0.34799 -0.33094 -0.32590 -0.31978 -0.31201 -0.30142 -0.29392 -0.29136 -0.26489 -0.24211 -0.22444 -0.22111 -0.20978 -0.08215 -0.04017 -0.03576 0.02910 0.04900 0.08802 0.09319 0.09759 0.10615 0.11418 0.13015 0.13200 0.13821 0.14267 0.14631 0.15046 0.15906 0.16914 0.17364 0.18141 0.18599 0.19963 0.20496 0.21020 0.21402 0.22841 0.24376 0.25287 0.25957 0.26634 0.27056 0.28084 0.28996 0.29592 0.29868 0.31414 0.33167 0.33458 0.34715 0.35050 0.35852 0.36557 0.37043 0.38219 0.39200 0.39578 0.41228 0.41458 0.42071 0.43296 0.43840 0.44757 0.46070 0.46424 0.49525 0.50351 0.50881 0.52765 0.53968 0.55083 0.56983 0.57162 0.61333 0.62501 0.63276 0.63881 0.64904 0.67320 0.69388 0.72661 0.75424 0.76340 0.81364 0.83133 0.84498 0.85435 0.89673 0.91678 0.92039 0.92945 0.95144 0.96918 1.01416 1.03381 1.03797 1.06801 1.07446 1.09981 1.10642 1.14191 1.15435 1.15810 1.17299 1.18008 1.18997 1.23916 1.26377 1.26422 1.34794 1.40357 1.49971 1.60714 1.75300 22.29560 22.46189 22.54415 22.55660 22.58027 22.59813 22.61766 22.66307 22.66517 22.67759 22.75114 22.78101 41.47391 41.56188 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 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0.24799 0.51618 0.25895 0.51621 0.25822 0.51601 0.25636 0.47488 0.15164 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.417376 -0.265669 0.319940 -0.483068 0.002084 0.340667 -0.815340 -0.689219 -0.371599 -0.383588 0.073084 -0.223469 -0.227355 -0.243546 0.256131 0.197976 0.231256 0.261183 0.236184 0.220838 0.255922 0.202605 0.234830 0.235977 0.224872 0.225571 0.227637 0.373474 0.00000 3.09954994e-01 -6.02882820e-01 1.69531771e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7878 -1.5324 0.4309 1.7761 -82.4523 -79.3720 -78.2547 3.6382 -2.2382 -3.2355 -2.4260 0.6543 1.7717 3.6382 -2.2382 -3.2355 58.6419 43.4225 3.7896 -4.9740 -21.1773 5.7695 15.7585 4.6235 0.3079 -4.3839 -2621.5797 -750.0003 -398.7720 -0.8608 -22.2539 -32.7246 61.7812 -2.4421 61.3176 -672.6520 -506.0254 -221.6068 19.5730 -0.1376 -13.3446 0 -615.317463 9.47E-9 7.261E-5 -1.8036626,0.4864727,1.31719,2.7049271,-1.6640742,-2.405521 C01[X(C12H14O2)] 0.309955 -0.6028828 0.1695318 @ 0.000200906 0.000158876 0.000013570 0.000080130 0.000077061 0.000020902 0.000046189 -0.000134754 0.000057666 -0.000073389 -0.000035705 -0.000098152 0.000077423 0.000288228 0.000035246 -0.000044851 -0.000000605 -0.000108535 -0.000026055 0.000018772 0.000018508 -0.000003514 0.000050062 0.000012727 -0.000016709 -0.000038506 0.000080505 0.000038105 -0.000017153 0.000032825 -0.000282317 -0.000325662 -0.000095418 0.000010002 -0.000002672 -0.000021416 -0.000011626 -0.000004220 0.000010589 -0.000003446 0.000004446 -0.000008071 0.000032181 0.000019054 0.000016946 0.000021574 -0.000022621 -0.000015695 -0.000028403 0.000005220 0.000020736 -0.000005785 -0.000002573 0.000013857 0.000033734 -0.000015229 -0.000004890 0.000005447 0.000002263 0.000013405 -0.000019383 -0.000030392 0.000002496 -0.000013512 -0.000008458 0.000000398 0.000013761 0.000022276 -0.000002885 -0.000002795 0.000007858 -0.000000302 -0.000000811 -0.000006713 0.000006621 -0.000002340 0.000010993 0.000000887 -0.000000016 -0.000007124 -0.000001901 -0.000024499 -0.000012722 -0.000000619 176.12719999999996 AuxInfo=1/0/N:8,7,4,14,12,13,9,10,3,6,5,11,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OO1C3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s3;s4;s6;s6;s1s2s5;s9;s10;s12s13;s4;s4;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000295963 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:8,7,4,14,12,13,9,10,3,6,5,11,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OO1C3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s3;s4;s6;s6;s1s2s5;s9;s10;s12s13;s4;s4;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16060.inp" -scrdir="/scratch/" chk=000295963-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 000295963 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000355 0.000079 0.041302 0.014136 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.579590e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 857.8400274956 168 392 168 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:8,7,4,14,12,13,9,10,3,6,5,11,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OO1C3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s3;s4;s6;s6;s1s2s5;s9;s10;s12s13;s4;s4;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310156 0.000000 3.683223 2.996742 0.000000 4.392918 2.864204 1.522257 0.000000 2.401035 2.477665 1.384441 2.578380 0.000000 2.713878 3.755811 2.528785 3.962171 1.504385 0.000000 4.924761 4.505490 1.516855 2.541927 2.532446 2.978403 0.000000 5.065491 3.245040 2.547064 1.555787 3.430568 4.761383 3.344897 0.000000 3.069205 4.355912 3.590153 4.956660 2.540984 1.419429 3.956646 5.413321 0.000000 3.614247 4.809136 3.229274 4.665370 2.541974 1.418917 3.266068 5.723045 2.439811 0.000000 1.408463 1.261534 2.498382 3.018314 1.488637 2.553270 3.905267 3.674788 3.216017 3.612965 0.000000 4.140495 5.713771 4.819950 6.261049 3.840104 2.461213 4.906272 6.756509 1.411607 2.819773 4.536026 0.000000 4.558127 6.067107 4.560340 6.035598 3.842565 2.462803 4.372578 7.010640 2.821543 1.413087 4.826085 2.443390 0.000000 4.782970 6.453586 5.220539 6.724503 4.354233 2.849864 5.085619 7.461376 2.450455 2.449554 5.207401 1.414848 1.413574 0.000000 4.019767 2.264146 2.180350 1.101411 2.776895 4.249000 3.446895 2.166824 5.276862 4.944351 2.702281 6.611876 6.351108 7.074971 0.000000 5.330102 3.893442 2.143984 1.108103 3.396242 4.630566 2.582596 2.182865 5.732808 5.077842 4.007729 6.949068 6.421974 7.250437 1.794216 0.000000 5.710895 4.965910 2.156327 2.671397 3.325183 3.890750 1.107021 3.017333 4.667028 4.317166 4.570274 5.629894 5.348249 5.930890 3.738568 2.570159 0.000000 4.956159 4.989746 2.199120 3.500368 2.695102 2.555538 1.100229 4.178685 3.329832 2.734461 4.172632 4.062920 3.596158 4.180443 4.336745 3.669753 1.797085 0.000000 5.461688 5.074742 2.167295 2.915699 3.180392 3.572781 1.108450 3.990822 4.726662 3.458053 4.493985 5.562592 4.537385 5.488571 3.699045 2.584658 1.772745 1.787254 0.000000 5.876171 3.820510 3.498764 2.196453 4.413963 5.802902 4.244088 1.104778 6.494348 6.712477 4.486736 7.848967 8.033704 8.538246 2.520455 2.491027 3.826474 5.162651 4.726690 0.000000 4.517346 2.664120 2.847674 2.191923 3.294677 4.603116 3.885144 1.102516 5.042456 5.754689 3.211678 6.422807 6.999248 7.289147 2.478462 3.095444 3.703631 4.535947 4.672893 1.787787 0.000000 5.680899 4.129640 2.785600 2.216349 3.785079 4.894141 3.095816 1.105836 5.428919 5.823706 4.338314 6.677938 7.007097 7.382610 3.100991 2.574050 2.454160 3.832507 3.839320 1.788487 1.796467 0.000000 3.046176 4.042500 3.761464 4.929687 2.745594 2.177686 4.319459 5.093638 1.095942 3.433634 3.099293 2.175695 3.917462 3.441914 5.226894 5.827959 4.847165 3.835920 5.232118 6.152010 4.539774 5.119754 0.000000 3.963267 4.866637 3.126296 4.394592 2.744932 2.175895 3.132681 5.664094 3.433019 1.096365 3.793429 3.916075 2.178319 3.442087 4.610013 4.623541 4.236019 2.885516 2.989381 6.555127 5.854761 5.842432 4.338943 0.000000 4.794484 6.370419 5.697806 7.086501 4.714567 3.450480 5.792132 7.408836 2.174903 3.915686 5.267711 1.095925 3.438069 2.180307 7.446047 7.828181 6.405545 4.928883 6.526437 8.500320 6.974154 7.278536 2.501307 5.011982 0.000000 5.423128 6.924706 5.303894 6.729017 4.716892 3.451670 4.975553 7.817612 3.917458 2.176208 5.705285 3.438912 1.095960 2.180180 7.029096 6.981509 5.962989 4.237520 4.918321 8.801834 7.899128 7.810611 5.013361 2.504390 4.347296 0.000000 5.758243 7.520519 6.293108 7.803768 5.450097 3.945728 6.060575 8.525849 3.443931 3.443792 6.273510 2.182637 2.181854 1.095865 8.166172 8.298793 6.871340 5.100730 6.413642 9.608045 8.350993 8.401251 4.347243 4.348714 2.514644 2.515481 0.000000 0.995819 2.342710 4.428805 4.889924 3.251275 3.703841 5.771260 5.446076 3.950990 4.590260 1.957667 4.980393 5.499922 5.673204 4.344707 5.858864 6.496006 5.883522 6.301427 6.136901 4.791132 6.171986 3.766208 4.881510 5.523114 6.335608 6.602966 0.000000 C12H14O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:8,7,4,14,12,13,9,10,3,6,5,11,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OO1C3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s3;s4;s6;s6;s1s2s5;s9;s10;s12s13;s4;s4;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1397788 0.4633228 0.3801152 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= 6328 NPrTT= 32214 LenC2= 5935 LenP2D= 20184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.04D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -615.006278552479 -615.005540305460 0.000738247019 -615.182096841291 -0.176556535831 -614.549027854248 0.633068987043 -615.262641282640 -0.713613428392 -615.315201277735 -0.052559995095 -615.317178714471 -0.001977436736 -615.317336825523 -0.000158111051 -615.317367641383 -0.000030815861 -615.317370189125 -0.000002547742 -615.317433611692 -0.000063422567 -615.317433502656 0.000000109037 -615.317433797750 -0.000000295094 -615.317433853401 -0.000000055651 -615.317433886475 -0.000000033074 -615.317433887342 -0.000000000867 -615.317433887391 -0.000000000048 -615.317433887397 -0.000000000007 -615.317433887 18 6.121717822928e+02 -3.149664718851e+03 1.064335475175e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191895. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.86D-15 1.15D-09 XBig12= 3.08D+02 9.05D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.86D-15 1.15D-09 XBig12= 1.10D+02 2.71D+00. 84 vectors produced by pass 2 Test12= 6.86D-15 1.15D-09 XBig12= 3.36D-01 6.48D-02. 84 vectors produced by pass 3 Test12= 6.86D-15 1.15D-09 XBig12= 1.25D-04 8.15D-04. 50 vectors produced by pass 4 Test12= 6.86D-15 1.15D-09 XBig12= 1.38D-08 1.07D-05. 5 vectors produced by pass 5 Test12= 6.86D-15 1.15D-09 XBig12= 1.20D-12 1.11D-07. 2 vectors produced by pass 6 Test12= 6.86D-15 1.15D-09 XBig12= 4.61D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 393 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.182 -4.626 125.924 -0.940 11.919 103.358 315.801 -9.398 234.749 -3.881 38.991 196.227 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1274.500S 2018-04-18T01:15:15.000+02:00 -18.79970 -18.75584 -10.02997 -9.93783 -9.92356 -9.91764 -9.90600 -9.90571 -9.90533 -9.90476 -9.90404 -9.89744 -9.89698 -9.88342 -1.00592 -0.92250 -0.78342 -0.75363 -0.69941 -0.67335 -0.65841 -0.64743 -0.58121 -0.55974 -0.54323 -0.53412 -0.47686 -0.46866 -0.43122 -0.41947 -0.40890 -0.40356 -0.39277 -0.38562 -0.37677 -0.37136 -0.36656 -0.35277 -0.34799 -0.33094 -0.32589 -0.31978 -0.31201 -0.30142 -0.29393 -0.29136 -0.26489 -0.24211 -0.22444 -0.22112 -0.20977 -0.08215 -0.04017 -0.03576 0.02909 0.04900 0.08801 0.09319 0.09759 0.10616 0.11418 0.13015 0.13200 0.13821 0.14267 0.14631 0.15046 0.15906 0.16914 0.17364 0.18140 0.18599 0.19963 0.20496 0.21019 0.21402 0.22840 0.24376 0.25288 0.25956 0.26633 0.27055 0.28084 0.28995 0.29591 0.29867 0.31413 0.33166 0.33459 0.34716 0.35051 0.35852 0.36557 0.37043 0.38219 0.39201 0.39579 0.41228 0.41459 0.42072 0.43297 0.43840 0.44757 0.46070 0.46425 0.49526 0.50353 0.50884 0.52766 0.53968 0.55082 0.56982 0.57161 0.61333 0.62501 0.63279 0.63882 0.64906 0.67320 0.69387 0.72661 0.75425 0.76341 0.81364 0.83133 0.84498 0.85434 0.89673 0.91678 0.92039 0.92945 0.95144 0.96918 1.01418 1.03379 1.03795 1.06799 1.07445 1.09981 1.10642 1.14191 1.15434 1.15809 1.17298 1.18007 1.18997 1.23917 1.26378 1.26423 1.34794 1.40357 1.49972 1.60713 1.75300 22.29560 22.46189 22.54415 22.55661 22.58027 22.59813 22.61766 22.66307 22.66517 22.67760 22.75113 22.78101 41.47391 41.56188 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.417358 -0.265669 0.319869 -0.482904 0.001917 0.340708 -0.815254 -0.689262 -0.371504 -0.383577 0.073102 -0.223463 -0.227350 -0.243555 0.256113 0.197934 0.231242 0.261166 0.236170 0.220838 0.255919 0.202616 0.234814 0.235954 0.224867 0.225551 0.227635 0.373481 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C C C C C C C C C -0.043877 -0.265669 0.319869 -0.028857 0.001917 0.340708 -0.086677 -0.009887 -0.136690 -0.147623 0.073102 0.001404 -0.001799 -0.015920 0.00000 -2.94404123e-01 -6.33792856e-01 2.68693613e-03 1.80181985e+02 -4.62593992e+00 1.25923609e+02 -9.39691188e-01 1.19187076e+01 1.03357609e+02 -9.2057 -1.9741 -0.0008 -0.0006 -0.0003 1.6976 28.8643 46.8055 64.9469 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.4709 46.8019 64.8799 82.2896 111.2080 149.7693 166.7251 204.1625 214.0359 230.2126 277.7178 349.4333 376.8557 382.9155 403.0989 443.6920 466.4986 543.8090 566.6490 611.7688 620.5060 631.2669 678.4194 703.7508 750.9331 771.7732 790.6179 850.6788 853.1138 920.3884 950.2391 972.3126 974.9586 989.5503 993.6292 1004.4053 1007.9336 1029.7856 1056.4410 1072.8953 1078.7506 1127.2805 1171.6058 1188.7606 1217.7464 1235.7688 1292.5649 1303.3041 1306.8862 1321.0302 1371.1705 1378.7259 1390.9423 1430.6416 1451.8378 1462.4659 1466.1249 1473.9732 1481.8795 1487.2632 1584.5233 1597.2752 1612.3999 1626.7976 2969.7527 2984.8919 2988.2785 3040.1796 3070.5980 3087.8698 3104.3935 3112.1232 3120.3505 3125.4914 3137.9256 3147.5150 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9.5678 11.6601 5.4054 5.4695 5.5661 5.9608 6.0949 6.1627 6.2521 6.2612 6.2218 6.2590 6.3368 6.4014 6.4951 7.7361 0.5454 0.9706 0.2103 0.6690 0.2115 1.9572 0.3372 0.0595 0.0887 0.4772 0.0326 1.4673 4.9889 5.3314 0.4953 8.7995 2.1364 14.5697 15.4742 18.4163 44.7846 84.1254 16.4255 55.5530 7.4019 30.3860 7.4476 15.4463 0.6199 0.9873 35.5373 52.2318 1.2754 0.9906 0.6518 6.3771 28.7701 18.3839 189.7134 6.7740 9.1417 86.4747 0.0133 0.3355 6.3236 1.2881 21.2637 14.8973 17.9960 29.0288 0.4327 21.2460 21.2056 7.0177 12.1826 10.5620 15.3420 10.7371 16.0289 14.9240 2.0651 164.5605 14.1599 135.6466 13.9203 37.1906 48.6332 15.3253 16.2590 29.1735 24.4642 16.6117 2.6463 0.0019 18.0781 42.0262 22.5336 36.6332 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.01 -0.03 -0.02 0.01 0.22 0.00 0.01 -0.04 -0.01 0.04 -0.08 -0.01 0.00 0.01 -0.01 0.00 0.01 0.03 0.00 -0.07 0.05 -0.09 -0.10 -0.05 0.18 -0.09 0.02 -0.18 0.10 -0.01 0.01 0.08 -0.05 0.18 -0.10 0.02 -0.18 0.09 -0.01 0.00 -0.01 -0.03 0.09 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