Gaussian 09 GINC-KIMIK2025 CBGUSER 000087085 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:8,12,10,9,7,6,5,4,11,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:24OO1C3C3CC3C3CC3C3C3CHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s6;s7s9;s1s2;s11;s5;s5;s6;s7;s8;s8;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25844.inp" -scrdir="/scratch/" chk=000087085.chk nprocshared=4 mem=7GB #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 000087085 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 11 12 12 12 5 11 11 4 5 6 7 8 13 14 9 15 10 16 17 18 19 10 20 21 12 22 23 24 1.4237 1.3667 1.2235 1.3947 1.4935 1.3949 1.395 1.4935 1.0986 1.0963 1.3948 1.0868 1.395 1.0867 1.095 1.0948 1.0958 1.3948 1.0862 1.086 1.4987 1.0928 1.0929 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 5 3 3 7 1 1 1 3 3 13 3 3 9 4 4 10 4 4 4 17 17 18 6 6 10 7 7 9 1 1 2 11 11 11 22 22 23 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 11 5 6 6 7 8 8 3 13 14 13 14 14 9 15 15 10 16 16 17 18 19 18 19 19 10 20 20 9 21 21 2 12 12 22 23 24 23 24 24 115.7293 120.9678 120.0019 119.0303 120.0029 120.9678 119.0293 111.8102 108.65 109.9727 109.0346 111.3381 105.8187 120.0004 120.8167 119.1827 119.9934 120.9581 119.0485 111.0342 110.5251 111.5379 109.623 106.6467 107.329 120.0025 120.0099 119.9876 119.9989 120.0048 119.9963 126.1309 109.811 124.058 109.8093 109.8086 109.3742 110.6453 108.5821 108.5888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 5 5 5 5 6 6 4 4 4 6 6 6 4 4 5 5 3 3 8 8 3 3 3 7 7 7 3 3 15 15 4 4 16 16 6 6 20 20 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 5 5 5 11 11 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 3 13 14 2 12 7 8 7 8 1 13 14 1 13 14 9 15 9 15 10 16 10 16 17 18 19 17 18 19 10 20 10 20 9 21 9 21 7 21 7 21 22 23 24 22 23 24 -179.9975 59.617 -55.7727 -0.0028 179.9734 -179.9951 -0.0148 0.0055 179.9858 89.9977 -149.8417 -33.4594 -90.0029 30.1577 146.54 0.0018 -179.8311 -179.9976 0.1695 -0.005 -179.9357 -179.9857 0.0836 -52.62 69.2615 -171.4186 127.3605 -110.758 8.5619 -0.0095 -179.9616 179.8261 -0.1259 -0.0027 -179.9938 179.9293 -0.0618 0.01 -179.9989 179.962 -0.0469 60.9105 -60.9646 179.9691 -119.1127 119.0121 -0.0541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4374 LenP2D= 15151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.21D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00143 0.00449 0.00540 0.01625 0.01751 0.02134 0.02155 0.02156 0.02158 0.02168 0.02249 0.02276 0.02454 0.04301 0.05543 0.06786 0.06951 0.07095 0.07221 0.07481 0.11051 0.14040 0.15226 0.15669 0.15932 0.15997 0.16007 0.16016 0.16097 0.16161 0.16277 0.16683 0.19989 0.21126 0.21995 0.22381 0.23737 0.24389 0.24911 0.26578 0.29785 0.31615 0.32977 0.33478 0.33914 0.34124 0.34235 0.34240 0.34333 0.34465 0.34589 0.34774 0.35186 0.35226 0.35270 0.35626 0.36941 0.42256 0.43690 0.44951 0.46492 0.46828 0.48860 0.50260 0.83348 RFO step: Lambda=-2.91961236D-09. 1 2 3 0.00400554 0.00002377 0.00000000 0.00002310 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.84793 2.64697 2.36720 2.70050 2.85390 2.67771 2.67805 2.86963 2.08434 2.08845 2.66758 2.07335 2.67064 2.07264 2.09210 2.08766 2.08492 2.66877 2.06992 2.07085 2.86085 2.08876 2.08143 2.07890 2.04635 2.11944 2.08874 2.07475 2.06619 2.12592 2.09090 1.91905 1.83990 1.87345 1.93911 1.97705 1.90915 2.11658 2.07880 2.08781 2.12267 2.07444 2.08606 1.93374 1.96512 1.93774 1.85905 1.87765 1.88656 2.08183 2.09890 2.10245 2.09035 2.09408 2.09876 2.16043 1.92184 2.20081 1.90844 1.93492 1.91457 1.87865 1.89456 1.93182 -2.28936 1.90236 -0.13166 0.02726 -3.09956 3.11305 -0.04932 -0.00425 3.11657 1.24056 -3.01257 -0.85541 -1.92514 0.10492 2.26208 0.00494 -3.13695 -3.11297 0.02831 0.00160 -3.13700 -3.11965 0.02493 -1.34070 0.73919 2.85717 1.77983 -2.42346 -0.30549 -0.00282 3.13839 3.13908 -0.00290 0.00050 -3.13866 3.13907 -0.00008 0.00008 3.13923 -3.14112 -0.00198 1.41377 -0.65482 -2.79361 -1.71263 2.50197 0.36318 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00009 -0.00015 0.00007 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00003 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00015 -0.00014 -0.00040 0.00042 -0.00002 0.00035 -0.00078 0.00040 -0.00042 -0.00042 -0.00041 0.00039 0.00094 -0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00004 0.00000 0.00002 0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00013 -0.00015 -0.00014 -0.00014 -0.00016 -0.00016 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.01298 0.01254 0.01177 0.01355 0.01311 0.01234 0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00004 -0.00005 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00006 0.00004 0.00004 0.00008 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00012 0.00011 0.00010 0.00013 0.00011 0.00010 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00010 -0.00016 0.00007 -0.00005 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00016 -0.00014 -0.00042 0.00043 -0.00001 0.00036 -0.00080 0.00040 -0.00045 -0.00046 -0.00046 0.00037 0.00093 -0.00001 -0.00002 -0.00002 -0.00003 0.00004 0.00006 0.00006 0.00005 0.00008 0.00008 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00003 0.00002 -0.00015 -0.00016 -0.00016 -0.00016 -0.00017 -0.00017 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.01310 0.01266 0.01187 0.01367 0.01323 0.01244 2.84794 2.64696 2.36723 2.70049 2.85389 2.67772 2.67806 2.86963 2.08434 2.08845 2.66758 2.07335 2.67063 2.07264 2.09210 2.08767 2.08492 2.66878 2.06992 2.07085 2.86084 2.08886 2.08127 2.07897 2.04630 2.11943 2.08875 2.07476 2.06618 2.12592 2.09090 1.91901 1.83993 1.87345 1.93913 1.97706 1.90913 2.11658 2.07880 2.08781 2.12267 2.07444 2.08607 1.93373 1.96512 1.93774 1.85904 1.87767 1.88656 2.08183 2.09891 2.10245 2.09035 2.09408 2.09875 2.16041 1.92199 2.20067 1.90803 1.93535 1.91456 1.87901 1.89376 1.93222 -2.28980 1.90190 -0.13212 0.02764 -3.09863 3.11304 -0.04934 -0.00427 3.11654 1.24060 -3.01251 -0.85534 -1.92509 0.10499 2.26215 0.00496 -3.13694 -3.11297 0.02831 0.00161 -3.13700 -3.11962 0.02495 -1.34085 0.73903 2.85701 1.77967 -2.42363 -0.30566 -0.00282 3.13838 3.13908 -0.00290 0.00049 -3.13866 3.13908 -0.00007 0.00008 3.13923 -3.14112 -0.00198 1.42687 -0.64216 -2.78173 -1.69896 2.51520 0.37562 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.025000 0.004005 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -6.460498e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 11 12 12 12 5 11 11 4 5 6 7 8 13 14 9 15 10 16 17 18 19 10 20 21 12 22 23 24 1.5071 1.4007 1.2527 1.429 1.5102 1.417 1.4172 1.5185 1.103 1.1052 1.4116 1.0972 1.4132 1.0968 1.1071 1.1047 1.1033 1.4123 1.0954 1.0958 1.5139 1.1053 1.1014 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 5 3 3 7 1 1 1 3 3 13 3 3 9 4 4 10 4 4 4 17 17 18 6 6 10 7 7 9 1 1 2 11 11 11 22 22 23 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 11 5 6 6 7 8 8 3 13 14 13 14 14 9 15 15 10 16 16 17 18 19 18 19 19 10 20 20 9 21 21 2 12 12 22 23 24 23 24 24 117.2472 121.4351 119.6761 118.8745 118.3837 121.8062 119.7995 109.9533 105.4186 107.3405 111.1027 113.2767 109.3861 121.271 119.1064 119.6226 121.6202 118.8568 119.5227 110.7952 112.593 111.0245 106.5154 107.5814 108.0919 119.2802 120.2582 120.4616 119.7682 119.9817 120.25 123.7836 110.1132 126.0972 109.3458 110.8628 109.6969 107.6387 108.5503 110.6849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 5 5 5 5 6 6 4 4 4 6 6 6 4 4 5 5 3 3 8 8 3 3 3 7 7 7 3 3 15 15 4 4 16 16 6 6 20 20 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 5 5 5 11 11 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 3 13 14 2 12 7 8 7 8 1 13 14 1 13 14 9 15 9 15 10 16 10 16 17 18 19 17 18 19 10 20 10 20 9 21 9 21 7 21 7 21 22 23 24 22 23 -131.1704 108.9974 -7.5434 1.5621 -177.5916 178.3644 -2.8259 -0.2434 178.5663 71.0787 -172.6074 -49.0111 -110.3026 6.0113 129.6075 0.2833 -179.7342 -178.3602 1.6223 0.0914 -179.737 -178.7429 1.4287 -76.8165 42.3525 163.7036 101.9767 -138.8542 -17.5032 -0.1615 179.8163 179.8561 -0.1661 0.0284 -179.8318 179.8557 -0.0045 0.0046 179.8644 -179.9732 -0.1133 81.0031 -37.5183 -160.0619 -98.1264 143.3522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:8,12,10,9,7,6,5,4,11,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:24OO1C3C3CC3C3CC3C3C3CHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s6;s7s9;s1s2;s11;s5;s5;s6;s7;s8;s8;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310153 0.000000 2.416095 4.200612 0.000000 3.268861 5.057673 1.394704 0.000000 1.423695 2.722139 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0.16688 -0.19772 0.48181 0.24150 -0.12088 -0.06860 0.03883 0.01516 0.00704 0.01272 -0.00097 0.00002 -0.00679 0.00823 -0.00008 -0.00024 0.00050 0.00054 0.00310 0.00275 -0.00024 0.00047 0.00032 -0.00022 0.00025 0.00034 0.00017 0.00001 0.00009 0.00015 0.00355 0.00004 -0.00940 -0.01394 -0.00213 0.00001 0.00084 0.00493 0.00917 0.00960 0.01230 -0.02141 -0.01984 -0.00650 -0.00175 -0.02564 -0.00056 0.00033 -0.00196 0.02345 -0.00028 -0.01755 0.04060 0.19232 -0.02624 0.00536 0.00463 -0.05691 -0.01122 -0.01772 0.00013 -0.01592 0.00655 0.01558 -0.06116 -0.02209 0.01393 -0.44060 0.16113 -0.32157 -0.41666 0.41721 -0.09544 0.37397 0.21514 -0.18630 0.06038 -0.41471 0.59153 1.35489 1.14795 -0.76809 -0.01109 -0.03630 0.09069 0.13274 -0.33166 0.14855 0.10565 -0.51251 -0.62025 -0.20875 -0.51164 -0.13151 -0.35218 0.01373 0.31379 -0.19787 -0.29274 -0.15084 -0.05878 0.13152 -0.22962 -0.30853 0.06643 0.09768 0.08343 -0.06172 0.00960 -0.00849 -0.25193 -0.19497 -0.13958 -0.11949 0.16700 0.09454 -0.64896 -0.10122 0.04078 -0.39674 0.20980 -0.20944 0.02730 -0.13647 0.17080 -0.21419 -0.41246 -1.21469 0.69977 0.35450 -0.48038 -0.42443 -0.52805 0.32751 0.16704 -0.19495 0.33146 -0.41703 -0.48841 2.08240 0.24919 0.17378 0.10264 -0.06515 -0.12991 0.13925 -0.44652 -0.24173 0.04260 0.07957 -0.26228 0.05481 -0.02671 -0.06911 0.00181 0.00102 0.09024 -0.10145 -0.00851 -0.00378 -0.00402 -0.00073 -0.01323 -0.03614 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13233 0.85932 0.95149 0.86576 1.01743 1.26083 1.17706 0.14576 0.45499 0.34633 1.13249 0.85920 0.97550 0.84308 1.26429 1.00918 1.12357 0.40570 0.37489 0.24152 1.17429 0.81386 0.75317 0.38091 0.89502 0.93028 0.80598 -0.13576 -0.15124 0.17461 1.17436 0.81386 0.75932 0.37234 0.91903 0.91340 0.77257 -0.08709 -0.12073 0.17894 1.17424 0.81411 0.73849 0.69917 0.85238 0.99581 0.80761 0.05631 0.23845 0.09361 1.17437 0.81399 0.75591 0.52427 0.92185 0.93666 0.77235 0.10653 0.15052 0.23760 1.17436 0.81401 0.75416 0.52033 0.91615 0.93605 0.78274 0.10832 0.17951 0.24171 1.17414 0.81426 0.72397 0.72528 0.93643 0.89142 0.93067 0.24178 0.17155 0.23410 1.17437 0.81413 0.75473 0.50927 0.91395 0.93853 0.77715 0.02885 0.12010 0.21953 1.17439 0.81411 0.75755 0.50942 0.93226 0.92221 0.76788 0.15844 -0.03471 0.22822 1.17458 0.81407 0.81231 0.18963 0.81973 0.73147 0.91863 0.06680 0.14990 0.05098 1.17413 0.81430 0.72883 0.70032 0.92871 0.94146 0.89417 0.19483 0.21300 0.16893 0.51709 0.24472 0.51763 0.24109 0.52069 0.23650 0.52103 0.23722 0.51270 0.24451 0.51302 0.24933 0.51493 0.25209 0.52059 0.24607 0.52078 0.24541 0.50784 0.24510 0.50800 0.24715 0.50849 0.24795 -1.5003 -0.2104 -1.3877 2.0545 -71.3887 -63.9405 -74.5063 1.1258 -6.9904 0.9905 -1.4435 6.0047 -4.5612 1.1258 -6.9904 0.9905 -44.1999 11.2446 3.1002 -8.4576 7.7095 -46.6536 0.1340 0.1289 1.6707 -0.8382 -2531.5512 -564.3315 -271.3519 -0.4303 -81.3430 -6.2515 5.3130 2.6994 -2.0463 -494.5431 -515.2815 -141.5985 1.8885 8.3709 2.4718 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:8,12,10,9,7,6,5,4,11,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:24OO1C3C3CC3C3CC3C3C3CHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s6;s7s9;s1s2;s11;s5;s5;s6;s7;s8;s8;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341479 0.000000 2.470904 4.005479 0.000000 3.169390 4.290278 1.429043 0.000000 1.507061 2.803390 1.510216 2.563985 0.000000 3.479017 5.266880 1.416985 2.460708 2.520980 0.000000 4.457744 5.697749 2.444577 1.417162 3.844590 2.804318 0.000000 3.234207 3.584523 2.575963 1.518542 3.017684 3.866270 2.540331 0.000000 4.693804 6.467923 2.465186 2.857477 3.831881 1.411625 2.444087 4.375526 0.000000 5.090476 6.646310 2.837947 2.470966 4.347301 2.436632 1.413241 3.852247 1.412253 0.000000 1.400714 1.252668 3.603988 3.998164 2.483174 4.775025 5.362873 3.516068 5.969514 6.212838 0.000000 2.390038 2.468932 4.752676 5.051483 3.800107 5.815347 6.299108 4.507213 6.930052 7.137035 1.513897 0.000000 2.090860 3.414323 2.167209 3.474263 1.102983 2.602927 4.608486 4.104077 4.011771 4.832325 3.082984 4.290682 0.000000 2.117886 2.278554 2.195732 2.853357 1.105159 3.331615 4.198782 2.893242 4.547733 4.892847 2.489615 3.983756 1.801994 0.000000 3.648011 5.488281 2.173502 3.450648 2.704731 1.097168 3.901477 4.746328 2.174293 3.430880 4.969901 5.978629 2.318612 3.577493 0.000000 5.216636 6.214686 3.437127 2.170629 4.729634 3.901110 1.096796 2.724817 3.435406 2.174358 5.950022 6.803848 5.584457 4.947464 4.998272 0.000000 2.922859 3.377183 3.012257 2.173785 3.240813 4.296708 3.155079 1.107090 4.871436 4.406487 3.053971 3.732002 4.322545 3.279068 5.102662 3.305811 0.000000 3.138847 2.855030 2.820206 2.194411 2.780179 4.193940 3.383738 1.104744 4.925686 4.597788 3.143069 4.342357 3.834296 2.268100 4.923720 3.652881 1.772419 0.000000 4.328532 4.476521 3.471617 2.173792 4.075935 4.625947 2.648501 1.103291 4.870094 4.055488 4.517841 5.416489 5.144523 3.866834 5.593425 2.383248 1.783478 1.787378 0.000000 5.560987 7.423244 3.455274 3.952818 4.700111 2.179624 3.440578 5.470858 1.095353 2.182363 6.889155 7.806750 4.682516 5.457687 2.505897 4.344565 5.945177 6.003103 5.944716 0.000000 6.154047 7.701130 3.933751 3.458192 5.443086 3.433764 2.178523 4.718489 2.180510 1.095845 7.264911 8.134987 5.906498 5.967785 4.341463 2.501333 5.260234 5.521089 4.730848 2.519614 0.000000 2.822479 3.043833 5.287542 5.817178 4.196670 6.189108 7.068860 5.447637 7.382365 7.767394 2.149948 1.105324 4.418910 4.463575 6.160901 7.671693 4.738425 5.237144 6.413691 8.166945 8.783288 0.000000 2.518642 3.278280 4.644242 4.828734 4.001090 5.618917 5.924360 4.393210 6.588599 6.719285 2.166272 1.101443 4.556522 4.392930 5.866431 6.387301 3.478173 4.502401 5.254774 7.443999 7.651994 1.781215 0.000000 3.311140 2.648748 5.551923 5.663579 4.604924 6.720739 6.911351 4.851046 7.801758 7.882388 2.150529 1.100106 5.177793 4.577962 6.954230 7.287666 4.036952 4.598273 5.627184 8.729036 8.859737 1.790438 1.810918 0.000000 2.0483046 0.5082251 0.4575418 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= 141 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4389 LenP2D= 15250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.47D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -537.743297630884 -537.750577833144 -0.007280202260 -537.908230557497 -0.157652724353 -537.465311555803 0.442919001694 -537.972299668661 -0.506988112858 -538.010030349568 -0.037730680907 -538.011258660910 -0.001228311342 -538.011289696487 -0.000031035577 -538.011293552309 -0.000003855821 -538.011293581008 -0.000000028700 -538.011293659554 -0.000000078546 -538.011293694992 -0.000000035438 -538.011293755395 -0.000000060402 -538.011293758594 -0.000000003200 -538.011293759089 -0.000000000495 -538.011293759110 -0.000000000021 -538.011293759101 0.000000000009 -538.011293759 17 5.361884986370e+02 -2.589277354861e+03 8.478350926650e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.90276822e-01 -8.27676028e-02 -5.45954030e-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 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.002207094 0.000236900 -0.027191366 0.007628171 -0.005007323 0.043694694 0.013971998 0.006864380 -0.000346913 -0.002493319 -0.017235698 -0.004019939 -0.018427173 0.002056955 0.036336882 -0.001918313 0.008952130 0.000788190 -0.009317990 -0.000198779 -0.002218955 0.001436490 -0.008552271 -0.003317112 -0.005580976 0.012577841 -0.000517966 -0.011510601 0.001204146 -0.002999712 0.014116393 0.003381406 -0.035779524 0.007919206 0.000058010 -0.001007834 0.002653080 0.004164605 0.004018400 0.002876752 -0.005549714 0.001957591 0.004985469 0.004258654 0.001945426 -0.001150306 -0.006379929 -0.001129741 0.007502458 -0.001617154 -0.000116928 0.004994397 -0.004171353 0.005910291 -0.003912973 -0.003078822 -0.001113300 -0.003015179 0.005848600 -0.000214943 -0.006623836 0.000694405 -0.001826338 -0.002945274 0.003434933 -0.006932104 -0.003063396 -0.001672481 -0.007479759 0.004082015 -0.000269442 0.001560960 0.043694694 0.010338079 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -538.023594162448 -538.023679090496 -0.000084928048 -538.023732042882 -0.000052952386 -538.023725556898 0.000006485984 -538.023732587046 -0.000007030148 -538.023732806672 -0.000000219626 -538.023732838218 -0.000000031546 -538.023732838710 -0.000000000492 -538.023732838747 -0.000000000037 -538.023732838753 -0.000000000006 -538.023732839 10 5.353449959242e+02 -2.586405590140e+03 8.470286564313e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 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 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 -18.803770 -18.761010 -10.030779 -9.955366 -9.919771 -9.916749 -9.908923 -9.908715 -9.908670 -9.906825 -9.904784 -9.890755 -1.003438 -0.928104 -0.783984 -0.714924 -0.698911 -0.681485 -0.633785 -0.610851 -0.544602 -0.529874 -0.501755 -0.456488 -0.445476 -0.432127 -0.417453 -0.405381 -0.399237 -0.376087 -0.373496 -0.368688 -0.363078 -0.357455 -0.341863 -0.330523 -0.317948 -0.305085 -0.300561 -0.294588 -0.256672 -0.235039 -0.223876 -0.216117 -0.048768 -0.045374 -0.035853 0.055105 0.082434 0.097357 0.099735 0.111185 0.118750 0.127545 0.131950 0.139578 0.142320 0.152015 0.154968 0.159877 0.165289 0.173975 0.184789 0.193706 0.209515 0.225802 0.238237 0.245895 0.254458 0.260837 0.264278 0.271021 0.287357 0.299067 0.307611 0.320366 0.335279 0.353936 0.360278 0.363141 0.367567 0.373966 0.379946 0.388422 0.400287 0.406438 0.417927 0.428265 0.431131 0.451973 0.471262 0.480554 0.509856 0.515954 0.530165 0.548559 0.589816 0.617213 0.622076 0.639063 0.644685 0.698982 0.705499 0.715730 0.766035 0.782451 0.821597 0.842917 0.864840 0.892162 0.917510 0.926935 0.953416 0.965093 1.002842 1.029506 1.038824 1.074592 1.089972 1.108050 1.128728 1.145319 1.164919 1.191366 1.212306 1.229551 1.271791 1.315683 1.322618 1.465846 1.648694 1.734254 22.299333 22.368497 22.522849 22.572927 22.605145 22.611204 22.636294 22.676337 22.689666 22.786151 41.506710 41.531642 29.116029 29.117158 15.958264 15.957429 15.955539 15.954663 15.954952 15.954981 15.955766 15.955923 15.954853 15.955642 2.487289 2.811726 1.496397 1.565647 1.522301 1.553275 1.585491 1.538684 1.441899 1.598672 1.700179 1.091948 1.304383 1.479955 1.446427 1.440275 1.558053 1.168244 1.247811 1.198782 1.357433 1.320600 1.192273 1.528299 1.179740 1.717081 1.417389 1.795281 2.285146 1.978800 1.413784 1.458033 1.760007 1.891625 1.540810 2.008659 1.289974 1.358126 1.350097 1.334875 1.185295 1.266555 1.159716 1.159250 1.122721 1.118099 1.533339 1.155533 1.242350 1.269179 1.212596 1.499984 1.454458 1.165244 1.242237 1.189465 1.275615 1.287033 1.423564 1.224107 1.839148 1.421663 1.405829 1.687421 1.770350 1.762139 1.604580 1.846685 2.014642 2.100657 2.335892 1.508733 1.992360 1.904677 2.101974 1.679777 1.755533 1.772610 1.793556 2.989544 2.154226 2.284309 1.963809 1.955233 2.163444 2.386720 2.409945 2.712223 2.519413 2.546080 2.752581 2.279256 2.392162 2.441844 2.810027 2.739684 2.862002 2.921361 2.967547 2.970302 3.023456 2.758191 3.027422 2.918562 2.691874 2.664444 2.675242 2.638029 2.733216 2.629233 2.642362 2.797973 2.847745 2.764043 2.700893 2.726528 2.899826 2.902414 5.205794 5.019029 57.410495 57.405223 57.409826 57.405483 57.387520 57.396828 57.399528 57.392404 57.392685 57.383338 105.846106 105.846377 5.353449959242D+02 PT3785.300S 2017-06-15T11:34:04.000+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 O O C C C C C C C C C C H H H H H H H H H H H H -0.211293 -0.229419 0.358879 0.304018 -0.470177 -0.394043 -0.427326 -0.843609 -0.250593 -0.229745 0.271903 -0.758671 0.238193 0.241283 0.242803 0.241748 0.242790 0.237655 0.232977 0.233343 0.233817 0.247055 0.244848 0.243564 0.00000 -9.91675 -9.90892 -9.90872 -9.90867 -9.90682 -9.90478 -9.89076 -1.00344 -0.92810 -0.78398 -0.71492 -0.69891 -0.68148 -0.63379 -0.61085 -0.54460 -0.52987 -0.50176 -0.45649 -0.44548 -0.43213 -0.41745 -0.40538 -0.39924 -0.37609 -0.37350 -0.36869 -0.36308 -0.35746 -0.34186 -0.33052 -0.31795 -0.30509 -0.30056 -0.29459 -0.25667 -0.23504 -0.22388 -0.21612 -0.04877 -0.04537 -0.03585 0.05511 0.08243 0.09736 0.09974 0.11118 0.11875 0.12754 0.13195 0.13958 0.14232 0.15201 0.15497 0.15988 0.16529 0.17397 0.18479 0.19371 0.20952 0.22580 0.23824 0.24589 0.25446 0.26084 0.26428 0.27102 0.28736 0.29907 0.30761 0.32037 0.33528 0.35394 0.36028 0.36314 0.36757 0.37397 0.37995 0.38842 0.40029 0.40644 0.41793 0.42827 0.43113 0.45197 0.47126 0.48055 0.50986 0.51595 0.53017 0.54856 0.58982 0.61721 0.62208 0.63906 0.64468 0.69898 0.70550 0.71573 0.76603 0.78245 0.82160 0.84292 0.86484 0.89216 0.91751 0.92693 0.95342 0.96509 1.00284 1.02951 1.03882 1.07459 1.08997 1.10805 1.12873 1.14532 1.16492 1.19137 1.21231 1.22955 1.27179 1.31568 1.32262 1.46585 1.64869 1.73425 22.29933 22.36850 22.52285 22.57293 22.60515 22.61120 22.63629 22.67634 22.68967 22.78615 41.50671 41.53164 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 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 -18.80377 -18.76101 -10.03078 -9.95537 -9.91977 -9.91675 -9.90892 -9.90872 -9.90867 -9.90682 -9.90478 -9.89076 -1.00344 -0.92810 -0.78398 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13246 0.85923 0.95439 0.90111 1.05105 1.19380 1.15603 0.25073 0.38676 0.37700 1.13254 0.85916 0.97517 0.86108 1.21449 1.06161 1.09989 0.42948 0.34420 0.28234 1.17437 0.81395 0.75432 0.40226 0.88245 0.90908 0.80326 -0.11043 -0.19847 0.17209 1.17443 0.81388 0.75714 0.42727 0.90442 0.89189 0.77138 -0.06741 -0.13040 0.16390 1.17438 0.81405 0.73967 0.72328 0.82078 0.98864 0.78988 0.07072 0.25951 0.10865 1.17441 0.81404 0.75492 0.54020 0.91313 0.91834 0.77694 0.09615 0.17326 0.25119 1.17440 0.81406 0.75380 0.53666 0.90522 0.92353 0.78309 0.06396 0.19155 0.24249 1.17418 0.81430 0.72180 0.74303 0.92029 0.88703 0.92898 0.20629 0.18127 0.23771 1.17440 0.81417 0.75425 0.52608 0.91055 0.91921 0.77883 0.06124 0.09083 0.21169 1.17443 0.81415 0.75676 0.52501 0.92563 0.90393 0.77150 0.15128 -0.01325 0.22408 1.17470 0.81404 0.81570 0.21886 0.79273 0.74913 0.87832 0.07774 0.11440 0.05564 1.17417 0.81433 0.72760 0.71292 0.91553 0.94488 0.88455 0.19232 0.21966 0.16542 0.51578 0.25411 0.50572 0.24133 0.51651 0.25164 0.51653 0.25192 0.50718 0.25226 0.50816 0.25071 0.51132 0.26349 0.51596 0.25451 0.51596 0.25578 0.50231 0.24822 0.50451 0.24532 0.50496 0.25072 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 O O C C C C C C C C C C H H H H H H H H H H H H -0.262540 -0.259961 0.397121 0.293492 -0.489560 -0.412580 -0.388748 -0.814877 -0.241257 -0.233525 0.308720 -0.751389 0.230107 0.252952 0.231848 0.231559 0.240561 0.241136 0.225189 0.229526 0.228260 0.249477 0.250165 0.244323 0.00000 -3.21621424e-01 3.16241232e-01 -4.91539670e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8175 0.8038 -1.2494 1.6957 -66.8993 -67.3480 -72.9910 3.5404 -5.1958 5.5355 2.1801 1.7314 -3.9115 3.5404 -5.1958 5.5355 -11.3187 20.4323 0.5300 -12.7703 22.7698 -37.6704 8.8552 5.4336 1.6056 5.6342 -2276.4283 -569.9028 -277.1018 155.3523 -26.7329 125.0684 -17.8080 24.1038 -35.6957 -492.8572 -479.4291 -149.8746 22.7140 5.0208 51.4361 0 -538.0237328 7.616E-9 4.297E-6 1.6208737,1.2872656,-2.9081393,2.6322219,-3.862932,4.115526 C01 [X(C10H12O2)] -0.3216214 0.3162412 -0.4915397 @ -0.000001768 -0.000001889 -0.000002663 0.000001093 0.000004080 0.000007985 0.000000476 -0.000002504 -0.000001666 0.000001774 0.000000989 0.000000431 0.000003938 0.000004021 0.000001378 -0.000001693 0.000001049 -0.000002603 -0.000002071 0.000000944 -0.000000112 -0.000000582 0.000000010 0.000000691 0.000001101 0.000001227 -0.000001226 0.000000547 -0.000001739 -0.000002294 -0.000000706 -0.000013850 -0.000004056 -0.000009773 -0.000019134 -0.000006694 -0.000001404 0.000001068 0.000001092 -0.000000843 0.000001389 -0.000000062 -0.000000021 0.000000609 -0.000001983 0.000000444 -0.000000568 -0.000000221 0.000001033 -0.000000724 0.000001013 -0.000000296 0.000000552 0.000001531 -0.000000072 0.000000441 0.000001471 -0.000000226 0.000000002 -0.000002754 0.000000132 -0.000000196 -0.000002004 0.000002515 0.000006039 -0.000000847 0.000004950 0.000014029 0.000002669 0.000001450 0.000004156 0.000010923 152.1058 AuxInfo=1/0/N:8,12,10,9,7,6,5,4,11,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:24OO1C3C3CC3C3CC3C3C3CHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s6;s7s9;s1s2;s11;s5;s5;s6;s7;s8;s8;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000087085 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:8,12,10,9,7,6,5,4,11,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:24OO1C3C3CC3C3CC3C3C3CHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s6;s7s9;s1s2;s11;s5;s5;s6;s7;s8;s8;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28599.inp" -scrdir="/scratch/" chk=000087085-Freq.chk nprocshared=8 mem=31GB #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 000087085 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000087 0.000027 0.074985 0.020729 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.872254e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 666.0082080806 144 336 144 44 44 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 24 24 24 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 0 152.1058 AuxInfo=1/0/N:8,12,10,9,7,6,5,4,11,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:24OO1C3C3CC3C3CC3C3C3CHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s6;s7s9;s1s2;s11;s5;s5;s6;s7;s8;s8;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341479 0.000000 2.470904 4.005479 0.000000 3.169390 4.290278 1.429043 0.000000 1.507062 2.803390 1.510216 2.563985 0.000000 3.479017 5.266880 1.416986 2.460708 2.520980 0.000000 4.457745 5.697750 2.444577 1.417163 3.844591 2.804319 0.000000 3.234207 3.584523 2.575962 1.518542 3.017683 3.866270 2.540331 0.000000 4.693804 6.467923 2.465186 2.857477 3.831881 1.411624 2.444087 4.375526 0.000000 5.090476 6.646309 2.837947 2.470966 4.347301 2.436632 1.413241 3.852247 1.412253 0.000000 1.400714 1.252668 3.603988 3.998164 2.483175 4.775025 5.362874 3.516069 5.969514 6.212838 0.000000 2.390038 2.468931 4.752676 5.051483 3.800107 5.815347 6.299108 4.507213 6.930051 7.137034 1.513896 0.000000 2.090860 3.414323 2.167209 3.474263 1.102983 2.602927 4.608486 4.104077 4.011771 4.832325 3.082984 4.290682 0.000000 2.117886 2.278555 2.195731 2.853357 1.105159 3.331615 4.198782 2.893242 4.547733 4.892846 2.489616 3.983756 1.801994 0.000000 3.648012 5.488281 2.173503 3.450648 2.704731 1.097169 3.901478 4.746328 2.174293 3.430880 4.969901 5.978629 2.318612 3.577493 0.000000 5.216636 6.214687 3.437127 2.170629 4.729634 3.901110 1.096796 2.724817 3.435406 2.174357 5.950023 6.803848 5.584457 4.947464 4.998272 0.000000 2.922859 3.377183 3.012256 2.173785 3.240813 4.296708 3.155079 1.107090 4.871436 4.406487 3.053971 3.732001 4.322545 3.279069 5.102662 3.305811 0.000000 3.138846 2.855030 2.820205 2.194411 2.780178 4.193940 3.383738 1.104744 4.925686 4.597787 3.143069 4.342356 3.834295 2.268099 4.923720 3.652882 1.772419 0.000000 4.328532 4.476521 3.471616 2.173792 4.075934 4.625947 2.648501 1.103291 4.870094 4.055487 4.517842 5.416488 5.144523 3.866834 5.593426 2.383248 1.783479 1.787379 0.000000 5.560987 7.423245 3.455275 3.952818 4.700111 2.179624 3.440578 5.470858 1.095353 2.182363 6.889156 7.806750 4.682517 5.457687 2.505898 4.344565 5.945177 6.003103 5.944715 0.000000 6.154048 7.701131 3.933752 3.458192 5.443087 3.433765 2.178524 4.718489 2.180511 1.095846 7.264912 8.134987 5.906499 5.967785 4.341464 2.501333 5.260235 5.521090 4.730849 2.519613 0.000000 2.822479 3.043833 5.287541 5.817178 4.196671 6.189108 7.068861 5.447637 7.382365 7.767393 2.149948 1.105325 4.418910 4.463575 6.160901 7.671693 4.738425 5.237144 6.413691 8.166945 8.783288 0.000000 2.518643 3.278280 4.644242 4.828734 4.001091 5.618917 5.924361 4.393210 6.588599 6.719285 2.166272 1.101443 4.556523 4.392931 5.866431 6.387302 3.478173 4.502401 5.254774 7.443999 7.651995 1.781216 0.000000 3.311141 2.648748 5.551923 5.663580 4.604925 6.720740 6.911352 4.851047 7.801758 7.882388 2.150528 1.100106 5.177793 4.577963 6.954230 7.287667 4.036953 4.598273 5.627185 8.729036 8.859738 1.790438 1.810919 0.000000 C10H12O2 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 0 152.1058 AuxInfo=1/0/N:8,12,10,9,7,6,5,4,11,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:24OO1C3C3CC3C3CC3C3C3CHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s6;s7s9;s1s2;s11;s5;s5;s6;s7;s8;s8;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.0483049 0.5082251 0.4575418 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= 4656 NPrTT= 23724 LenC2= 4389 LenP2D= 15250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.47D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -537.770504425291 -537.743464364808 0.027040060483 -537.893408884751 -0.149944519943 -537.573515928790 0.319892955961 -538.001377982407 -0.427862053617 -538.022895397026 -0.021517414619 -538.023654832197 -0.000759435171 -538.023679455034 -0.000024622836 -538.023685549390 -0.000006094356 -538.023741806929 -0.000056257539 -538.023741754584 0.000000052345 -538.023741963297 -0.000000208713 -538.023741985766 -0.000000022469 -538.023742017137 -0.000000031371 -538.023742017455 -0.000000000318 -538.023742017486 -0.000000000031 -538.023742017497 -0.000000000011 -538.023742017 17 5.353449740547e+02 -2.586405427109e+03 8.470285029559e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109322. IVT= 83062 IEndB= 83062 NGot= 4160749568 MDV= 4106164487 LenX= 4106164487 LenY= 4106143310 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749180 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033394. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.87D-15 1.33D-09 XBig12= 2.41D+02 6.56D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.87D-15 1.33D-09 XBig12= 5.03D+01 1.45D+00. 72 vectors produced by pass 2 Test12= 5.87D-15 1.33D-09 XBig12= 2.58D-01 5.14D-02. 72 vectors produced by pass 3 Test12= 5.87D-15 1.33D-09 XBig12= 5.04D-05 7.78D-04. 42 vectors produced by pass 4 Test12= 5.87D-15 1.33D-09 XBig12= 6.92D-09 9.24D-06. 3 vectors produced by pass 5 Test12= 5.87D-15 1.33D-09 XBig12= 6.81D-13 8.13D-08. 2 vectors produced by pass 6 Test12= 5.87D-15 1.33D-09 XBig12= 4.31D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 335 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.323 7.786 110.819 -8.809 1.649 73.553 250.520 19.433 216.256 -35.459 -2.806 131.974 (Enter /mnt/data/applications/G09/g09/l716.exe) PT615S 2017-06-16T16:27:12.000+02:00 -18.80377 -18.76102 -10.03078 -9.95537 -9.91978 -9.91675 -9.90892 -9.90872 -9.90867 -9.90683 -9.90479 -9.89075 -1.00344 -0.92811 -0.78399 -0.71493 -0.69891 -0.68149 -0.63379 -0.61085 -0.54460 -0.52988 -0.50176 -0.45649 -0.44547 -0.43213 -0.41746 -0.40538 -0.39924 -0.37609 -0.37350 -0.36869 -0.36308 -0.35746 -0.34186 -0.33053 -0.31795 -0.30509 -0.30056 -0.29459 -0.25668 -0.23504 -0.22388 -0.21612 -0.04878 -0.04538 -0.03585 0.05510 0.08243 0.09736 0.09974 0.11119 0.11873 0.12754 0.13194 0.13958 0.14231 0.15201 0.15496 0.15984 0.16528 0.17399 0.18478 0.19371 0.20953 0.22584 0.23822 0.24590 0.25446 0.26084 0.26429 0.27101 0.28737 0.29906 0.30760 0.32039 0.33526 0.35389 0.36026 0.36315 0.36756 0.37395 0.37994 0.38842 0.40027 0.40636 0.41795 0.42826 0.43111 0.45200 0.47127 0.48055 0.50984 0.51594 0.53013 0.54854 0.58980 0.61721 0.62209 0.63903 0.64467 0.69901 0.70549 0.71575 0.76598 0.78247 0.82161 0.84289 0.86483 0.89216 0.91751 0.92693 0.95343 0.96507 1.00283 1.02954 1.03881 1.07458 1.08997 1.10806 1.12873 1.14532 1.16491 1.19137 1.21230 1.22953 1.27180 1.31567 1.32258 1.46583 1.64870 1.73424 22.29933 22.36849 22.52285 22.57292 22.60515 22.61120 22.63630 22.67634 22.68966 22.78615 41.50671 41.53163 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 O O C C C C C C C C C C H H H H H H H H H H H H -0.262519 -0.259922 0.397072 0.293371 -0.489474 -0.412583 -0.388629 -0.814708 -0.241224 -0.233557 0.308586 -0.751323 0.230116 0.252940 0.231821 0.231525 0.240521 0.241081 0.225169 0.229507 0.228280 0.249477 0.250154 0.244321 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.262519 -0.259922 0.397072 0.293371 -0.006419 -0.180762 -0.157105 -0.107937 -0.011717 -0.005277 0.308586 -0.007371 0.00000 -3.45719232e-01 -1.72692082e-01 5.44011143e-01 1.51323418e+02 7.78558273e+00 1.10818998e+02 -8.80865752e+00 1.64901496e+00 7.35531557e+01 -1.9562 -0.0004 -0.0002 0.0001 5.9477 11.6569 40.7975 42.6379 52.0567 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 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 40.7741 42.6233 51.9967 72.1950 111.9821 157.8491 195.9994 226.1500 281.0543 321.6982 386.5703 422.1657 459.0509 507.2030 543.6992 565.4451 592.7266 618.7030 723.6679 741.9134 757.5983 803.3107 845.0074 876.5116 912.2330 948.7449 988.8771 989.7026 990.0157 995.4693 1041.4457 1042.3040 1052.6518 1121.6940 1175.4074 1192.8275 1197.6892 1222.4793 1242.3467 1292.7436 1351.6438 1379.6036 1383.6019 1401.4874 1437.6584 1453.8885 1455.1163 1463.4816 1477.4528 1488.0651 1490.8929 1589.7388 1616.7091 1645.6584 2978.3319 3006.7021 3014.6103 3056.9388 3082.3905 3088.1227 3099.2852 3116.9325 3121.8770 3140.1805 3141.0626 3162.0572 1.8830 1.6474 4.2207 3.3285 1.0850 3.6037 4.2843 5.3921 4.1308 2.2363 2.8025 2.6652 3.1063 3.8243 4.3564 3.2633 4.9815 5.0392 3.4450 2.7407 1.5516 4.0158 3.5427 1.3863 5.0869 1.4634 1.5814 1.7579 1.4461 1.9228 1.5925 1.6523 1.9995 1.7565 1.0658 2.7473 2.4889 1.4183 2.0144 1.3526 1.3884 5.1644 1.2560 1.2348 2.1414 1.0624 1.0531 1.0938 1.1602 2.3396 1.1063 6.3927 6.3350 9.0295 1.0385 1.0379 1.0575 1.0952 1.1064 1.0997 1.0948 1.0865 1.0892 1.0933 1.1022 1.1007 0.0018 0.0018 0.0067 0.0102 0.0080 0.0529 0.0970 0.1625 0.1923 0.1364 0.2467 0.2799 0.3857 0.5796 0.7587 0.6147 1.0311 1.1365 1.0630 0.8888 0.5247 1.5268 1.4904 0.6275 2.4941 0.7761 0.9111 1.0145 0.8351 1.1227 1.0177 1.0576 1.3054 1.3021 0.8675 2.3031 2.1035 1.2488 1.8318 1.3318 1.4945 5.7914 1.4167 1.4289 2.6077 1.3232 1.3137 1.3803 1.4922 3.0523 1.4488 9.5189 9.7558 14.4077 5.4273 5.5282 5.6621 6.0302 6.1937 6.1788 6.1959 6.2190 6.2545 6.3516 6.4073 6.4840 1.3604 0.6071 0.9937 1.7063 1.0832 3.2090 4.4508 9.1664 1.3842 2.9665 0.8020 1.9292 11.8676 6.0427 2.7100 2.5813 7.1071 5.5186 0.8525 17.1745 77.4837 4.1191 2.5227 5.9262 107.6000 3.6112 0.4366 14.5007 8.7583 56.2269 11.4458 16.6248 3.8800 4.6041 2.4493 271.3451 61.4655 25.6451 2.5480 1.6283 5.1910 0.8196 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