Gaussian 09 GINC-KIMIK2133 CBGUSER 000074135 EM64L-G09RevD.01 6-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 160.12779999999998 0 1 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21804.inp" -scrdir="/scratch/" chk=000074135.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074135 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 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 1 1 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 1.0078250 1.0078250 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 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 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 R29 R30 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 13 8 29 3 4 7 14 5 15 16 6 17 18 6 19 20 21 22 8 9 10 11 23 12 13 12 24 25 26 27 28 1.3639 0.9694 1.543 1.5392 1.5123 1.0989 1.5246 1.0947 1.0977 1.5213 1.096 1.0944 1.5186 1.0944 1.0943 1.0965 1.0936 1.3958 1.3959 1.3949 1.3948 1.0867 1.3949 1.4933 1.3949 1.0861 1.0868 1.0951 1.0951 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 A51 A52 A53 A54 A55 8 3 3 3 4 4 7 2 2 2 5 5 15 2 2 2 6 6 17 3 3 3 6 6 19 4 4 4 5 5 21 2 2 8 1 1 7 7 7 11 8 8 12 9 9 12 10 10 11 10 10 10 26 26 27 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 29 4 7 14 7 14 14 5 15 16 15 16 16 6 17 18 17 18 18 6 19 20 19 20 20 5 21 22 21 22 22 8 9 9 7 10 10 11 23 23 12 13 13 12 24 24 11 25 25 26 27 28 27 28 28 111.3753 105.6902 114.4915 107.1455 112.5271 107.8706 108.7927 105.7798 114.3239 108.9525 111.7801 109.0614 106.8571 104.7074 111.0933 113.9403 111.1052 109.8095 106.2718 103.7377 111.2209 111.8033 110.6378 111.9639 107.5227 103.0172 110.3162 112.3427 110.3919 112.4288 108.2979 120.867 119.2579 119.8751 119.8932 120.0443 120.0624 120.0579 120.9386 119.0034 120.0009 120.828 119.1711 120.0059 119.9966 119.9975 119.9977 120.9532 119.0491 110.656 110.6553 111.6398 109.6985 107.0295 107.0283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 29 29 4 4 4 7 7 7 14 14 14 3 3 3 7 7 7 14 14 14 3 3 4 4 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 2 2 9 9 2 2 8 8 1 1 7 7 7 7 23 23 8 8 13 13 8 8 8 12 12 12 9 9 24 24 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 12 7 10 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 8 9 8 9 8 9 6 19 20 6 19 20 6 19 20 5 21 22 5 21 22 5 21 22 4 21 22 4 21 22 4 21 22 1 10 1 10 11 23 11 23 12 13 12 13 12 24 12 24 11 25 11 25 26 27 28 26 27 28 10 25 10 25 179.9744 -0.0416 -6.2451 -129.672 110.8756 118.1753 -5.2517 -124.7041 -121.0942 115.4788 -3.9736 -19.1285 -139.146 100.8643 -144.768 95.2145 -24.7752 95.221 -24.7965 -144.7862 -60.2251 119.7336 60.4833 -119.558 179.9596 -0.0817 29.2988 -89.6586 150.1293 154.3173 35.36 -84.8521 -87.7485 153.2941 33.082 37.3496 -80.4866 158.5745 157.3592 39.523 -81.4159 -85.3658 156.798 35.8591 -41.2916 76.4914 -162.4579 78.0655 -164.1515 -43.1009 -162.0139 -44.2309 76.8198 -0.0558 179.9602 179.9857 0.0017 -179.956 0.0233 0.0031 179.9825 -179.9849 -0.0224 -0.0009 179.9616 -0.0087 -179.9974 -179.9885 0.0228 -0.0047 179.9876 -179.9678 0.0245 -60.8915 60.9176 -179.9879 119.0713 -119.1196 -0.0252 0.0095 -179.9829 179.9982 0.0058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5829 LenP2D= 20138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.31D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00398 0.00849 0.00859 0.01591 0.01627 0.02062 0.02144 0.02152 0.02156 0.02156 0.02157 0.02158 0.02169 0.02275 0.03118 0.04028 0.04304 0.04579 0.04681 0.05110 0.05217 0.05631 0.05801 0.05984 0.06279 0.06877 0.06918 0.06998 0.07192 0.07287 0.07371 0.08891 0.09545 0.11178 0.14776 0.15952 0.16000 0.16001 0.16025 0.16057 0.16165 0.16749 0.20166 0.20703 0.22134 0.22935 0.23544 0.24891 0.25206 0.26375 0.27281 0.28758 0.29220 0.29904 0.30398 0.32637 0.33566 0.33812 0.33959 0.34058 0.34156 0.34178 0.34233 0.34294 0.34366 0.34409 0.34523 0.34682 0.35069 0.35197 0.35304 0.35721 0.42447 0.43064 0.45275 0.46543 0.47088 0.47349 0.49010 0.53868 RFO step: Lambda=-1.06483235D-07. 1 2 0.00071446 0.00000042 0.00000446 0.00000445 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 R29 R30 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 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.67523 1.86971 2.98061 2.95506 2.87548 2.09464 2.94767 2.08299 2.08941 2.92315 2.08855 2.08663 2.93201 2.08985 2.08856 2.09527 2.08868 2.68969 2.67726 2.68784 2.66895 2.07289 2.67419 2.87290 2.66680 2.06939 2.07227 2.09698 2.09710 2.08327 1.92580 1.82853 2.01114 1.87851 2.00618 1.86877 1.86311 1.85485 1.93806 1.91510 1.93668 1.94463 1.87537 1.80762 1.95178 1.91281 1.98414 1.91634 1.88979 1.83133 1.91093 1.96617 1.90534 1.96911 1.88009 1.79617 1.92166 1.97208 1.92385 1.97142 1.87844 2.13956 2.10261 2.04101 2.04331 2.10146 2.13841 2.12899 2.06446 2.08974 2.06452 2.10155 2.11711 2.08631 2.09860 2.09827 2.10713 2.07752 2.09854 1.96146 1.96220 1.92846 1.88141 1.86257 1.86219 3.13754 -0.00223 0.14876 -1.95914 2.25339 2.37104 0.26314 -1.80752 -1.83612 2.33916 0.26851 -0.54478 -2.68815 1.49926 -2.77010 1.36972 -0.72606 1.44696 -0.69641 -2.79219 -1.03311 2.10983 1.09622 -2.04403 -3.11767 0.02527 0.30202 -1.74092 2.45067 2.41082 0.36787 -1.72372 -1.78344 2.45681 0.36521 0.73599 -1.31467 2.86765 2.85780 0.80713 -1.29373 -1.30557 2.92695 0.82609 -0.64197 1.40715 -2.77408 1.40479 -2.82927 -0.72732 -2.78873 -0.73961 1.36235 0.00600 -3.13745 -3.13689 0.00284 3.13783 -0.00349 -0.00249 3.13938 3.13806 -0.00406 -0.00161 3.13946 0.00096 3.14105 -3.14091 -0.00083 -0.00006 -3.14110 -3.14112 0.00102 -1.06166 1.06486 -3.13999 2.07939 -2.07728 0.00106 0.00037 3.14141 -3.13971 0.00133 0.00019 -0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00004 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00006 0.00003 -0.00003 -0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00034 0.00005 0.00002 0.00009 -0.00007 -0.00001 -0.00006 -0.00003 0.00000 -0.00001 -0.00004 -0.00004 0.00003 -0.00012 -0.00007 -0.00006 0.00003 -0.00003 0.00008 -0.00005 -0.00009 0.00003 -0.00003 -0.00012 -0.00002 -0.00003 0.00002 -0.00001 -0.00002 0.00001 -0.00020 -0.00002 0.00001 -0.00001 -0.00010 0.00016 -0.00003 0.00005 -0.00011 -0.00011 0.00011 -0.00007 0.00013 0.00010 -0.00004 -0.00014 -0.00005 0.00004 0.00007 0.00005 -0.00011 -0.00009 0.00000 -0.00008 0.00022 0.00012 0.00004 -0.00013 0.00007 -0.00007 -0.00002 0.00020 -0.00002 -0.00018 -0.00015 -0.00003 0.00018 0.00007 -0.00012 0.00005 -0.00010 -0.00003 0.00013 0.00000 -0.00001 0.00002 0.00003 -0.00013 0.00011 -0.00001 -0.00005 0.00005 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00012 -0.00013 -0.00015 -0.00025 -0.00027 -0.00018 -0.00028 -0.00030 0.00029 0.00030 0.00032 0.00035 0.00036 0.00039 0.00033 0.00034 0.00037 0.00050 0.00064 0.00040 0.00054 0.00052 0.00066 -0.00026 -0.00024 -0.00038 -0.00030 -0.00027 -0.00042 -0.00012 -0.00009 -0.00023 -0.00045 -0.00061 -0.00053 -0.00045 -0.00061 -0.00053 -0.00036 -0.00052 -0.00044 0.00043 0.00057 0.00056 0.00033 0.00047 0.00046 0.00055 0.00069 0.00068 0.00007 0.00005 -0.00006 -0.00008 -0.00012 -0.00006 0.00002 0.00007 0.00007 0.00004 0.00009 0.00006 0.00004 0.00006 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00004 -0.00009 -0.00014 -0.00010 -0.00012 -0.00017 -0.00013 -0.00003 -0.00008 -0.00006 -0.00010 0.00026 -0.00002 0.00003 -0.00004 -0.00008 -0.00003 0.00008 -0.00003 -0.00002 -0.00014 0.00003 0.00001 0.00011 0.00003 0.00001 0.00002 -0.00002 -0.00009 0.00005 -0.00002 0.00000 -0.00003 0.00004 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00006 -0.00001 0.00017 0.00006 -0.00027 -0.00003 0.00008 -0.00007 -0.00003 0.00016 -0.00023 0.00018 0.00000 -0.00012 0.00004 0.00004 0.00001 0.00004 0.00000 0.00008 0.00019 -0.00015 0.00021 -0.00021 -0.00009 0.00007 0.00008 -0.00011 0.00010 -0.00012 -0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00005 0.00007 -0.00006 0.00006 0.00001 -0.00005 0.00010 -0.00005 0.00004 0.00000 -0.00004 -0.00001 0.00006 -0.00005 -0.00001 0.00004 0.00003 0.00002 -0.00004 -0.00005 0.00015 -0.00002 0.00108 0.00141 0.00133 0.00084 0.00117 0.00109 0.00108 0.00142 0.00134 -0.00079 -0.00074 -0.00079 -0.00081 -0.00077 -0.00082 -0.00073 -0.00069 -0.00074 -0.00015 -0.00003 -0.00025 -0.00013 -0.00038 -0.00027 -0.00099 -0.00137 -0.00128 -0.00120 -0.00158 -0.00149 -0.00124 -0.00161 -0.00153 0.00017 -0.00001 0.00002 0.00015 -0.00004 -0.00001 0.00018 -0.00001 0.00002 0.00048 0.00065 0.00063 0.00084 0.00101 0.00099 0.00073 0.00091 0.00088 -0.00002 0.00014 -0.00013 0.00003 -0.00010 -0.00023 0.00001 -0.00012 0.00014 0.00010 -0.00003 -0.00007 -0.00006 -0.00005 0.00007 0.00008 -0.00002 0.00000 0.00002 0.00004 -0.00028 -0.00022 -0.00024 -0.00031 -0.00026 -0.00028 0.00006 0.00004 0.00005 0.00003 0.00060 0.00003 0.00006 0.00005 -0.00015 -0.00004 0.00002 -0.00006 -0.00002 -0.00015 -0.00001 -0.00002 0.00014 -0.00008 -0.00006 -0.00004 0.00000 -0.00013 0.00012 -0.00007 -0.00008 0.00001 0.00001 -0.00013 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00026 -0.00001 0.00018 0.00005 -0.00037 0.00013 0.00006 0.00001 -0.00015 0.00003 -0.00013 0.00010 0.00013 -0.00001 0.00000 -0.00010 -0.00004 0.00007 0.00007 0.00016 0.00007 -0.00025 0.00020 -0.00029 0.00013 0.00020 0.00012 -0.00025 0.00017 -0.00019 -0.00003 0.00018 -0.00002 -0.00016 -0.00017 -0.00008 0.00025 0.00001 -0.00007 0.00006 -0.00015 0.00008 0.00007 0.00004 -0.00002 -0.00002 0.00002 -0.00007 0.00006 -0.00002 -0.00001 0.00008 0.00002 -0.00005 -0.00002 0.00014 0.00000 0.00106 0.00129 0.00120 0.00068 0.00092 0.00083 0.00090 0.00113 0.00104 -0.00050 -0.00045 -0.00047 -0.00046 -0.00041 -0.00043 -0.00040 -0.00034 -0.00036 0.00034 0.00060 0.00016 0.00041 0.00014 0.00039 -0.00126 -0.00161 -0.00166 -0.00150 -0.00185 -0.00191 -0.00136 -0.00171 -0.00176 -0.00026 -0.00062 -0.00050 -0.00030 -0.00065 -0.00053 -0.00018 -0.00053 -0.00041 0.00091 0.00123 0.00118 0.00117 0.00149 0.00145 0.00128 0.00160 0.00156 0.00005 0.00019 -0.00020 -0.00005 -0.00021 -0.00029 0.00003 -0.00005 0.00021 0.00015 0.00006 -0.00001 -0.00002 0.00002 0.00006 0.00010 -0.00005 0.00001 0.00002 0.00008 -0.00036 -0.00036 -0.00034 -0.00044 -0.00043 -0.00041 0.00003 -0.00004 -0.00001 -0.00007 2.67582 1.86974 2.98067 2.95511 2.87533 2.09460 2.94770 2.08293 2.08939 2.92300 2.08854 2.08660 2.93215 2.08977 2.08851 2.09523 2.08869 2.68956 2.67738 2.68778 2.66887 2.07290 2.67421 2.87277 2.66679 2.06938 2.07227 2.09696 2.09707 2.08327 1.92554 1.82852 2.01132 1.87856 2.00580 1.86890 1.86316 1.85486 1.93791 1.91513 1.93655 1.94472 1.87550 1.80761 1.95177 1.91271 1.98410 1.91641 1.88986 1.83149 1.91100 1.96592 1.90554 1.96881 1.88022 1.79637 1.92178 1.97183 1.92402 1.97123 1.87841 2.13974 2.10260 2.04085 2.04315 2.10138 2.13865 2.12900 2.06439 2.08980 2.06437 2.10163 2.11719 2.08635 2.09858 2.09825 2.10714 2.07745 2.09859 1.96144 1.96220 1.92854 1.88143 1.86251 1.86217 3.13768 -0.00223 0.14982 -1.95785 2.25459 2.37172 0.26405 -1.80669 -1.83522 2.34029 0.26955 -0.54528 -2.68860 1.49879 -2.77056 1.36931 -0.72649 1.44656 -0.69675 -2.79255 -1.03277 2.11043 1.09638 -2.04362 -3.11753 0.02566 0.30077 -1.74253 2.44901 2.40932 0.36602 -1.72562 -1.78479 2.45510 0.36345 0.73573 -1.31529 2.86715 2.85750 0.80648 -1.29426 -1.30575 2.92642 0.82568 -0.64106 1.40838 -2.77290 1.40596 -2.82778 -0.72587 -2.78745 -0.73800 1.36391 0.00605 -3.13726 -3.13709 0.00278 3.13761 -0.00378 -0.00247 3.13933 3.13827 -0.00391 -0.00155 3.13945 0.00095 3.14106 -3.14085 -0.00074 -0.00011 -3.14109 -3.14110 0.00110 -1.06203 1.06450 -3.14033 2.07895 -2.07771 0.00065 0.00040 3.14137 -3.13972 0.00126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000019 0.004079 0.000714 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.516572e-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 R29 R30 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 13 8 29 3 4 7 14 5 15 16 6 17 18 6 19 20 21 22 8 9 10 11 23 12 13 12 24 25 26 27 28 1.4157 0.9894 1.5773 1.5637 1.5216 1.1084 1.5598 1.1023 1.1057 1.5469 1.1052 1.1042 1.5516 1.1059 1.1052 1.1088 1.1053 1.4233 1.4167 1.4223 1.4124 1.0969 1.4151 1.5203 1.4112 1.0951 1.0966 1.1097 1.1097 1.1024 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A47 A48 A49 A50 A51 A52 A53 A54 A55 8 3 3 3 4 4 7 2 2 2 5 5 15 2 2 2 6 6 17 3 3 3 6 6 19 4 4 4 5 5 21 2 2 8 1 1 7 7 7 11 8 8 12 9 9 12 10 10 11 10 10 10 26 26 27 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 29 4 7 14 7 14 14 5 15 16 15 16 16 6 17 18 17 18 18 6 19 20 19 20 20 5 21 22 21 22 22 8 9 9 7 10 10 11 23 23 12 13 13 12 24 24 11 25 25 26 27 28 27 28 28 110.3404 104.7671 115.23 107.6308 114.9454 107.0728 106.7481 106.275 111.0425 109.7271 110.9635 111.4189 107.4507 103.569 111.8286 109.5958 113.6828 109.7981 108.2769 104.9276 109.488 112.6531 109.168 112.8215 107.7213 102.9132 110.1032 112.9917 110.2283 112.9539 107.6267 122.5878 120.4709 116.9413 117.0733 120.405 122.5216 121.9821 118.2847 119.7332 118.2883 120.4099 121.3018 119.537 120.2407 120.2223 120.7295 119.0332 120.2372 112.3837 112.426 110.4925 107.7969 106.7172 106.6957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 29 29 4 4 4 7 7 7 14 14 14 3 3 3 7 7 7 14 14 14 3 3 4 4 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 2 2 9 9 2 2 8 8 1 1 7 7 7 7 23 23 8 8 13 13 8 8 8 12 12 12 9 9 24 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 7 10 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 8 9 8 9 8 9 6 19 20 6 19 20 6 19 20 5 21 22 5 21 22 5 21 22 4 21 22 4 21 22 4 21 22 1 10 1 10 11 23 11 23 12 13 12 13 12 24 12 24 11 25 11 25 26 27 28 26 27 28 10 25 10 179.768 -0.1277 8.5235 -112.2506 129.1097 135.8507 15.0765 -103.5631 -105.2018 134.024 15.3844 -31.2137 -154.0197 85.9011 -158.715 78.479 -41.6002 82.9047 -39.9013 -159.9805 -59.1928 120.8844 62.8087 -117.1141 -178.6291 1.4481 17.3046 -99.7475 140.4132 138.1297 21.0776 -98.7618 -102.1833 140.7646 20.9252 42.1693 -75.3252 164.3045 163.7396 46.2451 -74.1252 -74.8036 167.7019 47.3316 -36.7823 80.6238 -158.943 80.4886 -162.1053 -41.6721 -159.7824 -42.3763 78.0569 0.3438 -179.7629 -179.7308 0.1625 179.7841 -0.1998 -0.1429 179.8732 179.7976 -0.2326 -0.0923 179.8776 0.0553 179.9687 -179.9611 -0.0476 -0.0033 -179.972 -179.9728 0.0585 -60.8288 61.0119 -179.9082 119.1401 -119.0192 0.0607 0.0212 179.9896 -179.8922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.12779999999998 0.000000 2.853766 0.000000 3.032428 1.542989 0.000000 3.001171 1.539198 2.456521 0.000000 3.119175 2.446327 1.524561 2.379307 0.000000 3.627459 2.423325 2.393717 1.521310 1.518555 0.000000 2.388716 1.512347 2.569588 2.537712 3.554307 3.707964 0.000000 1.363917 2.530077 3.156292 3.117728 3.787417 4.145314 1.395759 0.000000 3.661064 2.509851 3.630977 3.600702 4.811766 4.864641 1.395917 2.416140 0.000000 2.389756 3.810001 4.459436 4.416955 5.153005 5.523462 2.417508 1.394862 2.789830 0.000000 4.153688 3.796511 4.806994 4.770078 5.946475 6.081824 2.417515 2.789771 1.394774 2.416031 0.000000 3.661637 4.303785 5.143891 5.101617 6.087862 6.357011 2.791534 2.416028 2.416010 1.394915 1.394911 0.000000 2.844820 5.041643 5.479006 5.436170 5.913868 6.385475 3.791763 2.512074 4.283043 1.493315 3.776702 2.491266 0.000000 3.927711 1.098942 2.142019 2.148239 3.170468 2.942601 2.136742 3.417544 2.554780 4.554250 3.948161 4.764006 5.902822 0.000000 2.824074 2.229511 1.094719 3.299565 2.182021 3.341049 2.650252 2.927102 3.664246 4.062482 4.621822 4.785496 4.967709 2.893364 0.000000 4.122397 2.164682 1.097665 3.119728 2.149929 2.857638 3.313875 4.123561 4.097485 5.367727 5.347604 5.883001 6.465587 2.224672 1.760737 0.000000 3.952191 2.187337 3.328181 1.095959 3.335451 2.171689 3.093866 3.863525 3.828566 5.034880 5.008064 5.516084 6.132194 2.313983 4.235739 3.769686 0.000000 2.440282 2.221257 3.087086 1.094416 2.827523 2.154208 2.642357 2.745080 3.793897 3.935600 4.727209 4.784836 4.754543 3.031304 3.691318 3.953190 1.752433 0.000000 2.493088 2.950318 2.174803 2.768890 1.094373 2.162207 3.674643 3.488559 5.039127 4.765341 5.994137 5.881226 5.279150 3.884285 2.407690 3.033591 3.824220 2.790119 0.000000 4.088446 3.373281 2.182017 3.353190 1.094335 2.178688 4.544684 4.800614 5.738517 6.138833 6.896966 7.067328 6.846098 3.914287 2.709792 2.363055 4.197460 3.867400 1.765328 0.000000 4.617591 2.832774 2.767322 2.162173 2.160704 1.096484 4.289053 4.973406 5.261727 6.350773 6.578919 7.043194 7.329290 2.954833 3.826236 2.808070 2.399032 3.038072 3.059028 2.434594 0.000000 3.975627 3.385574 3.369014 2.185257 2.183873 1.093632 4.504764 4.712696 5.713375 6.037207 6.846881 6.984516 6.716851 3.966705 4.204628 3.891807 2.682645 2.392015 2.438945 2.661517 1.775182 0.000000 4.549910 2.721449 3.861896 3.841449 5.120393 5.039218 2.165449 3.407529 1.086669 3.876380 2.143831 3.393946 5.369493 2.299876 4.068359 4.056595 3.850766 4.277889 5.552074 5.958262 5.212269 5.965034 0.000000 5.239763 4.662868 5.695125 5.660134 6.910282 6.993453 3.401581 3.875846 2.153980 3.400235 1.086076 2.154112 4.644233 4.617275 5.527353 6.109018 5.765682 5.685235 7.027740 7.831009 7.396789 7.790609 2.464660 0.000000 4.550394 5.390347 6.199024 6.155380 7.131029 7.419743 3.878190 3.407200 3.394329 2.164776 2.144525 1.086763 2.707415 5.824844 5.773447 6.929677 6.538856 5.775258 6.863669 8.101745 8.123519 8.010322 4.279460 2.465613 0.000000 2.846786 5.249318 5.765037 5.327781 5.953835 6.257106 4.145354 2.832244 4.784361 2.140781 4.410330 3.208975 1.095088 6.168379 5.402204 6.813686 5.981160 4.477991 5.236996 6.913644 7.259763 6.420449 5.852366 5.301859 3.455729 0.000000 2.846828 5.249470 5.372985 5.728432 5.752964 6.461882 4.145807 2.832403 4.784937 2.140768 4.410805 3.209250 1.095083 6.168953 4.700946 6.347924 6.559521 5.109205 5.031432 6.573685 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6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13219 0.85952 0.94074 0.89012 1.19033 0.99576 1.31071 0.39318 0.18431 0.52704 1.17427 0.81399 0.72224 0.63832 0.86785 0.92193 0.85731 0.02059 0.16263 0.04694 1.17428 0.81418 0.72727 0.62317 0.89386 0.88959 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0.52151 0.25133 0.52135 0.24203 0.51316 0.25505 0.51321 0.25456 0.51259 0.23167 0.49188 0.13937 -1.2305 1.4288 0.0620 1.8866 -75.1689 -69.3051 -81.9833 -4.9305 -0.1529 0.6026 0.3168 6.1807 -6.4975 -4.9305 -0.1529 0.6026 -39.2015 0.3446 0.0423 -14.2989 -3.4151 -0.6419 1.4034 2.1200 0.7236 0.6551 -2303.9657 -716.0864 -298.3359 4.5568 -7.8598 16.5814 3.0938 0.8982 -0.1186 -509.6269 -467.8257 -185.6003 4.8061 2.6617 -1.4108 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 0 160.12779999999998 0.000000 2.887267 0.000000 3.063106 1.577272 0.000000 3.120664 1.563748 2.488061 0.000000 3.558847 2.509955 1.559842 2.423385 0.000000 3.995780 2.443997 2.467242 1.546862 1.551552 0.000000 2.421589 1.521639 2.617101 2.601498 3.766443 3.824606 0.000000 1.415668 2.583443 3.238228 3.253265 4.186531 4.443925 1.423323 0.000000 3.702665 2.551261 3.714484 3.672482 4.990587 4.928219 1.416743 2.420796 0.000000 2.462794 3.899048 4.576198 4.580158 5.592339 5.847894 2.495131 1.422345 2.830613 0.000000 4.225987 3.862633 4.916547 4.878233 6.213730 6.216790 2.474167 2.810570 1.412350 2.456624 0.000000 3.738934 4.380047 5.258666 5.239341 6.456529 6.594789 2.858559 2.435857 2.439550 1.415123 1.411210 0.000000 2.909765 5.135573 5.589393 5.609108 6.410427 6.776500 3.879526 2.554091 4.350782 1.520272 3.856466 2.559154 0.000000 3.963270 1.108436 2.185287 2.166032 3.116186 2.839384 2.125107 3.451037 2.564619 4.619898 3.976354 4.806991 5.982332 0.000000 2.547710 2.225150 1.102269 3.185520 2.208708 3.338563 2.662982 2.845727 3.811998 4.060136 4.785101 4.877943 4.900061 3.002538 0.000000 4.073726 2.210788 1.105667 3.297458 2.217035 3.089255 3.225691 4.052376 4.008913 5.287960 5.241166 5.772229 6.388696 2.303424 1.780018 0.000000 3.941222 2.225322 3.441066 1.105213 3.422634 2.233313 3.039173 3.830796 3.776723 5.002276 4.947681 5.455886 6.105478 2.407894 4.191562 4.093258 0.000000 2.439043 2.196076 2.939193 1.104195 2.772136 2.183822 2.733875 2.871768 3.955323 4.132716 4.946704 5.010391 4.930580 3.062911 3.306300 3.938194 1.790581 0.000000 3.125129 3.087804 2.192511 2.820128 1.105903 2.181080 4.050467 4.088609 5.404826 5.433066 6.484809 6.488721 6.005864 3.923281 2.353884 3.041303 3.881251 2.724025 0.000000 4.567495 3.406746 2.232173 3.406391 1.105220 2.226890 4.716357 5.196021 5.851279 6.582129 7.106352 7.410988 7.387235 3.792437 2.843143 2.418114 4.307523 3.844315 1.785671 0.000000 4.923477 2.803428 2.881571 2.191157 2.196889 1.108770 4.291843 5.166216 5.172171 6.551234 6.543226 7.125668 7.615724 2.758283 3.918684 3.133931 2.505355 3.094573 3.085925 2.478073 0.000000 4.472463 3.438778 3.443258 2.224874 2.228578 1.105284 4.695135 5.123263 5.846120 6.492717 7.073671 7.342071 7.266666 3.889599 4.181763 4.117465 2.713833 2.493269 2.457871 2.731068 1.786960 0.000000 4.580985 2.730106 3.916933 3.860280 5.172578 4.976585 2.164072 3.414381 1.096928 3.927540 2.175941 3.433273 5.447703 2.273313 4.252807 3.971837 3.796361 4.405281 5.780284 5.918960 4.980540 5.950441 0.000000 5.320988 4.730788 5.809101 5.761475 7.145705 7.088566 3.461216 3.905635 2.179861 3.448066 1.095076 2.178637 4.736151 4.644373 5.736963 6.000391 5.705106 5.920413 7.494647 7.992611 7.302057 7.971333 2.507910 0.000000 4.627493 5.476641 6.321997 6.302175 7.520880 7.674254 3.955154 3.429490 3.436551 2.170565 2.180059 1.096599 2.758230 5.880786 5.876304 6.815229 6.479117 6.016073 7.502089 8.472693 8.217287 8.393683 4.343323 2.514651 0.000000 2.924665 5.361701 5.883045 5.521537 6.467876 6.688180 4.253642 2.901913 4.877913 2.197144 4.516156 3.300775 1.109671 6.275223 5.279961 6.799279 5.966583 4.685201 5.957633 7.487661 7.601330 7.021910 5.954395 5.419546 3.528303 0.000000 2.924581 5.366437 5.502713 5.922391 6.295585 6.900447 4.256312 2.903804 4.879236 2.197718 4.516504 3.300594 1.109736 6.272313 4.649710 6.271165 6.580102 5.245573 5.798398 7.183589 7.774208 7.390053 5.955569 5.418976 3.526972 1.793224 0.000000 3.995560 6.030126 6.556082 6.566307 7.461448 7.798162 4.662071 3.464299 4.856615 2.167955 4.055824 2.647322 1.102421 6.787111 5.866282 7.287155 6.973734 5.926237 7.094131 8.433089 8.596607 8.311175 5.933960 4.743254 2.383269 1.774958 1.774763 0.000000 0.989408 3.872214 3.969541 4.029782 4.378778 4.867109 3.257884 1.989166 4.407700 2.497412 4.675869 3.901408 2.380320 4.938619 3.313985 4.958725 4.803253 3.218363 3.774828 5.340197 5.843375 5.223567 5.371459 5.755663 4.615617 2.255675 2.250905 3.477771 0.000000 1.5407339 0.5221247 0.4363977 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5803 LenP2D= 19882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.64D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -541.050648211676 -541.142242556591 -0.091594344915 -541.350412547630 -0.208169991039 -541.352968593111 -0.002556045481 -541.357020042946 -0.004051449835 -541.357466885617 -0.000446842671 -541.357480988618 -0.000014103001 -541.357483603862 -0.000002615244 -541.357609212655 -0.000125608793 -541.357609453223 -0.000000240567 -541.357609474553 -0.000000021330 -541.357609559518 -0.000000084965 -541.357609562081 -0.000000002563 -541.357609562242 -0.000000000161 -541.357609562277 -0.000000000035 -541.357609562275 0.000000000003 -541.357609562 16 5.394520441040e+02 -2.876512842050e+03 9.873553688571e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431106. IVT= 99608 IEndB= 99608 NGot= 4160749568 MDV= 4073483755 LenX= 4073483755 LenY= 4073457070 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.84108978e-01 5.62114962e-01 2.43954158e-02 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 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 1 1 0.031392748 0.011652063 -0.000737614 -0.011203651 -0.002092662 0.001481675 0.003148922 0.001867174 -0.011309831 0.005499502 -0.005743609 0.015925554 0.010850996 0.008522491 -0.009106253 0.007147577 0.005412141 0.006140060 0.027391384 -0.013625622 -0.001546400 -0.018161602 -0.014929157 -0.000117256 -0.005948179 -0.002870484 -0.000162932 -0.020039224 0.004031962 0.000339339 -0.009380576 -0.011544498 -0.000039878 -0.004792420 -0.007921199 -0.000197693 -0.001902795 0.004555876 0.000145768 -0.003284770 -0.005031058 0.001012342 -0.005799786 0.001064536 -0.002398663 0.002317038 -0.004356984 -0.004037754 -0.001131897 -0.005226496 0.005398679 -0.006031254 0.003924172 -0.002257935 -0.004032068 0.003957511 0.001477647 0.006441069 0.002316913 -0.005130404 0.005724169 -0.004944731 -0.000764240 0.004872056 0.003753181 0.005194029 0.005667358 -0.003992184 -0.000111822 -0.004245333 -0.005227261 -0.000108208 -0.005753267 0.003657781 0.000090772 0.001339278 0.008740241 0.006099493 0.001191004 0.009084210 -0.005650509 -0.003284858 -0.000545939 0.000015142 -0.007991421 0.015511632 0.000356891 0.031392748 0.007977857 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -541.370579280847 -541.370590076076 -0.000010795230 -541.370589949083 0.000000126993 -541.370590116425 -0.000000167342 -541.370590120000 -0.000000003574 -541.370590120810 -0.000000000811 -541.370590120894 -0.000000000083 -541.370590120909 -0.000000000015 -541.370590121 8 5.384944501105e+02 -2.838434790062e+03 9.689000638246e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431106. IVT= 99608 IEndB= 99608 NGot= 4160749568 MDV= 4073483755 LenX= 4073483755 LenY= 4073457070 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 -18.788279 -9.956753 -9.913197 -9.906782 -9.903535 -9.899371 -9.895031 -9.893895 -9.892495 -9.876533 -9.874174 -9.873349 -9.872866 -0.964908 -0.773522 -0.742033 -0.702120 -0.671821 -0.629482 -0.619865 -0.612434 -0.545832 -0.535638 -0.494838 -0.486373 -0.479451 -0.427501 -0.421868 -0.403186 -0.398897 -0.388684 -0.370013 -0.359918 -0.352821 -0.346288 -0.337615 -0.335318 -0.312135 -0.302672 -0.293276 -0.279630 -0.278289 -0.275930 -0.271225 -0.261365 -0.255414 -0.208217 -0.187580 -0.027106 -0.021418 0.029048 0.088116 0.096706 0.100824 0.105320 0.114185 0.123783 0.126559 0.140777 0.141574 0.147416 0.149628 0.153838 0.165650 0.171754 0.174273 0.184492 0.191437 0.204713 0.213617 0.221688 0.223529 0.235371 0.240655 0.249896 0.257191 0.262292 0.266537 0.272621 0.294315 0.298792 0.305353 0.311455 0.322282 0.327214 0.332044 0.350875 0.355176 0.371259 0.371845 0.382536 0.389241 0.397197 0.408268 0.416867 0.421277 0.436194 0.441576 0.449866 0.458800 0.467818 0.470297 0.480610 0.502483 0.522320 0.528157 0.538732 0.541107 0.562921 0.573149 0.611745 0.621148 0.638332 0.666740 0.685503 0.725760 0.764132 0.771990 0.798227 0.839945 0.876645 0.925473 0.930398 0.935685 0.960690 0.968527 0.988905 1.003245 1.028390 1.044188 1.054588 1.068553 1.087277 1.098109 1.126625 1.141053 1.174638 1.185065 1.199489 1.210584 1.239241 1.255489 1.264375 1.311808 1.338882 1.437885 1.446353 1.500796 1.767808 22.324043 22.532086 22.562506 22.596795 22.624473 22.627605 22.661223 22.688426 22.694128 22.703180 22.725440 22.799823 41.540102 29.116684 15.954975 15.954912 15.956096 15.954450 15.955129 15.954700 15.955791 15.957880 15.958390 15.958646 15.957988 15.957550 2.564872 1.533202 1.336426 1.476087 1.638882 1.523312 1.396643 1.522520 1.620863 1.478909 1.284737 1.389448 1.500212 1.166474 1.183553 1.107978 1.161832 0.958160 1.339893 1.081468 1.038779 1.264052 1.362176 1.432714 1.777684 1.438135 1.478648 1.206453 1.272157 1.262329 1.540308 1.253361 1.233514 1.219451 1.608807 1.461109 1.569631 1.465595 1.215196 1.136655 1.544334 1.147991 1.208328 0.997363 1.118914 1.169009 1.093902 1.175738 1.210304 1.130761 1.661308 1.059412 1.319757 1.250936 1.581691 1.358399 1.507221 1.279114 1.217645 1.298288 1.368534 1.217487 1.327459 1.268509 1.270829 1.267715 1.301224 1.339320 1.516781 1.348345 1.291795 1.507931 1.829261 1.458621 1.767124 1.883085 1.841088 1.549425 1.963114 1.653062 1.931681 1.807767 1.917135 1.769553 2.204540 1.795894 2.400297 2.049753 2.452553 2.088081 2.254575 1.965823 2.074808 1.736730 1.979154 2.104987 2.020750 1.683451 2.634125 2.787868 2.165845 2.268506 2.774119 2.510367 2.601658 2.297596 2.217851 2.928743 3.056692 2.921721 3.005448 3.044767 3.046821 3.000056 2.851606 3.070126 2.746143 2.671112 2.711825 2.636571 2.638681 2.850557 2.864460 2.632863 2.780741 2.966077 2.720912 2.801404 2.734437 2.762711 2.764065 2.774142 2.848904 2.828516 2.986608 5.086888 57.410941 57.415944 57.410552 57.411862 57.398929 57.408976 57.399968 57.371388 57.397029 57.390056 57.388400 57.383556 105.844728 5.384944501105D+02 PT1320S Tue Jun 6 20:14:37 2017 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 29 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 H H -0.423918 -0.226068 -0.474746 -0.483567 -0.442431 -0.441038 0.418177 0.017632 -0.479990 0.313444 -0.242456 -0.442858 -0.888559 0.226058 0.229091 0.211280 0.213108 0.250197 0.235262 0.212778 0.201150 0.220440 0.244726 0.227159 0.236617 0.231787 0.232233 0.255744 0.368750 0.00000 -9.89937 -9.89503 -9.89389 -9.89250 -9.87653 -9.87417 -9.87335 -9.87287 -0.96491 -0.77352 -0.74203 -0.70212 -0.67182 -0.62948 -0.61986 -0.61243 -0.54583 -0.53564 -0.49484 -0.48637 -0.47945 -0.42750 -0.42187 -0.40319 -0.39890 -0.38868 -0.37001 -0.35992 -0.35282 -0.34629 -0.33762 -0.33532 -0.31214 -0.30267 -0.29328 -0.27963 -0.27829 -0.27593 -0.27122 -0.26136 -0.25541 -0.20822 -0.18758 -0.02711 -0.02142 0.02905 0.08812 0.09671 0.10082 0.10532 0.11418 0.12378 0.12656 0.14078 0.14157 0.14742 0.14963 0.15384 0.16565 0.17175 0.17427 0.18449 0.19144 0.20471 0.21362 0.22169 0.22353 0.23537 0.24065 0.24990 0.25719 0.26229 0.26654 0.27262 0.29432 0.29879 0.30535 0.31145 0.32228 0.32721 0.33204 0.35088 0.35518 0.37126 0.37184 0.38254 0.38924 0.39720 0.40827 0.41687 0.42128 0.43619 0.44158 0.44987 0.45880 0.46782 0.47030 0.48061 0.50248 0.52232 0.52816 0.53873 0.54111 0.56292 0.57315 0.61174 0.62115 0.63833 0.66674 0.68550 0.72576 0.76413 0.77199 0.79823 0.83994 0.87664 0.92547 0.93040 0.93569 0.96069 0.96853 0.98891 1.00324 1.02839 1.04419 1.05459 1.06855 1.08728 1.09811 1.12662 1.14105 1.17464 1.18507 1.19949 1.21058 1.23924 1.25549 1.26438 1.31181 1.33888 1.43788 1.44635 1.50080 1.76781 22.32404 22.53209 22.56251 22.59679 22.62447 22.62760 22.66122 22.68843 22.69413 22.70318 22.72544 22.79982 41.54010 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 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 -18.78828 -9.95675 -9.91320 -9.90678 -9.90354 -9.89937 -9.89503 -9.89389 -9.89250 -9.87653 -9.87417 -9.87335 -9.87287 -0.96491 -0.77352 -0.74203 -0.70212 -0.67182 -0.62948 -0.61986 -0.61243 -0.54583 -0.53564 -0.49484 -0.48637 -0.47945 -0.42750 -0.42187 -0.40319 -0.39890 -0.38868 -0.37001 -0.35992 -0.35282 -0.34629 -0.33762 -0.33532 -0.31214 -0.30267 -0.29328 -0.27963 -0.27829 -0.27593 -0.27122 -0.26136 -0.25541 -0.20822 -0.18758 -0.02711 -0.02142 0.02905 0.08812 0.09671 0.10082 0.10532 0.11418 0.12378 0.12656 0.14078 0.14157 0.14742 0.14963 0.15384 0.16565 0.17175 0.17427 0.18449 0.19144 0.20471 0.21362 0.22169 0.22353 0.23537 0.24065 0.24990 0.25719 0.26229 0.26654 0.27262 0.29432 0.29879 0.30535 0.31145 0.32228 0.32721 0.33204 0.35088 0.35518 0.37126 0.37184 0.38254 0.38924 0.39720 0.40827 0.41687 0.42128 0.43619 0.44158 0.44987 0.45880 0.46782 0.47030 0.48061 0.50248 0.52232 0.52816 0.53873 0.54111 0.56292 0.57315 0.61174 0.62115 0.63833 0.66674 0.68550 0.72576 0.76413 0.77199 0.79823 0.83994 0.87664 0.92547 0.93040 0.93569 0.96069 0.96853 0.98891 1.00324 1.02839 1.04419 1.05459 1.06855 1.08728 1.09811 1.12662 1.14105 1.17464 1.18507 1.19949 1.21058 1.23924 1.25549 1.26438 1.31181 1.33888 1.43788 1.44635 1.50080 1.76781 22.32404 22.53209 22.56251 22.59679 22.62447 22.62760 22.66122 22.68843 22.69413 22.70318 22.72544 22.79982 41.54010 0.58057 -0.00001 0.00001 0.00000 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0.24703 -0.28973 -0.11441 0.19542 -0.08645 -0.10531 -0.05080 -0.47315 -0.32269 0.16649 -0.13963 0.00430 0.36520 0.14374 -0.09347 -0.79638 -0.27477 0.04287 0.08171 -0.81463 -0.52745 0.18685 -0.16091 -1.18679 2.02517 0.08573 -0.20007 -0.15319 0.09383 0.05892 0.23408 0.24839 -0.17319 -0.00999 -0.11889 0.26110 0.05785 0.98075 -0.44133 0.06604 0.05092 0.28053 -0.87578 0.00440 0.15213 0.03672 -0.21426 0.39210 -0.01672 -0.02184 0.01014 0.02870 -0.02272 -0.01503 -0.04048 -0.00925 0.03059 0.00925 -0.01009 0.01831 -0.01625 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13230 0.85944 0.94491 0.90947 1.16421 0.97961 1.31161 0.39949 0.20522 0.53618 1.17433 0.81400 0.72078 0.65692 0.85371 0.91358 0.84917 0.00668 0.15619 0.06109 1.17433 0.81421 0.72472 0.64559 0.87124 0.89579 0.87799 0.12627 0.16690 0.16237 1.17432 0.81420 0.72521 0.63824 0.85273 0.92058 0.87694 0.08843 0.22372 0.16037 1.17433 0.81427 0.72669 0.61172 0.88159 0.90392 0.86043 0.16276 0.18341 0.11796 1.17433 0.81424 0.72649 0.61454 0.87659 0.90403 0.86604 0.12796 0.19555 0.12547 1.17437 0.81390 0.75503 0.39290 0.91405 0.90014 0.77823 -0.14120 -0.22914 0.22270 1.17443 0.81373 0.76272 0.42621 0.89106 0.81359 0.82728 0.04811 0.05284 0.21451 1.17440 0.81403 0.75206 0.55819 0.92190 0.92520 0.76437 0.10919 0.17820 0.26090 1.17433 0.81399 0.74668 0.38802 0.89675 0.89882 0.80610 -0.21088 -0.07611 0.23975 1.17438 0.81416 0.75125 0.51364 0.91813 0.92471 0.77302 0.02947 0.09254 0.25275 1.17440 0.81405 0.75196 0.55104 0.92962 0.91043 0.77022 0.18619 0.07155 0.25657 1.17419 0.81432 0.71821 0.75258 0.92315 0.89017 0.91815 0.28485 0.18840 0.21318 0.52018 0.26486 0.51542 0.24750 0.51733 0.27306 0.51608 0.26449 0.51289 0.24689 0.51470 0.26801 0.51590 0.27718 0.51491 0.28969 0.51546 0.26983 0.51679 0.24912 0.51636 0.26000 0.51668 0.25366 0.50726 0.26008 0.50730 0.26077 0.50981 0.23985 0.48431 0.14964 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 29 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 H H -0.442439 -0.206453 -0.459398 -0.474732 -0.437084 -0.425232 0.419005 -0.024473 -0.458448 0.322561 -0.244050 -0.416036 -0.877189 0.214958 0.237079 0.209607 0.219433 0.240222 0.217287 0.206921 0.195395 0.214713 0.234085 0.223643 0.229660 0.232660 0.231924 0.250332 0.366049 0.00000 -5.37513667e-01 5.12244701e-01 9.60761188e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3662 1.3020 0.0244 1.8874 -74.0244 -69.2792 -82.5677 -5.0611 -0.2093 0.3533 1.2660 6.0112 -7.2772 -5.0611 -0.2093 0.3533 -39.8372 1.5908 -0.4515 -16.6066 -0.6799 -0.6175 3.0240 1.2546 0.1635 1.0986 -2514.7367 -707.6753 -304.7919 19.5565 -8.2130 20.1938 8.6791 -0.1079 7.2766 -541.1725 -506.7935 -186.9315 8.3052 1.6328 0.0199 0 -541.3705901 6.705E-9 4.445E-5 0.9412642,4.4691745,-5.4104388,-3.7627814,-0.1556292,0.2626881 C01 [X(C12H16O1)] -0.5375137 0.5122447 0.0096076 @ 0.000120699 0.000158894 -0.000004684 -0.000013815 -0.000047284 -0.000047805 0.000021143 -0.000004170 -0.000035075 0.000012803 0.000043969 0.000023312 -0.000032420 0.000068820 -0.000008145 -0.000023966 -0.000052984 0.000001133 0.000051139 0.000104169 0.000037681 -0.000149932 -0.000241710 -0.000012235 -0.000034261 -0.000042224 0.000023879 0.000026985 0.000066792 0.000000677 0.000030653 0.000005067 0.000010579 -0.000004826 -0.000021966 0.000016933 0.000001743 -0.000033263 -0.000010003 0.000001713 0.000020246 0.000004687 0.000012349 -0.000009211 0.000010915 -0.000001369 0.000001832 0.000003520 0.000005922 0.000013789 0.000002030 0.000007723 0.000000914 -0.000007332 0.000005527 -0.000005812 -0.000025120 -0.000016830 -0.000020095 0.000001222 0.000007609 0.000026369 0.000009360 -0.000014095 0.000021476 -0.000009360 0.000004346 0.000003969 0.000009157 0.000006841 -0.000004226 0.000019087 0.000006327 -0.000010416 0.000007347 -0.000011450 -0.000010509 -0.000009469 -0.000010464 -0.000017367 -0.000000381 0.000000602 0.000000533 -0.000003055 -0.000010697 -0.000015602 -0.000008856 160.12779999999998 Gaussian 09 GINC-KIMIK2024 CBGUSER 000074135 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16117.inp" -scrdir="/scratch/" chk=000074135-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000074135 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 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 1 1 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 1.0078250 1.0078250 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 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 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| 0.000339 0.000069 0.035851 0.009027 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.664559e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 789.6696771461 162 376 162 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 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 0 160.12779999999998 0.000000 2.887268 0.000000 3.063106 1.577272 0.000000 3.120664 1.563748 2.488061 0.000000 3.558847 2.509955 1.559842 2.423385 0.000000 3.995780 2.443997 2.467242 1.546863 1.551551 0.000000 2.421588 1.521639 2.617101 2.601498 3.766443 3.824606 0.000000 1.415668 2.583443 3.238228 3.253264 4.186530 4.443924 1.423322 0.000000 3.702665 2.551262 3.714485 3.672482 4.990588 4.928220 1.416744 2.420795 0.000000 2.462794 3.899048 4.576198 4.580158 5.592339 5.847894 2.495131 1.422345 2.830612 0.000000 4.225986 3.862633 4.916547 4.878233 6.213731 6.216791 2.474167 2.810570 1.412350 2.456623 0.000000 3.738934 4.380047 5.258666 5.239341 6.456529 6.594790 2.858559 2.435858 2.439550 1.415123 1.411210 0.000000 2.909765 5.135574 5.589393 5.609109 6.410427 6.776501 3.879527 2.554092 4.350783 1.520273 3.856465 2.559154 0.000000 3.963271 1.108436 2.185287 2.166032 3.116186 2.839385 2.125107 3.451037 2.564620 4.619897 3.976354 4.806991 5.982332 0.000000 2.547710 2.225151 1.102269 3.185520 2.208708 3.338563 2.662982 2.845727 3.811999 4.060136 4.785101 4.877943 4.900061 3.002539 0.000000 4.073727 2.210788 1.105667 3.297458 2.217036 3.089256 3.225691 4.052376 4.008914 5.287961 5.241166 5.772229 6.388697 2.303425 1.780018 0.000000 3.941223 2.225322 3.441066 1.105213 3.422634 2.233314 3.039174 3.830795 3.776724 5.002276 4.947681 5.455887 6.105478 2.407895 4.191562 4.093258 0.000000 2.439043 2.196077 2.939193 1.104195 2.772136 2.183822 2.733876 2.871768 3.955323 4.132717 4.946704 5.010392 4.930581 3.062911 3.306301 3.938194 1.790581 0.000000 3.125130 3.087804 2.192511 2.820129 1.105904 2.181080 4.050466 4.088609 5.404826 5.433066 6.484809 6.488722 6.005865 3.923282 2.353884 3.041303 3.881251 2.724025 0.000000 4.567495 3.406746 2.232173 3.406391 1.105220 2.226889 4.716357 5.196021 5.851280 6.582129 7.106353 7.410988 7.387236 3.792437 2.843143 2.418114 4.307523 3.844315 1.785671 0.000000 4.923477 2.803428 2.881570 2.191157 2.196889 1.108771 4.291843 5.166216 5.172172 6.551233 6.543226 7.125669 7.615725 2.758283 3.918685 3.133931 2.505354 3.094573 3.085926 2.478073 0.000000 4.472464 3.438778 3.443257 2.224875 2.228578 1.105284 4.695135 5.123263 5.846121 6.492717 7.073671 7.342071 7.266666 3.889599 4.181763 4.117466 2.713833 2.493269 2.457871 2.731068 1.786961 0.000000 4.580985 2.730105 3.916932 3.860280 5.172578 4.976585 2.164072 3.414381 1.096928 3.927539 2.175941 3.433273 5.447703 2.273312 4.252807 3.971837 3.796361 4.405281 5.780284 5.918960 4.980540 5.950441 0.000000 5.320988 4.730788 5.809101 5.761475 7.145706 7.088566 3.461216 3.905635 2.179861 3.448065 1.095077 2.178638 4.736151 4.644373 5.736963 6.000391 5.705106 5.920414 7.494647 7.992611 7.302057 7.971333 2.507910 0.000000 4.627492 5.476641 6.321997 6.302174 7.520880 7.674254 3.955153 3.429490 3.436550 2.170564 2.180058 1.096598 2.758230 5.880786 5.876303 6.815229 6.479117 6.016073 7.502089 8.472693 8.217287 8.393683 4.343323 2.514650 0.000000 2.924665 5.361701 5.883046 5.521537 6.467877 6.688180 4.253642 2.901913 4.877913 2.197144 4.516156 3.300775 1.109672 6.275223 5.279961 6.799280 5.966583 4.685201 5.957633 7.487661 7.601331 7.021910 5.954395 5.419546 3.528303 0.000000 2.924581 5.366437 5.502713 5.922391 6.295585 6.900447 4.256312 2.903805 4.879236 2.197719 4.516503 3.300594 1.109737 6.272313 4.649709 6.271165 6.580102 5.245573 5.798397 7.183589 7.774208 7.390053 5.955568 5.418976 3.526972 1.793225 0.000000 3.995560 6.030127 6.556082 6.566308 7.461448 7.798162 4.662071 3.464299 4.856615 2.167955 4.055824 2.647322 1.102421 6.787111 5.866282 7.287155 6.973735 5.926237 7.094132 8.433089 8.596608 8.311176 5.933960 4.743254 2.383269 1.774958 1.774763 0.000000 0.989408 3.872214 3.969541 4.029782 4.378778 4.867109 3.257884 1.989166 4.407700 2.497412 4.675869 3.901408 2.380321 4.938619 3.313984 4.958725 4.803253 3.218363 3.774828 5.340197 5.843375 5.223567 5.371459 5.755663 4.615617 2.255676 2.250905 3.477771 0.000000 C12H16O 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 0 160.12779999999998 1.5407341 0.5221247 0.4363976 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= 6105 NPrTT= 30702 LenC2= 5803 LenP2D= 19882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.64D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -541.092685833855 -541.172065576024 -0.079379742169 -541.359929261104 -0.187863685080 -541.363805406997 -0.003876145893 -541.369745969969 -0.005940562972 -541.370293901874 -0.000547931905 -541.370312288618 -0.000018386743 -541.370316145699 -0.000003857082 -541.370605382301 -0.000289236602 -541.370605557871 -0.000000175570 -541.370605636712 -0.000000078841 -541.370605717493 -0.000000080782 -541.370605725070 -0.000000007577 -541.370605725416 -0.000000000346 -541.370605725444 -0.000000000028 -541.370605725457 -0.000000000013 -541.370605725 16 5.384944092179e+02 -2.838434682570e+03 9.688999904810e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 939524096 MDV= 852258335 LenX= 852258335 LenY= 852231650 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339997. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.08D-15 1.11D-09 XBig12= 2.46D+02 8.42D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.08D-15 1.11D-09 XBig12= 6.53D+01 1.51D+00. 87 vectors produced by pass 2 Test12= 6.08D-15 1.11D-09 XBig12= 1.68D-01 5.84D-02. 87 vectors produced by pass 3 Test12= 6.08D-15 1.11D-09 XBig12= 2.46D-05 4.58D-04. 43 vectors produced by pass 4 Test12= 6.08D-15 1.11D-09 XBig12= 5.35D-09 7.22D-06. 5 vectors produced by pass 5 Test12= 6.08D-15 1.11D-09 XBig12= 6.18D-13 6.16D-08. 2 vectors produced by pass 6 Test12= 6.08D-15 1.11D-09 XBig12= 4.18D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 398 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.761 -2.360 135.154 0.149 0.966 86.024 271.081 -8.289 266.240 1.091 4.464 134.340 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1383.200S Tue Jun 6 20:20:42 2017 -18.78828 -9.95675 -9.91320 -9.90678 -9.90354 -9.89937 -9.89503 -9.89390 -9.89250 -9.87653 -9.87418 -9.87335 -9.87286 -0.96491 -0.77352 -0.74203 -0.70212 -0.67182 -0.62948 -0.61986 -0.61244 -0.54583 -0.53564 -0.49484 -0.48637 -0.47945 -0.42750 -0.42187 -0.40319 -0.39890 -0.38868 -0.37001 -0.35992 -0.35282 -0.34629 -0.33762 -0.33532 -0.31214 -0.30267 -0.29328 -0.27963 -0.27829 -0.27593 -0.27123 -0.26136 -0.25541 -0.20822 -0.18758 -0.02711 -0.02142 0.02905 0.08812 0.09671 0.10082 0.10532 0.11419 0.12378 0.12656 0.14078 0.14157 0.14742 0.14963 0.15384 0.16564 0.17176 0.17427 0.18450 0.19144 0.20471 0.21362 0.22169 0.22352 0.23537 0.24066 0.24989 0.25719 0.26229 0.26653 0.27262 0.29431 0.29879 0.30536 0.31145 0.32228 0.32721 0.33204 0.35088 0.35517 0.37126 0.37183 0.38253 0.38924 0.39719 0.40827 0.41686 0.42127 0.43619 0.44157 0.44987 0.45880 0.46782 0.47029 0.48061 0.50248 0.52232 0.52815 0.53872 0.54111 0.56292 0.57314 0.61174 0.62115 0.63833 0.66673 0.68551 0.72576 0.76414 0.77199 0.79824 0.83995 0.87664 0.92547 0.93040 0.93568 0.96069 0.96853 0.98891 1.00325 1.02839 1.04418 1.05459 1.06855 1.08728 1.09811 1.12662 1.14105 1.17464 1.18506 1.19948 1.21058 1.23924 1.25549 1.26437 1.31180 1.33888 1.43788 1.44635 1.50079 1.76780 22.32404 22.53209 22.56251 22.59679 22.62447 22.62760 22.66122 22.68843 22.69413 22.70318 22.72544 22.79982 41.54010 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 29 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 H H -0.442423 -0.206506 -0.459338 -0.474608 -0.437157 -0.425220 0.418840 -0.024423 -0.458407 0.322555 -0.244053 -0.415999 -0.877196 0.214963 0.237068 0.209606 0.219413 0.240188 0.217304 0.206935 0.195388 0.214704 0.234088 0.223646 0.229656 0.232668 0.231929 0.250329 0.366050 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.076373 0.008457 -0.012664 -0.015006 -0.012918 -0.015128 0.418840 -0.024423 -0.224319 0.322555 -0.020406 -0.186343 -0.162272 0.00000 -5.56570368e-01 -4.91043900e-01 -2.23451766e-02 1.64760785e+02 -2.36035644e+00 1.35154066e+02 1.49074158e-01 9.66408845e-01 8.60237069e+01 -18.1425 -8.6403 -0.0005 0.0007 0.0007 9.7162 35.2946 69.0760 87.0868 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 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|A|A|A 31.5289 69.0406 87.0537 152.5723 169.2439 187.1433 238.2187 251.5765 294.3021 296.9792 315.7788 336.2762 424.3596 498.6727 534.3593 539.5284 565.1197 587.6375 593.6875 673.4864 742.9483 777.6945 789.5856 818.5021 846.6329 858.1819 899.3700 902.1096 926.8298 945.3280 956.6779 964.5793 1005.7947 1019.7238 1041.3271 1054.4914 1070.8156 1085.0449 1142.2931 1155.2728 1167.7900 1173.6268 1212.5703 1222.8841 1233.3222 1257.3457 1269.6746 1278.5016 1293.0786 1299.2548 1304.2797 1309.1421 1352.9274 1388.8964 1399.0284 1445.2952 1459.8667 1461.8474 1467.7752 1471.2048 1479.0293 1483.4947 1490.0904 1599.0344 1618.2082 2948.2879 2974.6966 2979.1079 2996.4174 3006.2685 3010.4173 3014.7180 3048.2062 3058.4258 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