Gaussian 09 GINC-KIMIK2125 CBGUSER 000026436 EM64L-G09RevD.01 28-Apr-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 224.1699999999999 0 1 AuxInfo=1/0/N:18,17,16,14,15,11,12,7,8,9,10,5,3,6,4,13,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1/rA:34OO1C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s3;s4s7;s4s8;s6;s6;s1s2s5;s11;s12;s14s15;s1;s17;s5;s5;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10183.inp" -scrdir="/scratch/" chk=000026436.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 000026436 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 16 16 12 12 12 12 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 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 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 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 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 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 14 14 15 15 16 17 17 17 18 18 18 13 17 13 5 7 8 6 9 10 13 19 20 11 12 9 21 10 22 23 24 14 25 15 26 16 27 16 28 29 18 30 31 32 33 34 1.3667 1.4313 1.2235 1.4913 1.395 1.3949 1.447 1.3948 1.395 1.5164 1.0968 1.097 1.395 1.3948 1.3949 1.0868 1.3948 1.0869 1.0875 1.0875 1.3948 1.0876 1.395 1.0875 1.3947 1.0862 1.3948 1.0861 1.086 1.5138 1.0956 1.0957 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 13 5 5 7 6 6 9 3 3 3 13 13 19 4 4 11 3 3 9 3 3 10 4 4 7 4 4 8 6 6 14 6 6 15 1 1 2 11 11 16 12 12 16 14 14 15 1 1 1 18 18 30 17 17 17 32 32 33 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 7 8 8 9 10 10 13 19 20 19 20 20 11 12 12 9 21 21 10 22 22 7 23 23 8 24 24 14 25 25 15 26 26 2 5 5 16 27 27 16 28 28 15 29 29 18 30 31 30 31 31 32 33 34 33 34 34 115.5002 120.0152 119.9904 119.9944 120.0103 119.9841 120.0056 113.5128 109.8219 109.6463 108.1878 108.2658 107.1982 119.9911 120.0111 119.9978 119.9994 120.7083 119.2922 120.0062 120.7131 119.2805 119.9992 120.9432 119.0576 119.9952 120.9432 119.0616 119.9986 120.9465 119.0549 119.994 120.9577 119.0483 125.7849 109.3219 124.8932 120.0049 120.0052 119.9899 120.0048 120.0037 119.9915 119.9999 119.9992 120.0009 109.0083 109.4596 109.462 109.743 109.7431 109.4106 110.9589 110.6086 110.6031 108.8427 108.8451 106.8681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 13 13 13 7 7 7 8 8 8 5 5 8 8 5 5 7 7 9 9 10 10 6 6 10 10 6 6 9 9 3 3 19 19 20 20 4 4 12 12 4 4 11 11 3 3 21 21 3 3 22 22 6 6 25 25 6 6 26 26 11 11 27 27 12 12 28 28 1 1 1 30 30 30 31 31 31 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 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 13 13 17 17 17 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 2 5 18 30 31 13 19 20 13 19 20 9 21 9 21 10 22 10 22 11 12 11 12 7 23 7 23 8 24 8 24 1 2 1 2 1 2 14 25 14 25 15 26 15 26 4 23 4 23 4 24 4 24 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 29 32 33 34 32 33 34 32 33 34 -0.0117 -179.942 -179.9962 -59.9535 59.9595 -90.013 31.2294 148.7719 89.9951 -148.7625 -31.22 -179.9742 0.1469 0.0177 -179.8612 179.9797 -0.1515 -0.0122 179.8566 -89.9701 90.0029 90.0524 -89.9746 -179.9616 -0.0174 0.0158 179.9601 179.9672 0.0157 -0.0103 -179.9617 -177.6427 2.4263 60.2035 -119.7274 -55.6568 124.4122 179.9874 -0.0157 0.0143 -179.9888 -179.9825 0.0145 -0.0095 179.9875 -0.0196 -179.9649 179.8611 -0.0842 0.0084 179.9608 -179.8622 0.0901 -0.0096 179.9944 179.9935 -0.0026 -0.0001 -179.9958 -179.9972 0.0071 0.0 -179.9895 179.9961 0.0065 0.0048 179.9943 -179.9995 -0.0099 -179.9959 -59.0958 59.1048 60.1366 -178.9634 -60.7627 -60.1253 60.7748 178.9754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8214 LenP2D= 26641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.92D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00151 0.00565 0.00696 0.00737 0.01671 0.01937 0.01951 0.02095 0.02121 0.02147 0.02155 0.02157 0.02157 0.02158 0.02158 0.02159 0.02161 0.02164 0.02171 0.02174 0.02203 0.02236 0.02504 0.04012 0.04962 0.05339 0.05707 0.05772 0.05818 0.06712 0.09257 0.10611 0.13512 0.13558 0.15338 0.15864 0.15910 0.15984 0.15993 0.15997 0.15999 0.16001 0.16008 0.16032 0.16067 0.16461 0.19749 0.20211 0.21837 0.22005 0.22035 0.22322 0.22727 0.23098 0.23661 0.24349 0.24952 0.25063 0.25593 0.26189 0.29889 0.30909 0.32768 0.33631 0.34003 0.34130 0.34213 0.34276 0.34427 0.34628 0.35034 0.35098 0.35106 0.35121 0.35204 0.35257 0.35261 0.35333 0.35456 0.36733 0.39067 0.42155 0.42174 0.42632 0.43210 0.44389 0.46299 0.46425 0.46481 0.46495 0.46523 0.46618 0.46965 0.51683 0.81357 RFO step: Lambda=-1.12195727D-08. 1 2 3 0.00197411 0.00000226 0.00000000 0.00000160 0.00000013 0.00000013 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 R31 R32 R33 R34 R35 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 A56 A57 A58 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 2.63508 2.83158 2.36805 2.88949 2.68040 2.67593 2.81871 2.68891 2.68573 2.88332 2.08900 2.08110 2.68880 2.68873 2.66166 2.07103 2.66564 2.07220 2.07077 2.07078 2.66659 2.07118 2.66672 2.07110 2.67278 2.07101 2.67276 2.07093 2.07041 2.88145 2.08810 2.08812 2.08873 2.08519 2.08495 2.02483 2.10793 2.10802 2.06724 2.11528 2.11411 2.05379 1.94435 1.91802 1.92826 1.86764 1.90633 1.89774 2.11129 2.11193 2.05997 2.10600 2.08360 2.09359 2.10886 2.08712 2.08715 2.11668 2.08541 2.08063 2.11379 2.08707 2.08186 2.11236 2.08582 2.08452 2.11220 2.08592 2.08460 2.15230 1.93771 2.19302 2.09950 2.08915 2.09449 2.09962 2.08881 2.09471 2.08272 2.10017 2.10029 1.86315 1.88635 1.88951 1.96681 1.96750 1.88748 1.91571 1.93676 1.93613 1.89088 1.89086 1.89226 -0.02733 3.09660 3.13132 -1.03185 1.00873 -1.12226 0.94457 3.03867 2.01845 -2.19790 -0.10380 -3.13704 0.00866 0.00541 -3.13208 3.13775 -0.01549 -0.00470 3.12525 -2.56602 0.57684 0.57690 -2.56342 3.14088 0.03240 -0.00200 -3.11048 -3.14016 0.03428 0.00272 -3.10602 -1.80582 1.31761 2.38055 -0.77920 0.32912 -2.83063 -3.13891 0.03616 0.00145 -3.10667 3.14066 0.03206 0.00030 -3.10830 -0.00209 3.10648 3.13538 -0.03924 0.00065 3.10948 -3.12930 -0.02047 -0.00192 -3.13262 3.10622 -0.02447 -0.00158 -3.13243 3.10704 -0.02380 0.00061 -3.14076 3.13127 -0.01010 0.00112 -3.14069 3.13193 -0.00989 3.13716 -1.05655 1.04811 1.06898 -3.12472 -1.02006 -1.07358 1.01590 3.12056 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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 0.00001 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 0.00000 0.00000 0.00000 0.00005 -0.00006 -0.00002 0.00005 -0.00004 0.00000 0.00007 -0.00003 -0.00003 -0.00007 0.00000 0.00001 -0.00004 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00010 -0.00010 0.00001 0.00001 -0.00002 0.00001 0.00005 0.00001 -0.00007 0.00005 0.00001 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2.81879 2.68887 2.68571 2.88328 2.08899 2.08110 2.68877 2.68871 2.66168 2.07104 2.66565 2.07220 2.07077 2.07078 2.66660 2.07118 2.66672 2.07110 2.67277 2.07101 2.67276 2.07093 2.07041 2.88148 2.08812 2.08811 2.08874 2.08519 2.08496 2.02480 2.10794 2.10799 2.06726 2.11529 2.11408 2.05381 1.94433 1.91799 1.92825 1.86770 1.90636 1.89771 2.11125 2.11196 2.05998 2.10598 2.08360 2.09360 2.10885 2.08714 2.08714 2.11668 2.08544 2.08060 2.11378 2.08708 2.08186 2.11236 2.08584 2.08451 2.11220 2.08594 2.08459 2.15226 1.93759 2.19319 2.09949 2.08914 2.09450 2.09962 2.08881 2.09471 2.08272 2.10018 2.10029 1.86317 1.88636 1.88961 1.96669 1.96750 1.88749 1.91572 1.93676 1.93611 1.89091 1.89086 1.89226 -0.02727 3.09669 3.12886 -1.03444 1.00620 -1.12190 0.94499 3.03902 2.01898 -2.19732 -0.10329 -3.13684 0.00884 0.00545 -3.13205 3.13757 -0.01566 -0.00472 3.12523 -2.56590 0.57700 0.57692 -2.56335 3.14077 0.03228 -0.00202 -3.11051 -3.14003 0.03434 0.00275 -3.10606 -1.80665 1.31681 2.37973 -0.78001 0.32829 -2.83144 -3.13893 0.03609 0.00138 -3.10678 3.14067 0.03203 0.00035 -3.10828 -0.00211 3.10647 3.13537 -0.03924 0.00063 3.10954 -3.12933 -0.02041 -0.00190 -3.13261 3.10628 -0.02442 -0.00157 -3.13243 3.10708 -0.02377 0.00066 -3.14076 3.13133 -0.01010 0.00106 -3.14070 3.13188 -0.00988 3.13687 -1.05681 1.04783 1.06873 -3.12495 -1.02031 -1.07374 1.01577 3.12040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.010622 0.001974 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.954607e-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 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 14 14 15 15 16 17 17 17 18 18 18 13 17 13 5 7 8 6 9 10 13 19 20 11 12 9 21 10 22 23 24 14 25 15 26 16 27 16 28 29 18 30 31 32 33 34 1.3944 1.4984 1.2531 1.5291 1.4184 1.416 1.4916 1.4229 1.4212 1.5258 1.1054 1.1013 1.4229 1.4228 1.4085 1.0959 1.4106 1.0966 1.0958 1.0958 1.4111 1.096 1.4112 1.096 1.4144 1.0959 1.4144 1.0959 1.0956 1.5248 1.105 1.105 1.1053 1.1034 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A56 A57 A58 13 5 5 7 6 6 9 3 3 3 13 13 19 4 4 11 3 3 9 3 3 10 4 4 7 4 4 8 6 6 14 6 6 15 1 1 2 11 11 16 12 12 16 14 14 15 1 1 1 18 18 30 17 17 17 32 32 33 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 7 8 8 9 10 10 13 19 20 19 20 20 11 12 12 9 21 21 10 22 22 7 23 23 8 24 24 14 25 25 15 26 26 2 5 5 16 27 27 16 28 28 15 29 29 18 30 31 30 31 31 32 33 34 33 34 34 116.0142 120.7755 120.7805 118.444 121.1967 121.1297 117.6735 111.4028 109.8942 110.4813 107.0077 109.2246 108.7326 120.9677 121.0048 118.0274 120.6646 119.3814 119.9536 120.8288 119.5831 119.5848 121.2767 119.4854 119.2111 121.1115 119.5801 119.282 121.0294 119.5088 119.4343 121.0204 119.5143 119.4387 123.3178 111.0227 125.651 120.2923 119.6993 120.0055 120.2992 119.6799 120.018 119.3313 120.331 120.3378 106.7508 108.08 108.261 112.6902 112.7297 108.1448 109.7623 110.9683 110.932 108.3396 108.3382 108.4188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 13 13 13 7 7 7 8 8 8 5 5 8 8 5 5 7 7 9 9 10 10 6 6 10 10 6 6 9 9 3 3 19 19 20 20 4 4 12 12 4 4 11 11 3 3 21 21 3 3 22 22 6 6 25 25 6 6 26 26 11 11 27 27 12 12 28 28 1 1 1 30 30 30 31 31 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 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 13 13 17 17 17 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 2 5 18 30 31 13 19 20 13 19 20 9 21 9 21 10 22 10 22 11 12 11 12 7 23 7 23 8 24 8 24 1 2 1 2 1 2 14 25 14 25 15 26 15 26 4 23 4 23 4 24 4 24 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 29 32 33 34 32 33 34 32 33 -1.566 177.4222 179.4114 -59.1205 57.7959 -64.3009 54.1199 174.1032 115.6487 -125.9305 -5.9472 -179.7394 0.4959 0.3099 -179.4548 179.7799 -0.8873 -0.2694 179.0635 -147.0224 33.0504 33.054 -146.8732 179.9591 1.8563 -0.1147 -178.2175 -179.9181 1.9644 0.1557 -177.9619 -103.4659 75.4936 136.3954 -44.645 18.8573 -162.1832 -179.8463 2.0716 0.0831 -177.999 179.9463 1.8366 0.017 -178.0927 -0.1195 177.9884 179.6438 -2.2482 0.037 178.16 -179.2959 -1.1728 -0.11 -179.4857 177.9735 -1.4022 -0.0908 -179.4749 178.0203 -1.3638 0.035 -179.9522 179.4087 -0.5785 0.0643 -179.9485 179.4463 -0.5665 179.7461 -60.5356 60.0525 61.2482 -179.0334 -58.4454 -61.5116 58.2067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:18,17,16,14,15,11,12,7,8,9,10,5,3,6,4,13,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1/rA:34OO1C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s3;s4s7;s4s8;s6;s6;s1s2s5;s11;s12;s14s15;s1;s17;s5;s5;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306598 0.000000 3.691897 2.835205 0.000000 6.380496 4.893796 2.789768 0.000000 2.353515 2.432945 1.491323 4.281092 0.000000 7.802982 6.191119 4.236810 1.447042 5.728134 0.000000 4.531198 3.451879 1.395019 2.415926 2.500301 3.739855 0.000000 4.502221 3.480923 1.394885 2.415958 2.499873 3.739665 2.416059 0.000000 5.837197 4.457817 2.416129 1.394787 3.782008 2.461363 1.394895 2.789778 0.000000 5.814649 4.480243 2.416028 1.394960 3.781679 2.461187 2.789815 1.394816 2.416060 0.000000 8.757214 7.355018 5.080201 2.461329 6.538345 1.395024 4.568312 4.568501 3.315708 3.316111 0.000000 8.393176 6.506846 5.079839 2.461404 6.538032 1.394824 4.568254 4.567888 3.316083 3.315636 2.416053 0.000000 1.366716 1.223485 2.515577 5.080284 1.516446 6.484072 3.346746 3.346164 4.576254 4.575744 7.495697 7.032923 0.000000 10.101807 8.594675 6.443508 3.739797 7.913315 2.416055 5.885073 5.885201 4.568073 4.568365 1.394815 2.789768 8.817230 0.000000 9.788066 7.881257 6.443335 3.739921 7.913177 2.415961 5.885110 5.884849 4.568403 4.568132 2.789648 1.394972 8.427504 2.415818 0.000000 10.564339 8.824837 7.026577 4.236809 8.517901 2.789767 6.443335 6.443265 5.079911 5.079920 2.415877 2.416088 9.228344 1.394730 1.394819 0.000000 1.431339 2.714910 4.877857 7.404806 3.686192 8.778263 5.630041 5.604421 6.871501 6.850425 9.841422 9.197909 2.366646 11.143996 10.580195 11.477473 0.000000 2.398318 4.204441 6.087794 8.740260 4.735209 10.144992 6.869268 6.826625 8.176400 8.140514 11.140625 10.640231 3.662740 12.473781 12.029153 12.879785 1.513840 0.000000 2.598912 3.110761 2.129878 4.766083 1.096817 6.186857 2.636542 3.348442 4.005138 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28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13232 0.85933 0.94892 0.87561 1.01327 1.17933 1.26332 0.14036 0.35438 0.46048 1.13249 0.85918 0.97587 0.84380 1.28007 1.10854 1.00734 0.41436 0.22069 0.36275 1.17433 0.81398 0.75605 0.35305 0.89703 0.78448 0.93120 -0.14954 0.15861 -0.24391 1.17428 0.81381 0.75611 0.41231 0.92469 0.78646 0.93100 -0.12583 0.21326 -0.17842 1.17415 0.81406 0.72212 0.72833 0.88962 0.89166 0.95064 0.10795 0.17238 0.26566 1.17429 0.81377 0.75693 0.40958 0.93087 0.93206 0.77660 -0.14218 -0.16664 0.22739 1.17435 0.81399 0.75304 0.53282 0.92703 0.77161 0.93507 0.09826 0.24213 0.14795 1.17435 0.81399 0.75290 0.53239 0.92718 0.77209 0.93483 0.10090 0.24244 0.14662 1.17436 0.81396 0.75262 0.53422 0.92498 0.76991 0.93721 0.08735 0.23728 0.16300 1.17436 0.81396 0.75262 0.53421 0.92460 0.77005 0.93741 0.08516 0.23751 0.16472 1.17436 0.81397 0.75330 0.52824 0.92438 0.94142 0.76604 0.04209 0.21531 0.24421 1.17436 0.81397 0.75340 0.53000 0.93509 0.93200 0.76457 0.10884 0.14744 0.24162 1.17458 0.81400 0.80685 0.20914 0.82507 0.91329 0.72853 0.04657 0.05750 0.17793 1.17438 0.81412 0.75625 0.50435 0.93358 0.93547 0.75540 0.05560 0.05432 0.24284 1.17438 0.81411 0.75632 0.50516 0.92618 0.94324 0.75479 -0.01969 0.12883 0.24259 1.17438 0.81414 0.75507 0.51889 0.94407 0.92056 0.76160 0.13854 -0.02407 0.24435 1.17432 0.81427 0.74921 0.57200 0.82269 0.81486 0.98579 0.02584 0.07851 0.19425 1.17418 0.81434 0.72686 0.67202 0.87526 0.92423 0.93833 0.12691 0.20126 0.22921 0.51069 0.23508 0.51064 0.23621 0.52111 0.24296 0.52110 0.24294 0.51920 0.23080 0.51920 0.23080 0.51916 0.23066 0.51869 0.22683 0.52089 0.24802 0.52079 0.24741 0.52079 0.24678 0.51796 0.25782 0.51792 0.25803 0.51175 0.27244 0.51267 0.25888 0.51268 0.25890 1.6052 1.0602 0.0653 1.9248 -80.9146 -104.9732 -101.6768 0.3389 0.1554 -0.3095 14.9403 -9.1183 -5.8220 0.3389 0.1554 -0.3095 43.1551 -3.5517 -0.7845 -32.1890 -28.8004 0.6645 13.9128 4.5975 0.1721 -1.1658 -8353.1871 -593.2974 -350.4899 -218.1542 -4.3802 36.5736 -0.2141 -1.8617 0.0157 -1629.4081 -1746.1132 -175.0218 -3.0704 -0.1594 1.4060 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 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:18,17,16,14,15,11,12,7,8,9,10,5,3,6,4,13,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1/rA:34OO1C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s3;s4s7;s4s8;s6;s6;s1s2s5;s11;s12;s14s15;s1;s17;s5;s5;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331162 0.000000 3.355727 3.202609 0.000000 5.846465 5.538248 2.870635 0.000000 2.408097 2.475300 1.529052 4.399682 0.000000 7.253063 6.913296 4.362232 1.491598 5.891277 0.000000 4.228275 3.294668 1.418408 2.467695 2.563074 3.836001 0.000000 4.007042 4.449676 1.416042 2.466053 2.561105 3.834871 2.435237 0.000000 5.395050 4.567405 2.456330 1.422908 3.859831 2.539341 1.408492 2.811425 0.000000 5.225726 5.460954 2.458098 1.421228 3.861353 2.537052 2.814758 1.410594 2.433717 0.000000 8.175501 8.069473 5.237891 2.536431 6.733620 1.422853 4.955751 4.423432 3.771937 3.038591 0.000000 7.918434 7.315959 5.239587 2.536861 6.736727 1.422812 4.424866 4.954600 3.041558 3.769538 2.439561 0.000000 1.394423 1.253116 2.523639 5.158376 1.525786 6.605910 3.147517 3.590698 4.452160 4.777876 7.619294 7.223683 0.000000 9.509240 9.353344 6.618735 3.834603 8.125826 2.466909 6.236397 5.821046 4.958392 4.423788 1.411096 2.819201 8.962621 0.000000 9.289474 8.711184 6.620103 3.834876 8.128434 2.466824 5.822899 6.234805 4.427479 4.955097 2.819021 1.411166 8.628770 2.441463 0.000000 10.016357 9.645348 7.220204 4.349570 8.749247 2.857973 6.609107 6.607190 5.230943 5.227091 2.450524 2.450663 9.417756 1.414373 1.414365 0.000000 1.498410 2.756437 4.633974 6.884132 3.798455 8.208552 5.260664 5.308763 6.354418 6.396018 9.225633 8.689585 2.454070 10.496474 10.028850 10.866985 0.000000 2.426360 4.245144 5.627852 7.761793 4.818502 9.034246 6.446231 6.003501 7.453712 7.076184 9.925350 9.588378 3.723067 11.174716 10.877131 11.617502 1.524797 0.000000 3.213071 2.697498 2.170340 4.886364 1.105449 6.351242 2.828930 3.310734 4.169589 4.512937 7.186416 7.172033 2.129965 8.566834 8.554540 9.182569 4.495143 5.607525 0.000000 2.432979 3.315460 2.174669 4.894444 1.101269 6.360187 3.467137 2.648069 4.629115 4.055454 7.028868 7.343940 2.155776 8.436299 8.700901 9.191566 3.926007 4.634068 1.793531 0.000000 4.300222 2.784177 2.176766 3.456884 2.761896 4.712102 1.095944 3.429298 2.174030 3.910681 5.899225 5.090965 3.027535 7.119014 6.464198 7.368551 5.175943 6.519461 2.739882 3.822594 0.000000 3.905503 4.868266 2.177334 3.453527 2.763499 4.708255 3.431587 1.096560 3.907904 2.172455 5.087955 5.893655 3.808055 6.459725 7.112536 7.362510 5.262163 5.715841 3.580262 2.391533 4.338875 0.000000 6.205505 5.053154 3.441944 2.181825 4.727832 2.754005 2.165899 3.906846 1.095804 3.430849 4.061148 2.773050 5.175174 5.034274 4.065560 5.043889 7.036269 8.221531 4.901363 5.590082 2.490770 5.003391 0.000000 5.916783 6.427905 3.443283 2.181345 4.728730 2.752660 3.910131 2.168556 3.431702 1.095808 2.771050 4.058671 5.654327 4.061774 5.030311 5.039353 7.070775 7.565884 5.425668 4.728147 5.005982 2.488023 4.344793 0.000000 7.991383 8.087623 5.045891 2.749797 6.458195 2.182207 5.027466 4.059537 4.057248 2.769391 1.096019 3.435889 7.494948 2.170834 3.914637 3.438742 9.152271 9.775988 6.901878 6.605717 6.034783 4.554227 4.556688 2.288686 0.000000 7.498788 6.687024 5.049101 2.750540 6.464079 2.182199 4.060646 5.026881 2.771432 4.055880 3.435916 1.095981 6.754058 3.914800 2.170912 3.438853 8.141504 9.127655 6.885105 7.186427 4.554630 6.029184 2.288171 4.555176 4.347256 0.000000 10.267991 10.242102 7.374475 4.708738 8.846078 3.454977 7.114929 6.461105 5.897989 5.089529 2.173626 3.915088 9.771589 1.095933 3.436841 2.179869 11.309203 11.913776 9.278966 9.059124 8.032285 6.976796 6.037252 4.557269 2.492797 5.010726 0.000000 9.899353 9.177968 7.376454 4.708956 8.850137 3.454739 6.462809 7.113211 5.093003 5.894635 3.914865 2.173443 9.219403 3.436888 1.095888 2.179960 10.521382 11.405861 9.260674 9.493066 6.980369 8.024946 4.560720 6.032993 5.010518 2.492570 4.346214 0.000000 11.088393 10.710136 8.315818 5.445184 9.844861 3.953587 7.688699 7.686609 6.301765 6.297662 3.444206 3.444372 10.502288 2.183095 2.183161 1.095614 11.910615 12.639168 10.271894 10.280881 8.421993 8.415462 6.051287 6.046228 4.343272 4.343426 2.515728 2.516018 0.000000 2.119878 2.714106 4.621895 6.526998 4.100458 7.756444 5.006282 5.310257 5.956099 6.215075 8.859664 8.081273 2.709132 10.062870 9.384970 10.306361 1.104977 2.201329 4.838720 4.432164 4.902596 5.440929 6.537095 6.916514 8.912526 7.453217 10.931694 9.793651 11.322939 0.000000 2.122228 2.679542 5.155163 7.563148 4.125773 8.923880 5.676423 6.018006 6.872998 7.159354 9.988882 9.367929 2.702406 11.276519 10.730397 11.620578 1.104986 2.201823 4.581821 4.336463 5.393025 6.017079 7.474520 7.912130 9.922318 8.760074 12.112209 11.190125 12.673111 1.789539 0.000000 3.399477 4.888917 6.585254 8.613517 5.806865 9.835681 7.286022 7.001573 8.258317 8.010066 10.776600 10.281736 4.585434 11.983622 11.541202 12.342539 2.164815 1.105309 6.554289 5.700654 7.282039 6.765009 8.952703 8.500294 10.691839 9.753003 12.751884 11.995623 13.341009 2.550622 2.552885 0.000000 2.682466 4.658185 5.926475 8.263966 4.920736 9.594356 6.888431 6.275194 7.981648 7.461006 10.407335 10.263952 4.000724 11.701743 11.575074 12.246334 2.178705 1.103435 5.617701 4.545039 6.966546 5.843945 8.807445 7.919977 10.153030 9.863364 12.387462 12.167342 13.285620 3.115243 2.549593 1.790751 0.000000 2.677831 4.676488 5.465372 7.324174 4.896144 8.516019 6.344497 5.596055 7.204120 6.556470 9.325379 9.101978 4.002711 10.533802 10.337386 11.004045 2.178155 1.103311 5.826014 4.632676 6.591582 5.244561 8.024452 6.921575 9.164895 8.720878 11.232390 10.894375 12.001574 2.549842 3.115124 1.790634 1.790023 0.000000 1.0884784 0.1439548 0.1434071 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= 199 199 199 199 199 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8334 LenP2D= 26800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.13D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 199 200 200 200 200 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -768.387071125634 -768.408247837660 -0.021176712026 -768.601123359026 -0.192875521366 -768.066173005657 0.534950353369 -768.685291898373 -0.619118892717 -768.729725140190 -0.044433241816 -768.731032717369 -0.001307577179 -768.731079910683 -0.000047193314 -768.731086022716 -0.000006112033 -768.731038138059 0.000047884657 -768.731038137455 0.000000000604 -768.731038444297 -0.000000306842 -768.731038603199 -0.000000158903 -768.731038617238 -0.000000014039 -768.731038619241 -0.000000002003 -768.731038619298 -0.000000000057 -768.731038619306 -0.000000000009 -768.731038619 17 7.660241741525e+02 -4.116907255153e+03 1.419131819673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882441. IVT= 156418 IEndB= 156418 NGot= 4160749568 MDV= 3905698820 LenX= 3905698820 LenY= 3905653435 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.31529827e-01 4.17109155e-01 2.57062987e-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 30 31 32 33 34 8 8 6 6 6 6 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 0.002818609 0.020901629 0.000746505 -0.005229877 -0.039964597 -0.001377205 0.010799930 0.002477461 -0.000552487 0.006292007 0.001174707 0.000118894 0.003402616 0.006253227 0.000787929 -0.006882397 -0.001059300 -0.000021277 -0.001537391 -0.000239092 -0.007040257 -0.001376477 -0.000321075 0.007252354 0.003807746 0.000536053 -0.012171438 0.003832971 0.000382310 0.012005506 -0.005413716 0.011815932 0.000089716 -0.000390521 -0.013245854 -0.000038490 -0.015510460 0.033118959 0.000517248 -0.007882135 0.008060070 0.000070575 -0.004084087 -0.010277615 -0.000009464 -0.013661070 -0.002796901 0.000050598 0.024318703 -0.019731877 -0.000013408 0.000163100 0.009224704 0.000268667 0.005025181 0.003950856 -0.003198851 0.005309107 0.003890800 0.002831869 0.004730628 0.000950159 -0.004943618 0.004761234 0.000955428 0.004889560 -0.005329210 -0.000976034 -0.003192487 -0.005297740 -0.000999478 0.003242527 0.004577874 0.004272444 -0.000004961 0.005890418 -0.002122032 -0.000041356 -0.004480866 0.005076603 0.000042183 -0.002170304 -0.006385228 -0.000021656 -0.006813996 -0.001335789 0.000034940 -0.003835393 -0.006570094 0.002993407 -0.003600988 -0.006362978 -0.003529858 0.003747443 -0.005272677 -0.000045499 0.002174588 0.002476426 -0.005703757 0.001844471 0.002142856 0.005963591 0.039964597 0.008112243 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -768.752307024596 -768.752372926905 -0.000065902309 -768.752444787345 -0.000071860440 -768.752434684049 0.000010103296 -768.752445472060 -0.000010788011 -768.752445895061 -0.000000423001 -768.752445965425 -0.000000070364 -768.752445966851 -0.000000001425 -768.752445967031 -0.000000000180 -768.752445967072 -0.000000000041 -768.752445967 10 7.648226581521e+02 -4.093952783249e+03 1.408299552323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882441. IVT= 156418 IEndB= 156418 NGot= 4160749568 MDV= 3905698820 LenX= 3905698820 LenY= 3905653435 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806091 -18.759826 -10.028861 -9.957098 -9.922247 -9.918604 -9.917787 -9.917360 -9.907833 -9.907290 -9.907150 -9.906567 -9.906396 -9.905512 -9.905500 -9.905301 -9.903868 -9.897157 -1.006464 -0.928992 -0.790619 -0.772217 -0.728805 -0.705019 -0.679756 -0.678949 -0.671782 -0.636431 -0.580480 -0.560695 -0.554013 -0.533622 -0.519255 -0.507031 -0.475874 -0.447499 -0.443551 -0.431360 -0.421477 -0.416722 -0.405836 -0.392137 -0.390827 -0.384453 -0.377593 -0.369753 -0.361141 -0.356001 -0.353465 -0.344529 -0.334329 -0.325567 -0.314355 -0.311876 -0.308514 -0.301765 -0.296511 -0.291160 -0.257295 -0.248134 -0.228749 -0.226593 -0.225408 -0.199876 -0.064521 -0.044889 -0.041744 -0.035365 -0.007501 0.052330 0.081466 0.085504 0.093708 0.095630 0.104721 0.111523 0.119834 0.129536 0.130785 0.135385 0.141303 0.145067 0.155214 0.157764 0.161632 0.164484 0.166019 0.178262 0.182677 0.187265 0.191141 0.200755 0.209930 0.213608 0.216876 0.217528 0.218512 0.248494 0.253494 0.262599 0.264552 0.269291 0.277198 0.280254 0.293118 0.295022 0.302558 0.307429 0.313667 0.326772 0.331586 0.337149 0.337780 0.342085 0.351181 0.358209 0.360564 0.371583 0.372087 0.381499 0.382941 0.392362 0.395136 0.398203 0.404009 0.416626 0.423887 0.428890 0.434455 0.436014 0.445843 0.459979 0.463253 0.470355 0.472404 0.480506 0.497403 0.510997 0.522916 0.537965 0.546116 0.557067 0.564908 0.605922 0.617712 0.625576 0.636298 0.639447 0.655365 0.663700 0.677473 0.686148 0.714283 0.765620 0.766593 0.781064 0.799996 0.817007 0.832442 0.857827 0.865348 0.884374 0.899947 0.925301 0.927781 0.931622 0.949577 0.969446 0.980029 0.997878 1.000408 1.017681 1.034081 1.048230 1.061214 1.063035 1.079799 1.083486 1.109509 1.127226 1.139972 1.171228 1.198063 1.212991 1.239530 1.255435 1.258069 1.314956 1.367030 1.389128 1.470052 1.483535 1.649968 1.714811 22.268961 22.411116 22.457087 22.487737 22.541765 22.554774 22.578895 22.600498 22.614253 22.630134 22.660486 22.679082 22.712510 22.723155 22.772636 22.795543 41.503883 41.530192 29.115791 29.117195 15.957190 15.959771 15.955901 15.954755 15.954730 15.953919 15.954602 15.955798 15.955504 15.956318 15.954333 15.953931 15.954902 15.954712 15.954303 15.956586 2.487621 2.816263 1.481174 1.491173 1.530061 1.556224 1.565972 1.570656 1.625958 1.672774 1.591525 1.386262 1.553543 1.497384 1.497673 1.630493 1.002088 1.387954 1.206844 1.225906 1.374065 1.234497 1.886617 1.316861 1.543846 1.329924 1.178413 1.203179 1.288992 1.403495 1.455036 1.329844 1.041830 1.321909 1.087399 1.444325 1.338966 1.926116 1.638711 1.397178 2.251294 1.241491 1.426738 1.352032 1.789263 1.311519 1.526430 2.106247 1.397907 1.401516 1.571758 2.135903 1.572460 1.251295 1.158165 1.197119 1.156173 1.582939 1.338719 1.436993 1.186730 1.340552 1.222384 1.243751 1.273665 1.185545 1.050386 1.226369 1.312910 1.231552 1.382019 1.202507 1.259913 1.548652 1.008005 1.213712 1.644931 0.984555 1.093518 1.547541 1.313544 1.405592 1.201640 1.449988 1.508643 1.311005 1.324287 1.675489 1.419784 1.597858 1.704047 1.507079 1.961502 1.491339 1.591925 1.733460 1.323677 1.562777 1.726638 1.725090 1.684254 1.839721 1.716169 1.757254 1.992140 2.016854 1.755282 2.190632 2.033769 1.869859 2.065071 1.858226 2.219933 1.927879 2.126427 2.105798 1.784944 2.595167 1.886664 2.004203 2.020082 2.119197 1.848263 1.977140 2.091227 2.029022 3.010774 2.558943 2.461982 3.573461 1.952023 2.384210 2.161596 2.356188 2.424382 2.285999 2.461271 2.434008 2.569348 2.464372 2.649075 2.832138 2.702187 2.739128 2.857651 2.866175 2.959810 2.966973 3.019567 2.966756 2.870418 2.927779 3.019870 2.951777 3.040734 2.824034 2.559568 2.964410 2.719976 2.643240 2.803260 2.615032 2.686626 2.538780 2.574079 3.000428 2.655625 2.710355 2.712146 2.674220 2.853986 2.843953 2.956302 2.895266 5.104232 5.250983 57.411154 57.405735 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0.81417 0.75553 0.53066 0.92059 0.86851 0.81257 0.15201 0.05981 0.15413 1.17444 0.81423 0.75088 0.60083 0.84697 0.78413 0.94297 0.11260 0.10360 0.09812 1.17422 0.81437 0.72618 0.68241 0.91548 0.92987 0.87575 0.19840 0.21715 0.13987 0.50577 0.25105 0.50978 0.25336 0.51293 0.22938 0.51620 0.25110 0.51648 0.24503 0.51662 0.24514 0.51686 0.24552 0.51670 0.24420 0.51621 0.25875 0.51617 0.25837 0.51590 0.25474 0.51288 0.25546 0.51266 0.25823 0.50714 0.28088 0.50881 0.26189 0.50860 0.25938 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 30 31 32 33 34 O O C C C C 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 -0.259060 -0.247506 0.449814 0.346175 -0.651061 0.340908 -0.375468 -0.428709 -0.392410 -0.394281 -0.396889 -0.395826 0.282478 -0.235613 -0.235505 -0.242391 -0.228789 -0.673676 0.243186 0.236856 0.257688 0.232700 0.238499 0.238241 0.237621 0.239104 0.225033 0.225453 0.229364 0.231653 0.229113 0.211980 0.229302 0.232017 0.00000 2.42873086e-01 4.52559445e-02 7.03959486e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6173 0.1150 1.7893 1.8963 -87.4900 -100.3886 -107.8918 1.3952 4.9680 2.8528 11.1001 -1.7985 -9.3016 1.3952 4.9680 2.8528 -14.3653 -27.5346 49.8711 -10.6497 -43.0984 63.6004 -37.6605 2.4011 11.3862 -28.0225 -7633.0029 -756.5670 -810.9139 -247.0547 209.4004 -159.4835 29.7319 278.9358 17.1086 -1454.9412 -1677.5045 -248.3128 13.2481 83.9068 -57.6790 0 -768.752446 9.983E-9 8.177E-6 8.252655,-1.3371086,-6.9155465,1.0372702,3.6935724,2.1210066 C01 [X(C16H16O2)] 0.2428731 0.0452559 0.7039595 @ -0.000015577 -0.000004036 0.000023376 0.000001438 0.000002635 0.000006039 -0.000026966 -0.000013188 0.000016747 0.000024925 0.000004464 -0.000000858 0.000033838 0.000011387 -0.000019040 -0.000022078 -0.000000753 -0.000003955 0.000011405 0.000010753 -0.000000722 0.000007835 -0.000001297 0.000001853 -0.000009389 0.000003628 0.000006147 -0.000009702 -0.000005780 -0.000004376 0.000012658 -0.000003058 -0.000007731 0.000002569 0.000006486 0.000002118 -0.000001367 0.000007286 -0.000016233 -0.000003682 -0.000002597 -0.000000205 -0.000000938 0.000000220 -0.000001298 0.000000587 0.000004022 -0.000005881 0.000002714 0.000001134 -0.000014345 0.000004365 -0.000000209 -0.000000976 -0.000004838 -0.000007092 0.000007895 -0.000004361 0.000004919 0.000005562 0.000004543 0.000000766 0.000000483 0.000000441 -0.000003528 0.000001552 0.000002433 0.000003574 -0.000001613 -0.000003180 -0.000002042 0.000001759 0.000000994 0.000000527 0.000003781 -0.000001465 -0.000000600 -0.000002128 0.000000649 -0.000000253 -0.000000775 -0.000000280 0.000001565 -0.000003817 -0.000001152 -0.000000415 -0.000003607 0.000002758 -0.000004085 0.000006238 -0.000004578 -0.000005373 0.000001113 -0.000000668 -0.000004191 0.000000902 -0.000001877 -0.000003382 0.000000538 -0.000002056 -0.000001490 0.000001456 224.1699999999999 AuxInfo=1/0/N:18,17,16,14,15,11,12,7,8,9,10,5,3,6,4,13,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1/rA:34OO1C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s3;s4s7;s4s8;s6;s6;s1s2s5;s11;s12;s14s15;s1;s17;s5;s5;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000026436 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:18,17,16,14,15,11,12,7,8,9,10,5,3,6,4,13,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1/rA:34OO1C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s3;s4s7;s4s8;s6;s6;s1s2s5;s11;s12;s14s15;s1;s17;s5;s5;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31501.inp" -scrdir="/scratch/" chk=000026436-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 000026436 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 16 16 12 12 12 12 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 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 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 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 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| 0.000102 0.000033 0.099944 0.029601 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.850743e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1152.0781152463 212 496 212 64 64 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 34 34 34 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 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:18,17,16,14,15,11,12,7,8,9,10,5,3,6,4,13,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1/rA:34OO1C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s3;s4s7;s4s8;s6;s6;s1s2s5;s11;s12;s14s15;s1;s17;s5;s5;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331161 0.000000 3.355727 3.202609 0.000000 5.846466 5.538249 2.870635 0.000000 2.408098 2.475301 1.529052 4.399683 0.000000 7.253062 6.913296 4.362232 1.491598 5.891277 0.000000 4.228275 3.294668 1.418408 2.467695 2.563074 3.836001 0.000000 4.007042 4.449676 1.416042 2.466053 2.561105 3.834871 2.435237 0.000000 5.395050 4.567405 2.456329 1.422908 3.859831 2.539341 1.408492 2.811425 0.000000 5.225726 5.460954 2.458098 1.421228 3.861353 2.537052 2.814758 1.410594 2.433717 0.000000 8.175501 8.069473 5.237890 2.536431 6.733620 1.422853 4.955751 4.423432 3.771937 3.038591 0.000000 7.918434 7.315959 5.239586 2.536860 6.736726 1.422812 4.424865 4.954601 3.041558 3.769537 2.439561 0.000000 1.394422 1.253116 2.523640 5.158377 1.525786 6.605910 3.147517 3.590698 4.452161 4.777876 7.619294 7.223684 0.000000 9.509241 9.353345 6.618736 3.834603 8.125826 2.466910 6.236397 5.821047 4.958393 4.423789 1.411097 2.819201 8.962622 0.000000 9.289474 8.711184 6.620103 3.834876 8.128435 2.466825 5.822900 6.234806 4.427479 4.955097 2.819021 1.411167 8.628771 2.441463 0.000000 10.016358 9.645349 7.220204 4.349570 8.749248 2.857973 6.609107 6.607190 5.230944 5.227091 2.450524 2.450663 9.417756 1.414372 1.414365 0.000000 1.498410 2.756437 4.633975 6.884133 3.798455 8.208552 5.260664 5.308763 6.354419 6.396018 9.225633 8.689585 2.454070 10.496474 10.028850 10.866986 0.000000 2.426360 4.245144 5.627852 7.761793 4.818502 9.034245 6.446231 6.003501 7.453712 7.076183 9.925349 9.588377 3.723066 11.174716 10.877131 11.617502 1.524797 0.000000 3.213071 2.697498 2.170340 4.886365 1.105449 6.351241 2.828930 3.310734 4.169589 4.512937 7.186416 7.172033 2.129965 8.566835 8.554541 9.182569 4.495143 5.607525 0.000000 2.432979 3.315460 2.174670 4.894445 1.101269 6.360187 3.467138 2.648069 4.629116 4.055454 7.028869 7.343940 2.155776 8.436300 8.700902 9.191567 3.926007 4.634067 1.793530 0.000000 4.300222 2.784178 2.176765 3.456885 2.761895 4.712102 1.095943 3.429298 2.174030 3.910681 5.899224 5.090965 3.027535 7.119015 6.464198 7.368551 5.175944 6.519460 2.739881 3.822594 0.000000 3.905504 4.868267 2.177334 3.453527 2.763499 4.708255 3.431588 1.096560 3.907904 2.172455 5.087955 5.893655 3.808055 6.459725 7.112536 7.362510 5.262164 5.715842 3.580262 2.391533 4.338875 0.000000 6.205505 5.053154 3.441943 2.181825 4.727832 2.754004 2.165898 3.906846 1.095803 3.430849 4.061147 2.773050 5.175174 5.034274 4.065561 5.043890 7.036269 8.221530 4.901362 5.590082 2.490770 5.003391 0.000000 5.916783 6.427905 3.443283 2.181345 4.728730 2.752661 3.910131 2.168556 3.431702 1.095808 2.771050 4.058672 5.654326 4.061775 5.030311 5.039353 7.070775 7.565884 5.425668 4.728147 5.005982 2.488022 4.344793 0.000000 7.991383 8.087623 5.045890 2.749796 6.458195 2.182207 5.027466 4.059537 4.057248 2.769391 1.096020 3.435889 7.494948 2.170834 3.914638 3.438742 9.152271 9.775988 6.901877 6.605717 6.034783 4.554226 4.556687 2.288686 0.000000 7.498788 6.687024 5.049100 2.750539 6.464079 2.182198 4.060646 5.026881 2.771432 4.055880 3.435915 1.095981 6.754058 3.914800 2.170912 3.438853 8.141505 9.127654 6.885105 7.186427 4.554630 6.029184 2.288172 4.555176 4.347255 0.000000 10.267991 10.242102 7.374475 4.708738 8.846078 3.454977 7.114929 6.461105 5.897989 5.089529 2.173626 3.915088 9.771589 1.095932 3.436841 2.179869 11.309203 11.913776 9.278966 9.059124 8.032285 6.976795 6.037252 4.557269 2.492797 5.010726 0.000000 9.899352 9.177968 7.376453 4.708955 8.850137 3.454739 6.462808 7.113211 5.093003 5.894635 3.914865 2.173443 9.219403 3.436888 1.095888 2.179961 10.521382 11.405860 9.260674 9.493066 6.980369 8.024946 4.560720 6.032993 5.010518 2.492570 4.346214 0.000000 11.088393 10.710136 8.315817 5.445183 9.844861 3.953587 7.688699 7.686608 6.301765 6.297661 3.444205 3.444372 10.502288 2.183094 2.183161 1.095614 11.910615 12.639167 10.271893 10.280881 8.421993 8.415461 6.051287 6.046228 4.343272 4.343426 2.515728 2.516018 0.000000 2.119878 2.714105 4.621895 6.526998 4.100458 7.756443 5.006282 5.310257 5.956099 6.215075 8.859663 8.081272 2.709132 10.062870 9.384970 10.306361 1.104978 2.201329 4.838719 4.432164 4.902596 5.440929 6.537094 6.916514 8.912526 7.453216 10.931693 9.793650 11.322939 0.000000 2.122228 2.679542 5.155163 7.563148 4.125774 8.923879 5.676423 6.018006 6.872998 7.159354 9.988881 9.367929 2.702406 11.276520 10.730397 11.620578 1.104986 2.201823 4.581821 4.336462 5.393026 6.017080 7.474520 7.912129 9.922318 8.760074 12.112208 11.190124 12.673111 1.789538 0.000000 3.399477 4.888917 6.585254 8.613517 5.806865 9.835681 7.286022 7.001573 8.258317 8.010066 10.776599 10.281736 4.585434 11.983622 11.541202 12.342539 2.164815 1.105309 6.554289 5.700653 7.282039 6.765010 8.952702 8.500293 10.691839 9.753002 12.751884 11.995622 13.341008 2.550623 2.552885 0.000000 2.682466 4.658185 5.926475 8.263965 4.920736 9.594355 6.888431 6.275194 7.981647 7.461005 10.407334 10.263952 4.000723 11.701743 11.575074 12.246333 2.178705 1.103435 5.617701 4.545039 6.966546 5.843945 8.807444 7.919976 10.153029 9.863364 12.387461 12.167342 13.285619 3.115243 2.549593 1.790752 0.000000 2.677831 4.676487 5.465372 7.324174 4.896144 8.516019 6.344497 5.596055 7.204120 6.556470 9.325378 9.101978 4.002711 10.533803 10.337386 11.004046 2.178154 1.103310 5.826013 4.632676 6.591582 5.244562 8.024452 6.921575 9.164895 8.720877 11.232390 10.894374 12.001573 2.549842 3.115123 1.790634 1.790022 0.000000 C16H16O2 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 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:18,17,16,14,15,11,12,7,8,9,10,5,3,6,4,13,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1/rA:34OO1C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s3;s4s7;s4s8;s6;s6;s1s2s5;s11;s12;s14s15;s1;s17;s5;s5;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0884783 0.1439548 0.1434071 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= 9870 NPrTT= 50512 LenC2= 8334 LenP2D= 26800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.13D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 200 200 200 200 200 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -768.436567535328 -768.431056355829 0.005511179499 -768.610416097807 -0.179359741978 -768.148596749421 0.461819348386 -768.716029857802 -0.567433108381 -768.751037789260 -0.035007931458 -768.752404697197 -0.001366907937 -768.752463114845 -0.000058417648 -768.752473064336 -0.000009949491 -768.752436993676 0.000036070660 -768.752437072752 -0.000000079076 -768.752437193685 -0.000000120933 -768.752437300842 -0.000000107157 -768.752437322915 -0.000000022073 -768.752437324165 -0.000000001251 -768.752437324270 -0.000000000105 -768.752437324302 -0.000000000032 -768.752437324 17 7.648227486836e+02 -4.093953132548e+03 1.408299831294e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736154. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 5.23D+02 1.71D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 1.07D+02 3.03D+00. 102 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 4.59D-01 7.26D-02. 102 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 1.58D-04 1.18D-03. 70 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 4.06D-08 2.47D-05. 8 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 3.95D-12 1.60D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 1.30D-15 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 488 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.703 -5.913 155.927 23.712 18.564 122.410 439.386 -18.544 340.798 59.806 61.063 209.124 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2044.600S 2017-04-28T20:50:22.000+02:00 -18.80609 -18.75982 -10.02886 -9.95710 -9.92224 -9.91860 -9.91779 -9.91735 -9.90782 -9.90729 -9.90715 -9.90657 -9.90639 -9.90551 -9.90550 -9.90530 -9.90386 -9.89716 -1.00646 -0.92899 -0.79062 -0.77222 -0.72880 -0.70502 -0.67975 -0.67894 -0.67178 -0.63643 -0.58048 -0.56069 -0.55401 -0.53362 -0.51925 -0.50703 -0.47588 -0.44750 -0.44355 -0.43136 -0.42147 -0.41672 -0.40584 -0.39214 -0.39082 -0.38445 -0.37759 -0.36975 -0.36114 -0.35600 -0.35346 -0.34453 -0.33432 -0.32557 -0.31435 -0.31187 -0.30851 -0.30176 -0.29651 -0.29116 -0.25729 -0.24813 -0.22874 -0.22659 -0.22540 -0.19987 -0.06452 -0.04489 -0.04174 -0.03536 -0.00750 0.05233 0.08147 0.08551 0.09372 0.09563 0.10472 0.11153 0.11984 0.12953 0.13079 0.13538 0.14131 0.14507 0.15521 0.15777 0.16163 0.16449 0.16603 0.17827 0.18268 0.18727 0.19115 0.20076 0.20995 0.21362 0.21688 0.21754 0.21854 0.24851 0.25350 0.26261 0.26457 0.26929 0.27720 0.28028 0.29317 0.29503 0.30260 0.30743 0.31368 0.32679 0.33160 0.33716 0.33777 0.34211 0.35119 0.35824 0.36057 0.37158 0.37209 0.38152 0.38295 0.39237 0.39516 0.39821 0.40404 0.41666 0.42389 0.42888 0.43448 0.43601 0.44584 0.45999 0.46325 0.47036 0.47242 0.48051 0.49741 0.51103 0.52287 0.53798 0.54612 0.55708 0.56495 0.60591 0.61771 0.62559 0.63630 0.63945 0.65535 0.66370 0.67748 0.68614 0.71429 0.76561 0.76660 0.78106 0.79999 0.81703 0.83245 0.85782 0.86538 0.88438 0.89995 0.92532 0.92779 0.93162 0.94957 0.96945 0.98003 0.99787 1.00040 1.01768 1.03409 1.04824 1.06122 1.06304 1.07981 1.08348 1.10952 1.12723 1.13999 1.17123 1.19809 1.21304 1.23956 1.25544 1.25808 1.31497 1.36704 1.38915 1.47005 1.48356 1.64997 1.71482 22.26897 22.41112 22.45709 22.48774 22.54177 22.55477 22.57891 22.60050 22.61425 22.63014 22.66049 22.67908 22.71252 22.72317 22.77264 22.79555 41.50388 41.53020 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 30 31 32 33 34 O O C C C C 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 -0.259083 -0.247527 0.449942 0.346152 -0.651141 0.340866 -0.375478 -0.428602 -0.392232 -0.394446 -0.396978 -0.395762 0.282563 -0.235615 -0.235513 -0.242385 -0.228827 -0.673699 0.243199 0.236838 0.257653 0.232635 0.238484 0.238243 0.237639 0.239094 0.225037 0.225473 0.229365 0.231660 0.229123 0.211989 0.229309 0.232027 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C C C C C C C C C C C -0.259083 -0.247527 0.449942 0.346152 -0.171104 0.340866 -0.117826 -0.195967 -0.153747 -0.156203 -0.159340 -0.156668 0.282563 -0.010578 -0.010040 -0.013021 0.231956 -0.000373 0.00000 -2.07074333e-01 -6.97825377e-01 1.64292024e-01 2.77702565e+02 -5.91250415e+00 1.55927149e+02 2.37124689e+01 1.85644814e+01 1.22409622e+02 -8.2080 -3.9188 -0.0007 0.0005 0.0007 7.1113 10.2217 15.6026 43.3863 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.8806 15.4369 43.3630 54.4543 68.0468 81.6800 112.8489 150.4285 162.9749 200.5393 252.8644 270.7103 302.0740 325.6706 353.5421 400.5091 404.3018 409.2974 412.3461 490.7673 533.1806 555.5538 604.0714 614.6946 638.2380 690.0586 701.5665 716.0955 751.8281 770.7486 790.6167 798.9609 815.5815 845.5796 849.8537 858.3048 914.7429 920.7251 938.1899 962.4389 973.3102 974.0999 988.3944 993.3402 996.3547 1018.1289 1024.8045 1040.9197 1085.1671 1095.7497 1114.3261 1128.5205 1135.9545 1173.3603 1191.0343 1198.4413 1212.4955 1228.7650 1249.1536 1286.6366 1289.9248 1305.2475 1321.9181 1356.1335 1368.9877 1375.1677 1401.0683 1412.7583 1439.4280 1452.4187 1464.0181 1474.0237 1476.8385 1486.7833 1516.2527 1569.1385 1589.2702 1612.9587 1619.7403 1635.0781 2995.9871 3011.3531 3016.2110 3070.0987 3092.5441 3097.4246 3108.0911 3121.1884 3122.7457 3126.6660 3129.9390 3139.9322 3145.3410 3149.0004 3153.4003 3164.9305 4.1905 3.8906 4.1821 3.3778 3.6957 4.7947 4.2456 2.8791 3.7892 3.6459 1.3573 4.4463 5.3731 4.8325 3.1882 2.4816 2.8356 2.9121 4.1366 3.3468 4.9333 3.0470 5.0522 6.4094 6.5246 5.5491 1.7459 3.9313 2.9387 2.3108 3.3973 1.1109 2.8977 1.2965 1.2557 2.0824 3.0969 1.7656 1.8718 1.4698 1.4215 1.4137 5.0004 1.3157 6.6388 2.8095 2.4555 1.9032 1.6271 1.8496 2.1922 1.4146 1.4678 1.0524 1.1108 1.3783 1.8816 1.6474 1.1408 1.5530 3.0199 1.4786 1.3109 1.4469 2.5746 8.6489 1.2665 3.4642 2.3630 1.1068 1.0402 1.0684 2.1195 1.0674 2.8236 5.9665 6.5625 6.0451 6.5546 9.3983 1.0358 1.0582 1.0617 1.1066 1.0985 1.1002 1.1027 1.0865 1.0855 1.0875 1.0874 1.0921 1.0959 1.0961 1.0970 1.1016 0.0002 0.0005 0.0046 0.0059 0.0101 0.0188 0.0319 0.0384 0.0593 0.0864 0.0511 0.1920 0.2889 0.3020 0.2348 0.2345 0.2731 0.2874 0.4144 0.4749 0.8263 0.5541 1.0862 1.4269 1.5659 1.5568 0.5063 1.1878 0.9787 0.8088 1.2512 0.4178 1.1356 0.5462 0.5343 0.9039 1.5268 0.8819 0.9707 0.8022 0.7934 0.7904 2.8782 0.7649 3.8830 1.7159 1.5194 1.2150 1.1289 1.3084 1.6038 1.0614 1.1160 0.8537 0.9284 1.1664 1.6298 1.4655 1.0488 1.5147 2.9606 1.4842 1.3496 1.5678 2.8429 9.6365 1.4648 4.0737 2.8847 1.3756 1.3136 1.3676 2.7236 1.3902 3.8248 8.6555 9.7660 9.2662 10.1317 14.8039 5.4780 5.6539 5.6910 6.1451 6.1899 6.2191 6.2762 6.2360 6.2364 6.2638 6.2763 6.3438 6.3879 6.4040 6.4272 6.5013 0.6881 0.4544 0.4795 1.4977 0.0229 0.3594 0.1744 4.1384 5.2085 1.3515 0.6353 0.3174 6.9092 2.6851 8.1709 0.6155 0.1609 0.1827 1.6442 13.6908 4.7303 6.7006 8.0763 0.1989 0.3512 9.7977 46.8701 0.9875 40.0124 57.9189 2.6667 4.0745 11.4173 1.8651 0.9693 28.5187 15.5406 12.0048 10.5600 5.8865 0.3916 0.3160 0.3942 0.0753 13.7205 3.8595 80.9061 3.9855 10.3406 171.1857 8.4366 70.8465 6.4937 0.0404 0.4502 2.8187 2.2161 179.7034 3.0139 64.8502 0.1615 6.5022 7.8410 1.9065 8.0277 1.8396 21.2474 6.5744 5.8995 16.3354 11.0951 7.3107 51.7827 13.4313 13.7178 0.8923 2.1175 9.4106 22.6240 145.2821 21.8822 17.9682 15.5407 8.1856 29.1058 6.6040 45.7793 20.3108 0.3800 6.1380 8.5410 12.3578 9.8927 51.8618 2.8134 26.5567 8 8 6 6 6 6 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 -0.10 0.01 0.00 0.08 -0.03 0.03 0.02 -0.08 0.06 0.03 -0.02 0.01 0.01 -0.11 0.07 0.04 0.01 -0.01 -0.02 -0.07 0.12 0.07 -0.06 -0.02 -0.01 -0.05 0.09 0.07 -0.03 -0.04 0.07 0.07 -0.08 0.02 -0.03 0.03 0.01 -0.04 0.03 0.08 0.10 -0.11 0.03 0.00 0.01 0.06 0.07 -0.06 -0.14 0.09 -0.05 -0.26 0.14 -0.08 0.01 -0.16 0.02 0.02 -0.13 0.13 -0.06 -0.09 0.18 0.10 -0.06 -0.06 -0.04 -0.04 0.14 0.11 -0.02 -0.11 0.09 0.10 -0.11 0.00 -0.08 0.08 0.10 0.15 -0.16 0.02 -0.02 0.04 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