Gaussian 09 GINC-KIMIK2028 CBGUSER 000236492 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.17549999999983 0 1 AuxInfo=1/0/N:20,21,16,17,12,13,14,15,6,7,10,11,8,9,18,19,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5s7;s8;s9;s6;s7;s10;s11;s12s14;s13s15;s1s3s10;s2s4s11;s1;s2;s5;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28125.inp" -scrdir="/scratch/" chk=000236492.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236492 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 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 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 R36 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 20 20 20 21 21 21 18 20 19 21 18 19 8 9 22 7 8 12 9 13 10 11 14 18 15 19 16 23 17 24 16 25 17 26 27 28 29 30 31 32 33 34 1.3791 1.4541 1.3791 1.4541 1.2143 1.2143 1.4063 1.4063 1.0262 1.4536 1.4445 1.39 1.4445 1.39 1.4062 1.4062 1.4047 1.4701 1.4047 1.4701 1.4015 1.0896 1.4015 1.0896 1.3992 1.0948 1.3992 1.0948 1.0891 1.0891 1.0947 1.0947 1.0949 1.0947 1.0947 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 18 19 8 8 9 7 7 8 6 6 9 5 5 6 5 5 7 8 8 14 9 9 15 6 6 16 7 7 17 10 10 16 11 11 17 12 12 14 13 13 15 1 1 3 2 2 4 1 1 1 29 29 30 2 2 2 32 32 33 1 2 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 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 9 22 22 8 12 12 9 13 13 6 10 10 7 11 11 14 18 18 15 19 19 16 23 23 17 24 24 16 25 25 17 26 26 14 27 27 15 28 28 3 10 10 4 11 11 29 30 31 30 31 31 32 33 34 33 34 34 116.0634 116.0634 108.1896 125.9052 125.9052 106.5833 133.8008 119.616 106.5833 133.8008 119.616 109.3219 129.4626 121.2155 109.3219 129.4625 121.2155 117.4514 119.5989 122.9497 117.4513 119.5988 122.9499 118.963 120.445 120.592 118.963 120.4451 120.5918 121.4114 118.5778 120.0108 121.4115 118.5777 120.0108 121.3428 119.4128 119.2444 121.3427 119.4128 119.2445 121.2508 111.1104 127.6387 121.2508 111.1104 127.6388 109.5599 109.561 102.4211 110.632 112.1695 112.17 109.5599 109.5611 102.4211 110.632 112.1697 112.1698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 18 18 18 21 21 19 19 19 9 9 22 22 8 8 22 22 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 5 5 6 6 5 5 7 7 8 8 18 18 8 8 14 14 9 9 19 19 9 9 15 15 6 6 23 23 7 7 24 24 10 10 25 25 11 11 26 26 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 20 20 20 19 19 21 21 21 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 3 10 29 30 31 4 11 32 33 34 6 10 6 10 7 11 7 11 9 13 9 13 5 10 5 10 16 23 16 23 5 11 5 11 17 24 17 24 14 18 14 18 15 19 15 19 16 25 16 25 1 3 1 3 17 26 17 26 2 4 2 4 14 27 14 27 15 28 15 28 12 27 12 27 13 28 13 28 -0.0112 179.993 60.7776 -60.7622 -179.9928 -0.0024 -179.9996 60.781 -60.7589 -179.9892 0.0008 179.9965 179.9985 -0.0058 -0.0013 -179.996 -179.999 0.0063 -0.0009 179.9966 -179.9892 0.0082 0.0001 -179.9961 179.9904 -0.0058 179.9847 -0.0087 -0.0024 -179.9958 0.0014 179.9965 -179.9965 -0.0014 -179.9945 0.0027 0.0027 179.9999 -179.986 0.0066 0.0094 -179.998 179.9935 -0.0073 -0.0005 179.9986 -0.005 179.9949 -179.9973 0.0026 179.934 -0.0614 -0.0738 179.9308 0.0011 -179.9981 -179.9981 0.0027 179.9876 -0.0095 -0.0133 179.9897 0.0069 -179.9941 -179.9998 -0.0007 -0.0022 179.9985 -179.9994 0.0013 -0.0031 179.9978 179.9969 -0.0021 0.0003 179.9995 179.9995 -0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 204 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= 11628 NPrTT= 60511 LenC2= 10047 LenP2D= 32287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.76D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00976 0.00976 0.01162 0.01162 0.01421 0.01421 0.01574 0.01609 0.01651 0.01715 0.01725 0.01765 0.01790 0.01800 0.01807 0.01968 0.01968 0.02041 0.02041 0.02062 0.02062 0.02085 0.02085 0.02110 0.02110 0.02154 0.02154 0.10093 0.10132 0.10622 0.10622 0.15233 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16034 0.21924 0.22099 0.22510 0.23488 0.23559 0.24025 0.24917 0.24934 0.25000 0.25000 0.25000 0.25000 0.25000 0.25081 0.25725 0.29185 0.32545 0.33994 0.34258 0.34261 0.34265 0.34279 0.34279 0.34279 0.34314 0.34411 0.34854 0.34865 0.34914 0.34932 0.35584 0.35730 0.37458 0.37710 0.39054 0.41668 0.41672 0.42806 0.43228 0.43329 0.43787 0.43832 0.44970 0.45077 0.45370 0.46127 0.46740 0.47186 0.49259 0.50131 0.75458 0.97969 RFO step: Lambda=-4.07992867D-06. 1 2 3 0.00162212 0.00000135 0.00000000 0.00000102 0.00000018 0.00000018 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 R36 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 A59 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 2.64226 2.79707 2.64227 2.79707 2.38702 2.38702 2.63534 2.63534 1.93909 2.75899 2.72092 2.66651 2.72092 2.66651 2.68454 2.68454 2.68247 2.79195 2.68247 2.79195 2.67539 2.07078 2.67539 2.07078 2.67489 2.06651 2.67489 2.06651 2.06875 2.06875 2.08482 2.08482 2.07710 2.08482 2.08482 2.07710 2.01093 2.01093 1.90702 2.18808 2.18808 1.85752 2.34076 2.08491 1.85752 2.34076 2.08491 1.90136 2.25716 2.12466 1.90136 2.25716 2.12466 2.04913 2.08227 2.15178 2.04913 2.08227 2.15178 2.07963 2.10663 2.09693 2.07963 2.10663 2.09693 2.11677 2.06364 2.10278 2.11677 2.06364 2.10278 2.11127 2.08895 2.08297 2.11127 2.08895 2.08297 2.13477 1.97185 2.17657 2.13477 1.97185 2.17657 1.92615 1.92615 1.82972 1.90209 1.93961 1.93962 1.92615 1.92616 1.82972 1.90209 1.93961 1.93962 -0.00006 -3.14154 1.05178 -1.05162 -3.14152 0.00013 3.14146 1.05183 -1.05157 -3.14147 -0.00006 3.14157 3.14158 0.00002 0.00004 -3.14156 3.14159 -0.00001 -0.00003 3.14158 -3.14159 0.00003 0.00005 -3.14157 -3.14157 -0.00001 3.14156 -0.00004 0.00001 -3.14159 0.00000 -3.14159 3.14157 -0.00001 3.14158 -0.00001 0.00001 -3.14158 3.14156 -0.00003 0.00000 -3.14159 -3.14158 0.00003 0.00001 -3.14157 0.00001 -3.14159 -3.14159 0.00000 3.14145 -0.00003 -0.00014 3.14157 0.00000 -3.14159 3.14158 -0.00001 -3.14145 -0.00013 0.00015 3.14147 0.00000 -3.14158 -3.14159 0.00002 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14157 3.14158 -0.00002 0.00000 3.14159 3.14159 -0.00001 -0.00074 0.00028 -0.00074 0.00028 0.00026 0.00026 0.00016 0.00016 -0.00003 0.00011 0.00005 -0.00017 0.00005 -0.00017 -0.00004 -0.00004 0.00010 -0.00020 0.00010 -0.00020 0.00000 -0.00004 0.00000 -0.00004 -0.00016 0.00000 -0.00016 0.00000 -0.00001 -0.00001 -0.00013 -0.00013 -0.00009 -0.00013 -0.00013 -0.00009 0.00029 0.00029 0.00006 -0.00003 -0.00003 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 -0.00007 0.00007 0.00000 -0.00007 0.00007 0.00000 -0.00005 0.00015 -0.00011 -0.00005 0.00015 -0.00011 0.00006 -0.00007 0.00001 0.00006 -0.00007 0.00001 0.00003 0.00003 -0.00006 0.00003 0.00003 -0.00006 -0.00002 0.00003 0.00000 -0.00002 0.00003 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00009 -0.00008 -0.00019 0.00009 0.00013 0.00013 -0.00008 -0.00009 -0.00019 0.00009 0.00013 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00001 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 -0.00030 0.00060 -0.00030 0.00060 0.00077 0.00077 -0.00016 -0.00016 0.00012 -0.00002 -0.00002 -0.00011 -0.00002 -0.00011 -0.00009 -0.00009 -0.00017 -0.00081 -0.00017 -0.00081 -0.00027 -0.00008 -0.00027 -0.00008 -0.00010 0.00003 -0.00010 0.00003 -0.00006 -0.00006 -0.00018 -0.00018 -0.00004 -0.00018 -0.00018 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0.00011 -0.00003 -0.00008 -0.00027 0.00029 -0.00002 -0.00027 0.00029 -0.00002 -0.00015 0.00077 -0.00062 -0.00015 0.00077 -0.00062 0.00024 -0.00037 0.00013 0.00024 -0.00037 0.00013 0.00015 0.00022 -0.00037 0.00015 0.00022 -0.00037 -0.00015 0.00020 -0.00005 -0.00015 0.00020 -0.00005 -0.00020 0.00059 -0.00038 -0.00020 0.00059 -0.00038 -0.00071 -0.00070 -0.00140 0.00055 0.00109 0.00109 -0.00070 -0.00071 -0.00140 0.00055 0.00109 0.00109 0.00025 -0.00025 -0.00014 0.00010 -0.00002 -0.00061 0.00063 -0.00014 0.00010 -0.00002 0.00012 0.00006 0.00007 0.00000 -0.00008 -0.00008 -0.00002 -0.00002 0.00007 0.00005 0.00001 -0.00002 -0.00012 -0.00006 -0.00007 0.00000 0.00006 0.00005 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00010 0.00008 0.00002 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00036 -0.00015 0.00034 -0.00017 0.00003 0.00001 0.00003 0.00001 -0.00063 0.00065 -0.00063 0.00064 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 2.64044 2.79821 2.64044 2.79821 2.38793 2.38793 2.63561 2.63561 1.93909 2.75931 2.72104 2.66615 2.72104 2.66615 2.68453 2.68453 2.68271 2.79094 2.68271 2.79094 2.67530 2.07064 2.67530 2.07064 2.67453 2.06654 2.67453 2.06654 2.06871 2.06871 2.08438 2.08438 2.07681 2.08438 2.08438 2.07681 2.01202 2.01202 1.90735 2.18792 2.18792 1.85762 2.34073 2.08483 1.85762 2.34073 2.08483 1.90109 2.25745 2.12465 1.90109 2.25745 2.12465 2.04898 2.08304 2.15116 2.04898 2.08304 2.15116 2.07987 2.10626 2.09705 2.07987 2.10626 2.09705 2.11692 2.06386 2.10241 2.11692 2.06386 2.10241 2.11112 2.08915 2.08292 2.11112 2.08915 2.08292 2.13457 1.97244 2.17619 2.13457 1.97243 2.17619 1.92544 1.92545 1.82832 1.90263 1.94070 1.94071 1.92544 1.92544 1.82832 1.90263 1.94070 1.94071 0.00019 3.14140 1.05164 -1.05152 -3.14154 -0.00048 -3.14109 1.05169 -1.05147 -3.14149 0.00007 -3.14156 -3.14154 0.00002 -0.00004 3.14155 3.14156 -0.00003 0.00004 -3.14156 -3.14158 0.00001 -0.00006 3.14156 3.14155 -0.00001 -3.14156 0.00002 0.00000 3.14158 0.00000 -3.14159 -3.14159 0.00001 -3.14159 0.00000 0.00000 3.14158 -3.14153 0.00005 0.00002 -3.14158 3.14158 0.00000 -0.00002 3.14158 -0.00002 3.14159 3.14158 0.00000 -3.14138 -0.00018 0.00020 3.14140 0.00002 -3.14158 -3.14158 0.00000 3.14111 0.00052 -0.00048 -3.14107 0.00000 3.14159 -3.14158 0.00001 0.00001 3.14159 -3.14158 0.00000 0.00001 -3.14158 3.14159 0.00000 -0.00002 3.14158 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000742 0.000114 0.007157 0.001622 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.896853e-06 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 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 20 20 20 21 21 21 18 20 19 21 18 19 8 9 22 7 8 12 9 13 10 11 14 18 15 19 16 23 17 24 16 25 17 26 27 28 29 30 31 32 33 34 1.3982 1.4801 1.3982 1.4801 1.2632 1.2632 1.3946 1.3946 1.0261 1.46 1.4398 1.4111 1.4398 1.4111 1.4206 1.4206 1.4195 1.4774 1.4195 1.4774 1.4158 1.0958 1.4158 1.0958 1.4155 1.0935 1.4155 1.0935 1.0947 1.0947 1.1032 1.1032 1.0992 1.1032 1.1032 1.0992 -DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 A59 18 19 8 8 9 7 7 8 6 6 9 5 5 6 5 5 7 8 8 14 9 9 15 6 6 16 7 7 17 10 10 16 11 11 17 12 12 14 13 13 15 1 1 3 2 2 4 1 1 1 29 29 30 2 2 2 32 32 33 1 2 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 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 9 22 22 8 12 12 9 13 13 6 10 10 7 11 11 14 18 18 15 19 19 16 23 23 17 24 24 16 25 25 17 26 26 14 27 27 15 28 28 3 10 10 4 11 11 29 30 31 30 31 31 32 33 34 33 34 34 115.2175 115.2176 109.2642 125.3679 125.368 106.4279 134.1158 119.4564 106.4278 134.1159 119.4563 108.9401 129.3257 121.7342 108.9401 129.3256 121.7343 117.4067 119.3052 123.2881 117.4067 119.3053 123.288 119.1542 120.7008 120.145 119.1542 120.7008 120.145 121.2818 118.2379 120.4803 121.2818 118.2378 120.4804 120.9667 119.6879 119.3454 120.9667 119.6878 119.3455 122.3131 112.9786 124.7082 122.3132 112.9785 124.7083 110.3603 110.3603 104.8353 108.9815 111.1316 111.1319 110.36 110.3606 104.8352 108.9815 111.1316 111.132 -DE/DX = 0.0003|-DE/DX = 0.0003|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 20 20 18 18 18 21 21 19 19 19 9 9 22 22 8 8 22 22 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 5 5 6 6 5 5 7 7 8 8 18 18 8 8 14 14 9 9 19 19 9 9 15 15 6 6 23 23 7 7 24 24 10 10 25 25 11 11 26 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 18 18 20 20 20 19 19 21 21 21 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 3 10 29 30 31 4 11 32 33 34 6 10 6 10 7 11 7 11 9 13 9 13 5 10 5 10 16 23 16 23 5 11 5 11 17 24 17 24 14 18 14 18 15 19 15 19 16 25 16 25 1 3 1 3 17 26 17 26 2 4 2 4 14 27 14 27 15 28 15 28 12 27 12 27 13 28 13 -0.0035 180.0029 60.2627 -60.2534 -179.9956 0.0073 -180.0078 60.2656 -60.2505 -179.9928 -0.0032 -180.0013 -180.0007 0.0011 0.002 180.0016 179.9996 -0.0008 -0.0018 -180.0006 -179.9997 0.0015 0.0031 180.0013 180.0013 -0.0004 -180.002 -0.0021 0.0003 180.0003 -0.0001 -179.9997 -180.001 -0.0007 -180.0008 -0.0007 0.0005 180.0006 -180.0021 -0.0018 0.0 -179.9997 180.001 0.0016 0.0005 180.0012 0.0005 180.0004 180.0001 0.0 -180.0083 -0.0016 -0.0079 179.9988 -0.0003 -179.9999 -180.0009 -0.0006 180.0081 -0.0074 0.0087 -180.0068 0.0001 180.0009 -179.9998 0.001 -0.0003 180.0001 -180.0004 -0.0001 -0.0006 -180.0014 179.9995 -0.0013 0.0001 179.9998 179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:20,21,16,17,12,13,14,15,6,7,10,11,8,9,18,19,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5s7;s8;s9;s6;s7;s10;s11;s12s14;s13s15;s1s3s10;s2s4s11;s1;s2;s5;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.501178 0.000000 2.261429 6.444538 0.000000 6.444535 2.261430 4.283876 0.000000 4.390203 4.390201 2.873472 2.873468 0.000000 4.832895 5.976106 4.360631 5.024137 2.325645 0.000000 5.976106 4.832895 5.024140 4.360630 2.325645 1.453560 0.000000 3.657828 5.722456 2.917907 4.274739 1.406274 1.444546 2.323385 0.000000 5.722457 3.657828 4.274744 2.917906 1.406275 2.323384 1.444546 2.278132 0.000000 2.350240 6.929973 2.411599 5.218492 2.543410 2.483913 3.665620 1.406249 3.656072 0.000000 6.929975 2.350240 5.218496 2.411599 2.543410 3.665620 2.483913 3.656072 1.406250 4.999414 0.000000 5.014472 7.338925 5.147825 6.400778 3.629302 1.390005 2.615698 2.450183 3.701129 2.860270 5.006788 0.000000 7.338924 5.014474 6.400780 5.147825 3.629302 2.615698 1.390004 3.701129 2.450182 5.006787 2.860270 3.377751 0.000000 2.732954 8.122611 3.665418 6.551202 3.758680 2.802480 4.225843 2.402496 4.631501 1.404701 6.031643 2.441698 5.404501 0.000000 8.122611 2.732956 6.551205 3.665419 3.758679 4.225843 2.802480 4.631501 2.402495 6.031642 1.404700 5.404501 2.441699 6.882313 0.000000 4.132041 8.295970 4.853445 7.045084 4.172086 2.404804 3.825096 2.782710 4.648782 2.445299 6.034277 1.401515 4.746122 1.399160 6.622118 0.000000 8.295970 4.132044 7.045088 4.853446 4.172086 3.825096 2.404804 4.648783 2.782710 6.034276 2.445300 4.746123 1.401516 6.622119 1.399161 6.087314 0.000000 1.379146 7.131482 1.214268 5.113132 3.032271 3.823436 4.794718 2.486134 4.393179 1.470082 5.563401 4.330019 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9.941896 4.008833 10.972530 6.514486 11.450154 1.816482 1.816485 0.000000 8.783131 2.131720 6.481973 2.699048 5.386911 7.374240 6.472816 6.765774 5.131384 7.723632 4.096478 8.776309 6.909869 9.066888 4.782352 9.526824 6.172206 7.510432 2.724380 8.994051 1.103239 4.858142 9.392947 7.991088 9.862836 4.453453 10.611471 6.839906 8.735717 8.549172 10.087790 0.000000 8.782728 2.131726 6.481637 2.698760 5.386602 7.373950 6.472588 6.765457 5.131149 7.723287 4.096336 8.776009 6.909703 9.066538 4.782299 9.526494 6.172120 7.510077 2.724279 8.993640 1.103238 4.857815 9.392667 7.990918 9.862472 4.453506 10.611141 6.839868 8.548668 8.735412 10.087368 1.796121 0.000000 10.101170 2.057200 7.818029 3.785940 6.324035 8.072284 6.953179 7.697746 5.749835 8.809366 4.455144 9.467267 7.084382 10.094173 4.685733 10.383606 6.072313 8.772857 3.312707 10.418410 1.099154 5.973460 9.941893 8.124745 10.972535 4.008821 11.450155 6.514475 10.087501 10.087654 11.517200 1.816482 1.816485 0.000000 0.4627732 0.2081785 0.1438520 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= 230 230 230 230 232 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 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= 11628 NPrTT= 60511 LenC2= 10021 LenP2D= 32181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.16D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 232 232 232 232 232 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -971.634391487316 -971.575868788045 0.058522699271 -971.867396294068 -0.291527506022 -971.857843682928 0.009552611140 -971.951152775395 -0.093309092467 -971.972833641089 -0.021680865694 -971.974039501255 -0.001205860166 -971.974203666048 -0.000164164794 -971.974214000790 -0.000010334742 -971.974315259865 -0.000101259075 -971.974315327218 -0.000000067354 -971.974315525462 -0.000000198244 -971.974315582752 -0.000000057290 -971.974315607120 -0.000000024369 -971.974315607442 -0.000000000322 -971.974315607571 -0.000000000129 -971.974315607554 0.000000000017 -971.974315608 17 9.683329019859e+02 -5.426468283679e+03 1.908001943791e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.85703262e-05 -3.78768581e-01 -2.41122542e-04 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 8 8 7 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 -0.012175822 -0.013765695 -0.000008294 0.012173166 -0.013767628 0.000000882 0.050262239 0.050931038 0.000053876 -0.050254714 0.050937721 -0.000016704 -0.000000585 -0.012219419 -0.000011625 0.009646710 0.016463583 0.000005578 -0.009645085 0.016464622 -0.000005392 0.012725361 -0.000162137 0.000008313 -0.012725463 -0.000159622 0.000001255 0.005135040 0.006122410 0.000007162 -0.005135437 0.006123202 -0.000004130 -0.000012319 -0.010068609 0.000004762 0.000012216 -0.010068890 0.000002650 -0.013721899 0.001663859 -0.000005568 0.013722806 0.001661140 0.000002262 -0.007525073 -0.009156018 -0.000003147 0.007523330 -0.009155997 -0.000001450 -0.035699590 -0.045255787 -0.000049441 0.035694073 -0.045260046 0.000018223 -0.005891888 -0.001431209 -0.000007585 0.005891642 -0.001432093 -0.000000168 -0.000000183 -0.001642461 0.000006893 0.000431710 -0.004154029 -0.000000781 -0.000432759 -0.004154318 -0.000000801 0.001480145 0.000422851 -0.000001790 -0.001479857 0.000423071 -0.000001091 -0.002956960 -0.002667511 0.000000091 0.002956617 -0.002667910 0.000000428 0.000183586 0.005969154 -0.003089918 0.000177287 0.005966883 0.003094892 -0.003771006 0.006052148 -0.000001734 -0.000180168 0.005968743 0.003092888 -0.000179036 0.005967356 -0.003091646 0.003771918 0.006051597 0.000001110 0.050937721 0.014067798 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -971.986813104903 -971.986867109622 -0.000054004719 -971.986832339502 0.000034770120 -971.986885560277 -0.000053220774 -971.986969706433 -0.000084146156 -971.986969295117 0.000000411315 -971.986970027575 -0.000000732458 -971.986970047644 -0.000000020068 -971.986970109344 -0.000000061701 -971.986970110827 -0.000000001483 -971.986970111279 -0.000000000452 -971.986970111274 0.000000000005 -971.986970111 12 9.673912726163e+02 -5.404364940423e+03 1.897585194059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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 V V V V V V V V V V V V V V -18.807739 -18.807739 -18.759656 -18.759655 -14.040404 -10.030073 -10.030056 -9.956096 -9.956084 -9.950531 -9.950530 -9.929877 -9.929869 -9.921460 -9.921454 -9.920744 -9.920557 -9.917099 -9.917091 -9.911246 -9.911238 -1.007266 -1.007125 -0.930129 -0.928688 -0.906538 -0.786573 -0.778681 -0.730539 -0.707771 -0.682999 -0.674441 -0.652307 -0.650679 -0.605836 -0.573910 -0.554452 -0.552999 -0.536617 -0.498556 -0.481376 -0.476678 -0.474914 -0.448795 -0.430333 -0.425055 -0.423529 -0.423483 -0.413785 -0.406025 -0.402088 -0.395941 -0.382696 -0.379040 -0.377158 -0.375684 -0.364565 -0.352742 -0.343188 -0.336333 -0.322103 -0.317216 -0.314752 -0.304634 -0.303222 -0.301210 -0.261845 -0.257767 -0.256895 -0.239118 -0.233388 -0.229727 -0.207799 -0.195903 -0.092378 -0.084956 -0.027940 -0.025116 -0.005296 0.030070 0.042396 0.042578 0.088844 0.090310 0.097064 0.098322 0.111251 0.111770 0.128326 0.130023 0.131300 0.137656 0.157335 0.159262 0.171315 0.173334 0.173451 0.173986 0.180293 0.187377 0.192348 0.200012 0.206724 0.217058 0.217557 0.224351 0.225770 0.229182 0.232942 0.239719 0.251376 0.253375 0.255224 0.261095 0.276250 0.277122 0.279269 0.287231 0.292982 0.298159 0.306287 0.315387 0.317104 0.323786 0.330709 0.333262 0.347919 0.348011 0.355069 0.359598 0.363500 0.366776 0.368675 0.380857 0.390936 0.395049 0.398800 0.408628 0.410985 0.414159 0.425020 0.432932 0.451483 0.459315 0.463708 0.474192 0.480213 0.502571 0.505947 0.510613 0.529501 0.537394 0.540902 0.561182 0.578065 0.589601 0.606128 0.606878 0.612388 0.636433 0.638614 0.657965 0.665273 0.673510 0.690736 0.704243 0.724875 0.733361 0.736733 0.742391 0.774067 0.785951 0.811591 0.812635 0.818872 0.829334 0.846419 0.852546 0.880616 0.894684 0.922536 0.934238 0.947211 0.977201 0.985748 0.995625 0.997063 1.005842 1.033098 1.043964 1.044651 1.057755 1.063286 1.075709 1.083880 1.084273 1.128662 1.147806 1.168944 1.171497 1.172897 1.198733 1.216275 1.243745 1.273084 1.284049 1.320021 1.328042 1.442561 1.460943 1.527314 1.651314 1.703900 1.738048 1.755007 22.245381 22.448405 22.499344 22.508223 22.511850 22.526094 22.558450 22.603138 22.609829 22.623659 22.663907 22.697050 22.724562 22.741389 22.778378 22.809933 31.534598 41.506638 41.519297 41.550016 41.560254 29.115974 29.116100 29.117063 29.117301 22.043858 15.954750 15.956649 15.951747 15.953065 15.958446 15.958515 15.952257 15.953069 15.953627 15.955200 15.953008 15.952189 15.954257 15.955075 15.955312 15.956237 2.478289 2.480952 2.721667 2.808034 1.891906 1.538036 1.605284 1.633472 1.656112 1.707663 1.688045 1.690170 1.704750 1.501085 1.731822 1.519325 1.547072 1.640819 1.851328 1.554625 1.580887 1.431962 1.568978 1.362789 1.273000 1.295897 1.633832 1.923597 1.310361 1.801741 1.058044 1.864023 1.694055 1.495718 1.455001 1.229983 1.403569 1.427114 1.488852 1.548512 1.198082 1.584961 2.128441 2.142717 1.194440 1.321176 2.285458 2.235451 1.309529 2.446730 2.471100 1.275905 1.519577 1.643794 1.914121 1.907110 1.569334 1.758539 1.946396 2.025516 2.035208 1.280645 1.259565 1.291423 1.168282 1.996044 1.518576 1.546782 1.396434 1.904179 1.304132 1.911943 1.947854 1.512459 1.107872 1.110873 1.533996 1.593443 1.278924 1.630808 1.836181 1.150533 2.185879 1.864921 1.186627 1.192438 1.758701 1.506564 1.061360 1.635823 1.754379 1.256146 1.609276 1.268963 1.700598 1.799460 1.789094 1.290818 1.818113 2.253680 1.310515 1.918383 1.350890 1.711095 1.497089 1.555540 1.814966 2.317150 1.426692 1.992509 1.456109 2.335906 2.305093 1.519318 2.551376 1.392868 1.546444 2.193787 2.463112 2.214825 1.558147 2.199949 1.516626 2.380451 2.768921 2.316933 1.900959 1.903597 1.616176 2.299481 1.583387 2.535827 1.637733 2.168684 2.441954 2.324547 2.708492 1.962027 3.182339 2.569737 2.234207 2.481251 2.994611 2.913311 2.716371 2.644573 2.487065 2.648494 2.516758 2.545359 2.699216 2.377229 2.357197 2.709789 2.679376 2.850269 2.882673 2.907645 2.514084 2.866558 2.817463 2.927929 2.834763 2.810515 2.953811 2.983310 2.901036 2.643082 2.505200 2.505195 2.758344 2.837271 2.750772 2.710476 2.650724 2.766145 2.896271 2.714355 2.910093 3.073994 2.916281 3.018290 3.017335 3.025328 2.952830 3.036704 2.939022 2.979826 2.993933 3.997249 5.051695 5.060371 5.384091 5.431988 57.411920 57.409093 57.403110 57.390943 57.394065 57.405749 57.411411 57.403980 57.402979 57.403634 57.400964 57.396687 57.392848 57.408169 57.385582 57.381258 80.071558 105.849506 105.847414 105.840818 105.839898 9.673912726163D+02 PT1283.500S 2017-12-16T03:27:53.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O N C C C C C C C C C C C C C C C C H H H H H H 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6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13239 0.85929 0.95015 0.89572 1.07105 1.08045 1.26498 0.26270 0.29106 0.47637 1.13239 0.85929 0.95015 0.89572 1.07101 1.08048 1.26498 0.26266 0.29109 0.47637 1.13251 0.85918 0.97126 0.86806 1.18209 1.16622 1.03112 0.36083 0.31372 0.39633 1.13251 0.85918 0.97126 0.86806 1.18213 1.16618 1.03112 0.36087 0.31368 0.39633 1.15912 0.83106 0.82661 0.75376 0.95479 1.03475 1.13446 0.10263 0.21747 0.43108 1.17427 0.81381 0.74786 0.44194 0.91096 0.90879 0.81503 -0.13221 -0.12197 0.23111 1.17427 0.81381 0.74786 0.44194 0.91096 0.90880 0.81503 -0.13222 -0.12196 0.23111 1.17433 0.81372 0.75787 0.37844 0.89184 0.89456 0.80233 -0.05990 0.08499 0.19867 1.17433 0.81372 0.75787 0.37844 0.89186 0.89454 0.80233 -0.05991 0.08500 0.19867 1.17424 0.81388 0.74507 0.46323 0.91309 0.89125 0.83801 -0.15479 -0.08814 0.24197 1.17424 0.81388 0.74507 0.46323 0.91308 0.89125 0.83801 -0.15477 -0.08816 0.24197 1.17439 0.81401 0.75256 0.56662 0.91963 0.94351 0.74326 0.08002 0.17237 0.23447 1.17439 0.81401 0.75256 0.56662 0.91963 0.94351 0.74326 0.08003 0.17235 0.23447 1.17440 0.81398 0.75294 0.59194 0.95111 0.91456 0.73627 0.16309 0.02080 0.22706 1.17440 0.81398 0.75294 0.59194 0.95111 0.91455 0.73627 0.16310 0.02079 0.22706 1.17438 0.81415 0.75074 0.52668 0.91877 0.92185 0.77489 0.03812 0.05781 0.25748 1.17438 0.81415 0.75074 0.52668 0.91876 0.92185 0.77489 0.03809 0.05784 0.25748 1.17459 0.81375 0.79944 0.25858 0.79013 0.92390 0.73882 0.06903 0.07747 0.17874 1.17459 0.81375 0.79944 0.25858 0.79013 0.92390 0.73882 0.06903 0.07748 0.17874 1.17437 0.81431 0.75160 0.67162 0.94729 0.70142 0.97982 0.19113 0.06496 0.20501 1.17437 0.81431 0.75160 0.67162 0.94726 0.70145 0.97982 0.19112 0.06497 0.20501 0.46284 0.12262 0.51532 0.24562 0.51532 0.24562 0.51184 0.22069 0.51184 0.22069 0.51528 0.25630 0.51528 0.25630 0.50963 0.24725 0.50963 0.24724 0.51312 0.25492 0.50963 0.24725 0.50963 0.24724 0.51312 0.25492 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 O O N 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 -0.284168 -0.284169 -0.281318 -0.281317 -0.445731 0.210398 0.210397 0.063156 0.063156 0.162204 0.162203 -0.400836 -0.400836 -0.346148 -0.346147 -0.234871 -0.234871 0.175543 0.175543 -0.501528 -0.501528 0.414536 0.239062 0.239062 0.267476 0.267476 0.228421 0.228421 0.243124 0.243126 0.231956 0.243121 0.243128 0.231957 0.00000 -2.26796246e-05 -3.56001699e-01 -8.37996447e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 -0.9049 -0.0002 0.9049 -93.4097 -103.9710 -124.3603 -0.0008 0.0039 -0.0016 13.8373 3.2760 -17.1133 -0.0008 0.0039 -0.0016 0.0013 -26.5527 0.1685 -0.0189 76.0828 0.0347 -0.0060 14.9212 0.0443 0.0077 -5436.2618 -2657.2903 -140.2030 0.1764 -0.3049 0.0361 0.0652 -0.4313 0.0599 -1063.7022 -1111.9821 -532.5360 -0.0548 -0.0711 0.0426 0 -971.9869701 9.636E-9 2.436E-4 10.2876729,2.4356244,-12.7232972,-0.0005935,0.002896,-0.0011811 C01 [X(C16H13N1O4)] -0.0000227 -0.3560017 -0.0000838 @ 0.000896291 -0.000253906 0.000004551 -0.000896368 -0.000253779 0.000008496 0.000181812 0.000182814 0.000004030 -0.000181815 0.000182841 0.000011959 -0.000000005 0.000076057 0.000004301 -0.000133591 -0.000189690 0.000004289 0.000133564 -0.000189707 -0.000003384 -0.000291943 -0.000022572 -0.000004316 0.000291957 -0.000022611 -0.000000293 0.000196106 0.000313146 0.000002191 -0.000196028 0.000313185 0.000008840 0.000064334 0.000139245 0.000000001 -0.000064318 0.000139278 0.000000238 0.000007066 -0.000150551 0.000001062 -0.000007101 -0.000150510 0.000001697 -0.000086988 0.000084310 0.000000038 0.000087028 0.000084308 -0.000001211 -0.000994750 -0.000403530 -0.000013389 0.000994727 -0.000403657 -0.000031699 -0.000259003 0.000667064 0.000000462 0.000259093 0.000667064 0.000001011 -0.000000010 -0.000030233 0.000001113 0.000026357 0.000050778 0.000000358 -0.000026320 0.000050792 0.000000319 -0.000014463 -0.000044101 0.000000335 0.000014470 -0.000044070 0.000000008 -0.000004233 0.000017367 -0.000000875 0.000004252 0.000017389 0.000000045 0.000012703 -0.000131226 0.000089174 0.000012125 -0.000130653 -0.000089268 0.000089349 -0.000151531 0.000000103 -0.000012214 -0.000130543 -0.000089450 -0.000012691 -0.000131283 0.000088997 -0.000089391 -0.000151487 0.000000268 270.17549999999983 AuxInfo=1/0/N:20,21,16,17,12,13,14,15,6,7,10,11,8,9,18,19,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5s7;s8;s9;s6;s7;s10;s11;s12s14;s13s15;s1s3s10;s2s4s11;s1;s2;s5;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000236492 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17549999999983 0 1 AuxInfo=1/0/N:20,21,16,17,12,13,14,15,6,7,10,11,8,9,18,19,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5s7;s8;s9;s6;s7;s10;s11;s12s14;s13s15;s1s3s10;s2s4s11;s1;s2;s5;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28569.inp" -scrdir="/scratch/" chk=000236492-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 000236492 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 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 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| 0.000995 0.000244 0.006819 0.001696 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.221478e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1567.4015000151 236 556 236 74 74 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 0 270.17549999999983 AuxInfo=1/0/N:20,21,16,17,12,13,14,15,6,7,10,11,8,9,18,19,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5s7;s8;s9;s6;s7;s10;s11;s12s14;s13s15;s1s3s10;s2s4s11;s1;s2;s5;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.491778 0.000000 2.332127 6.319521 0.000000 6.319522 2.332127 4.062463 0.000000 4.417578 4.417579 2.816036 2.816041 0.000000 4.896439 6.031009 4.338439 4.975266 2.306824 0.000000 6.031010 4.896438 4.975262 4.338443 2.306825 1.459997 0.000000 3.711053 5.752006 2.898937 4.200418 1.394561 1.439847 2.322450 0.000000 5.752006 3.711052 4.200414 2.898941 1.394561 2.322449 1.439848 2.274396 0.000000 2.398075 6.952368 2.429739 5.126026 2.544380 2.498597 3.683015 1.420599 3.663846 0.000000 6.952367 2.398072 5.126021 2.429740 2.544380 3.683015 2.498599 3.663846 1.420599 5.014810 0.000000 5.095477 7.419161 5.161613 6.368217 3.630461 1.411056 2.644019 2.462207 3.721711 2.881028 5.047132 0.000000 7.419163 5.095474 6.368214 5.161616 3.630461 2.644020 1.411056 3.721712 2.462207 5.047132 2.881030 3.424500 0.000000 2.804185 8.173212 3.715610 6.480870 3.770826 2.831557 4.260394 2.426838 4.655662 1.419505 6.068009 2.463788 5.462445 0.000000 8.173211 2.804181 6.480865 3.715610 3.770825 4.260393 2.831557 4.655662 2.426837 6.068008 1.419505 5.462443 2.463787 6.940589 0.000000 4.219675 8.373481 4.899798 7.002351 4.186680 2.437594 3.864644 2.808872 4.679753 2.470880 6.082483 1.415757 4.806180 1.415491 6.690126 0.000000 8.373481 4.219671 7.002346 4.899799 4.186680 3.864645 2.437594 4.679753 2.808871 6.082482 2.470881 4.806179 1.415757 6.690127 1.415491 6.160022 0.000000 1.398226 7.114038 1.263157 4.987170 3.034765 3.838117 4.805865 2.501104 4.391685 1.477434 5.560185 4.357854 6.213848 2.549495 6.801963 3.843202 7.075638 0.000000 7.114036 1.398227 4.987167 1.263157 3.034765 4.805865 3.838118 4.391685 2.501104 5.560186 1.477433 6.213847 4.357854 6.801965 2.549493 7.075638 3.843201 5.729599 0.000000 1.480143 9.018333 2.717666 6.726515 5.356004 6.225924 7.236618 4.929158 6.744845 3.751718 7.798148 6.543479 8.644761 4.284324 9.112547 5.699812 9.481373 2.430919 7.701078 0.000000 9.018339 1.480143 6.726522 2.717670 5.356010 7.236621 6.225926 6.744850 4.929161 7.798155 3.751717 8.644763 6.543478 9.112555 4.284319 9.481377 5.699808 7.701086 2.430922 9.319551 0.000000 4.250293 4.250297 2.231643 2.231649 1.026122 3.296246 3.296247 2.157385 2.157386 2.900649 2.900650 4.561037 4.561038 4.277791 4.277792 4.939735 4.939736 2.864905 2.864908 4.931564 4.931574 0.000000 6.161959 7.885143 6.238802 7.106527 4.491029 2.184207 2.988724 3.463667 4.298854 3.976751 5.487189 1.095807 3.310939 3.454146 5.631628 2.182511 4.724666 5.453658 6.787826 7.620127 9.199547 5.473803 0.000000 7.885145 6.161956 7.106523 6.238805 4.491029 2.988725 2.184206 4.298854 3.463667 5.487189 3.976751 3.310939 1.095807 5.631630 3.454145 4.724666 2.182510 6.787826 5.453657 9.199546 7.620124 5.473803 2.850496 0.000000 2.437958 9.102986 4.021980 7.278406 4.685877 3.925104 5.350839 3.414812 5.680054 2.163269 7.078501 3.454376 6.553833 1.093548 8.004093 2.183985 7.782600 2.761179 7.715199 3.844769 9.959980 5.047459 4.356549 6.693284 0.000000 9.102985 2.437951 7.278401 4.021978 4.685877 5.350839 3.925105 5.680053 3.414811 7.078501 2.163268 6.553833 3.454377 8.004093 1.093549 7.782601 2.183986 7.715198 2.761176 9.959972 3.844760 5.047459 6.693284 4.356550 9.058259 0.000000 4.850467 9.428825 5.854521 8.096369 5.280441 3.429995 4.796349 3.903512 5.722528 3.453796 7.108887 2.176704 5.576942 2.172759 7.625907 1.094735 6.972996 4.719819 8.147835 6.307610 10.560988 6.029434 2.508257 5.313802 2.506714 8.718975 0.000000 9.428825 4.850462 8.096363 5.854521 5.280441 4.796349 3.429995 5.722527 3.903512 7.108887 3.453796 5.576941 2.176704 7.625908 2.172759 6.972996 1.094735 8.147834 4.719817 10.560984 6.307603 6.029435 5.313802 2.508256 8.718975 2.506715 7.698710 0.000000 2.131723 8.782879 2.698940 6.481764 5.386729 6.472679 7.374068 5.131251 6.765585 4.096413 7.723425 6.909770 8.776128 4.782335 9.066675 6.172161 9.526623 2.724361 7.510224 1.103239 8.993788 4.857949 7.990983 9.392777 4.453507 9.862615 6.839892 10.611269 0.000000 2.131723 8.782963 2.698860 6.481830 5.386771 6.472718 7.374114 5.131273 6.765632 4.096400 7.723476 6.909803 8.776181 4.782323 9.066732 6.172172 9.526680 2.724294 7.510266 1.103238 8.993899 4.857987 7.991024 9.392831 4.453468 9.862673 6.839893 10.611330 1.796121 0.000000 2.057200 10.101165 3.785937 7.818024 6.324032 6.953181 8.072285 5.749836 7.697744 4.455147 8.809362 7.084388 9.467269 4.685741 10.094169 6.072322 10.383605 3.312707 8.772851 1.099154 10.418411 5.973453 8.124752 9.941896 4.008833 10.972530 6.514486 11.450154 1.816483 1.816486 0.000000 8.783130 2.131719 6.481973 2.699047 5.386911 7.374240 6.472816 6.765774 5.131384 7.723632 4.096477 8.776308 6.909869 9.066888 4.782352 9.526823 6.172206 7.510432 2.724380 8.994050 1.103239 4.858142 9.392947 7.991088 9.862836 4.453453 10.611472 6.839906 8.735716 8.549172 10.087790 0.000000 8.782728 2.131726 6.481637 2.698760 5.386603 7.373951 6.472588 6.765457 5.131149 7.723287 4.096336 8.776009 6.909704 9.066538 4.782300 9.526494 6.172121 7.510078 2.724280 8.993640 1.103238 4.857816 9.392668 7.990918 9.862473 4.453506 10.611142 6.839868 8.548668 8.735412 10.087369 1.796120 0.000000 10.101169 2.057199 7.818028 3.785940 6.324035 8.072284 6.953178 7.697746 5.749835 8.809366 4.455144 9.467267 7.084382 10.094173 4.685733 10.383605 6.072314 8.772857 3.312708 10.418410 1.099153 5.973460 9.941893 8.124744 10.972535 4.008821 11.450155 6.514475 10.087500 10.087654 11.517200 1.816483 1.816485 0.000000 C16H13NO4 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 0 270.17549999999983 AuxInfo=1/0/N:20,21,16,17,12,13,14,15,6,7,10,11,8,9,18,19,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5s7;s8;s9;s6;s7;s10;s11;s12s14;s13s15;s1s3s10;s2s4s11;s1;s2;s5;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4627732 0.2081785 0.1438520 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= 11628 NPrTT= 60511 LenC2= 10021 LenP2D= 32181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.16D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 232 232 232 232 232 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -971.654390765387 -971.518235481184 0.136155284203 -971.851199838884 -0.332964357700 -971.838951258898 0.012248579987 -971.941485976488 -0.102534717591 -971.985758276723 -0.044272300235 -971.986656811449 -0.000898534725 -971.986867905964 -0.000211094516 -971.986886847072 -0.000018941108 -971.986969579002 -0.000082731930 -971.986968156156 0.000001422846 -971.986970084917 -0.000001928762 -971.986970042176 0.000000042742 -971.986970105760 -0.000000063585 -971.986970111053 -0.000000005292 -971.986970111186 -0.000000000134 -971.986970111209 -0.000000000023 -971.986970111206 0.000000000003 -971.986970111 18 9.673912723769e+02 -5.404364923814e+03 1.897585181310e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 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= 27966 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728711. 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= 27966 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= 1.20D-14 1.00D-09 XBig12= 8.50D+02 1.65D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 2.72D+02 4.07D+00. 102 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.80D+00 1.43D-01. 102 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 5.73D-04 2.41D-03. 88 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 6.94D-08 3.36D-05. 18 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.08D-11 4.95D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 3.48D-15 5.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 516 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.038 0.000 243.457 0.033 0.007 84.171 604.412 0.000 513.944 0.070 0.013 128.208 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2710.700S 2017-12-16T03:39:20.000+01:00 -18.80774 -18.80774 -18.75966 -18.75965 -14.04040 -10.03007 -10.03006 -9.95610 -9.95608 -9.95053 -9.95053 -9.92988 -9.92987 -9.92146 -9.92145 -9.92074 -9.92056 -9.91710 -9.91709 -9.91125 -9.91124 -1.00727 -1.00712 -0.93013 -0.92869 -0.90654 -0.78657 -0.77868 -0.73054 -0.70777 -0.68300 -0.67444 -0.65231 -0.65068 -0.60584 -0.57391 -0.55445 -0.55300 -0.53662 -0.49856 -0.48138 -0.47668 -0.47491 -0.44880 -0.43033 -0.42505 -0.42353 -0.42348 -0.41379 -0.40603 -0.40209 -0.39594 -0.38270 -0.37904 -0.37716 -0.37568 -0.36456 -0.35274 -0.34319 -0.33633 -0.32210 -0.31722 -0.31475 -0.30463 -0.30322 -0.30121 -0.26185 -0.25777 -0.25689 -0.23912 -0.23339 -0.22973 -0.20780 -0.19590 -0.09238 -0.08496 -0.02794 -0.02512 -0.00530 0.03007 0.04240 0.04258 0.08884 0.09031 0.09706 0.09832 0.11125 0.11177 0.12833 0.13002 0.13130 0.13766 0.15733 0.15926 0.17132 0.17333 0.17345 0.17399 0.18029 0.18738 0.19235 0.20001 0.20672 0.21706 0.21756 0.22435 0.22577 0.22918 0.23294 0.23972 0.25138 0.25337 0.25522 0.26110 0.27625 0.27712 0.27927 0.28723 0.29298 0.29816 0.30629 0.31539 0.31710 0.32379 0.33071 0.33326 0.34792 0.34801 0.35507 0.35960 0.36350 0.36678 0.36868 0.38086 0.39094 0.39505 0.39880 0.40863 0.41099 0.41416 0.42502 0.43293 0.45148 0.45932 0.46371 0.47419 0.48021 0.50257 0.50595 0.51061 0.52950 0.53739 0.54090 0.56118 0.57806 0.58960 0.60613 0.60688 0.61239 0.63643 0.63861 0.65796 0.66527 0.67351 0.69074 0.70424 0.72487 0.73336 0.73673 0.74239 0.77407 0.78595 0.81159 0.81264 0.81887 0.82933 0.84642 0.85255 0.88062 0.89468 0.92254 0.93424 0.94721 0.97720 0.98575 0.99562 0.99706 1.00584 1.03310 1.04396 1.04465 1.05776 1.06329 1.07571 1.08388 1.08427 1.12866 1.14781 1.16894 1.17150 1.17290 1.19873 1.21627 1.24375 1.27308 1.28405 1.32002 1.32804 1.44256 1.46094 1.52731 1.65131 1.70390 1.73805 1.75501 22.24538 22.44840 22.49934 22.50822 22.51185 22.52609 22.55845 22.60314 22.60983 22.62366 22.66391 22.69705 22.72456 22.74139 22.77838 22.80993 31.53460 41.50664 41.51930 41.55002 41.56025 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 O O N 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 -0.284168 -0.284169 -0.281318 -0.281317 -0.445731 0.210398 0.210397 0.063157 0.063156 0.162203 0.162203 -0.400836 -0.400836 -0.346148 -0.346147 -0.234870 -0.234871 0.175543 0.175543 -0.501529 -0.501528 0.414537 0.239062 0.239063 0.267476 0.267476 0.228421 0.228421 0.243124 0.243126 0.231956 0.243121 0.243128 0.231957 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 19 20 21 O O O O N C C C C C C C C C C C C C C C C -0.284168 -0.284169 -0.281318 -0.281317 -0.031195 0.210398 0.210397 0.063157 0.063156 0.162203 0.162203 -0.161773 -0.161773 -0.078671 -0.078671 -0.006450 -0.006450 0.175543 0.175543 0.216677 0.216678 0.00000 3.94431315e-07 -3.56005546e-01 8.33668661e-05 3.15037551e+02 -4.41064958e-05 2.43456981e+02 3.25005323e-02 6.91799072e-03 8.41705347e+01 0.0003 0.0008 0.0010 6.9432 9.8814 10.5789 46.9084 50.9851 70.8378 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 46.9084 50.9772 70.8378 76.2677 97.5761 106.6883 121.1844 129.3041 130.0633 142.8718 193.0496 217.5876 226.2967 264.6603 287.3678 302.2979 320.0590 324.2549 328.9552 373.6891 428.6419 471.6138 497.5229 549.7266 565.0501 574.0339 582.8552 586.9084 661.1937 674.4424 702.7661 725.4067 726.8966 756.4815 764.9496 768.5334 808.6331 827.0602 833.4886 836.3232 847.5135 879.6611 931.2901 933.3921 936.5158 981.5042 982.8438 989.1329 1054.8984 1058.3116 1062.5673 1115.3392 1115.3486 1123.8499 1136.4750 1148.5157 1149.5733 1174.0830 1194.9808 1224.8672 1264.4330 1269.4482 1282.3673 1321.0682 1345.2849 1386.7155 1400.6091 1426.3644 1426.5693 1449.5788 1449.7775 1452.6634 1452.6913 1464.3647 1464.5543 1479.9944 1486.6821 1581.0910 1591.5503 1605.8969 1606.8396 1612.9411 1640.9244 3002.1830 3002.3181 3102.8701 3102.8998 3133.5980 3135.1489 3145.9416 3145.9865 3155.1682 3156.0191 3178.9389 3179.0521 3498.6368 4.4093 5.1193 5.0581 3.6776 1.3189 1.3532 4.2704 2.9208 4.5712 3.2856 4.7158 4.7390 4.1303 6.6324 6.1898 5.2824 4.2174 5.3740 4.4192 10.0684 9.3060 5.0528 4.4185 7.1446 7.0541 3.6083 4.1449 4.6410 7.1675 6.3656 8.0574 7.6466 6.2973 1.7171 2.1370 6.3327 2.0948 6.1043 2.8551 1.1050 4.3701 6.6978 8.2620 1.3781 1.4496 1.3644 1.3449 7.4482 8.1384 2.0992 1.8543 1.2621 1.2621 2.7892 1.9985 1.4474 1.4808 1.1517 1.4166 2.1926 1.9471 2.2876 5.1671 2.7089 3.3281 4.3760 2.5790 1.2201 1.2395 6.0831 4.7885 1.0493 1.0493 1.0539 1.0535 3.4514 3.8089 7.5738 8.6183 6.6195 8.1721 8.2241 8.8588 1.0297 1.0298 1.1044 1.1044 1.0877 1.0877 1.1046 1.1046 1.0932 1.0934 1.0961 1.0961 1.0816 0.0057 0.0078 0.0150 0.0126 0.0074 0.0091 0.0370 0.0288 0.0456 0.0395 0.1035 0.1322 0.1246 0.2737 0.3012 0.2844 0.2545 0.3329 0.2817 0.8284 1.0074 0.6621 0.6444 1.2721 1.3270 0.7005 0.8296 0.9419 1.8462 1.7060 2.3446 2.3707 1.9604 0.5789 0.7367 2.2038 0.8070 2.4602 1.1686 0.4554 1.8494 3.0536 4.2219 0.7074 0.7491 0.7744 0.7654 4.2935 5.3359 1.3852 1.2335 0.9250 0.9251 2.0756 1.5208 1.1249 1.1530 0.9354 1.1918 1.9381 1.8341 2.1720 5.0063 2.7854 3.5488 4.9580 2.9809 1.4625 1.4862 7.5311 5.9299 1.3046 1.3047 1.3316 1.3313 4.4542 4.9601 11.1551 12.8621 10.0580 12.4317 12.6059 14.0540 5.4683 5.4689 6.2647 6.2649 6.2930 6.2992 6.4409 6.4411 6.4120 6.4168 6.5264 6.5269 7.8004 0.0000 4.9179 0.8431 0.0000 2.2313 0.0000 0.0913 2.0867 0.0612 0.0000 10.9635 0.0661 0.0000 31.7873 0.3299 0.0000 25.9754 0.2210 7.3474 2.9500 2.1303 7.4716 0.0000 11.1002 1.5242 3.9177 0.0000 10.3834 3.8371 3.0132 19.7131 0.0000 3.0893 0.0000 87.0498 28.4468 58.2965 0.5760 0.0000 97.0739 1.0165 0.0905 0.1686 0.0181 0.0000 0.0000 2.0290 62.4218 161.6290 0.0411 31.8091 0.0008 0.1366 173.7608 427.9346 66.3625 77.8341 43.7020 38.7146 149.6758 144.5506 354.9709 93.2012 28.1374 32.8838 3.2440 81.6886 68.9746 0.1927 10.8950 2.3760 0.0178 28.1862 31.6943 0.5169 0.6723 158.8717 26.7537 152.2613 131.3694 132.8027 56.8004 24.5624 30.1721 60.4811 0.0749 52.9060 4.9082 1.5308 36.3665 0.3091 7.8320 30.1141 8.3624 9.2700 114.7177 8 8 8 8 7 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 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 0.17 0.00 0.00 -0.17 0.00 0.00 0.20 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.00 -0.13 0.00 0.00 0.20 0.00 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