Gaussian 09 GINC-KIMIK2033 CBGUSER 000131608 EM64L-G09RevD.01 16-Jul-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 236.18729999999988 0 1 AuxInfo=1/0/N:14,12,13,17,8,9,15,5,18,7,16,19,6,11,10,4,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.2,13.3,14.3,15.3,16.1,17.2,18.2/rA:33N2NN2N1CC3CC3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s6;s1s2;s10;s8;s9;s12s13;s11;s3s11;s15;s3s17;s2s4;s5;s5;s7;s7;s8;s9;s12;s13;s14;s15;s16;s2;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21290.inp" -scrdir="/scratch/" chk=000131608.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131608 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 14 14 14 14 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 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 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 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 1 1 2 2 2 3 3 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 17 17 18 7 10 10 19 31 16 18 19 6 7 20 21 8 9 22 23 12 24 13 25 11 15 16 14 26 14 27 28 17 29 30 18 32 33 1.4654 1.2835 1.4367 1.3423 1.0134 1.352 1.3519 1.1605 1.4916 1.533 1.0982 1.0975 1.3949 1.3949 1.0964 1.097 1.395 1.0868 1.3947 1.0868 1.4782 1.3773 1.3725 1.3948 1.0861 1.3949 1.0862 1.0861 1.3906 1.0859 1.0851 1.3855 1.084 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 10 19 16 6 6 6 7 7 20 5 5 8 1 1 1 5 5 22 6 6 12 6 6 13 1 1 2 10 10 15 8 8 14 9 9 14 12 12 13 11 11 17 3 3 11 15 15 18 3 3 17 1 2 2 2 3 5 5 5 5 5 5 6 6 6 7 7 7 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 10 19 31 31 18 7 20 21 20 21 21 8 9 9 5 22 23 22 23 23 12 24 24 13 25 25 2 11 11 15 16 16 14 26 26 14 27 27 13 28 28 17 29 29 11 30 30 18 32 32 17 33 33 120.1081 116.4715 120.3713 123.1341 116.3589 113.5714 109.3601 109.6521 109.4265 109.064 105.4479 119.9998 119.9998 120.0004 109.73 110.2897 110.3288 108.3817 109.2076 108.8642 119.9987 120.8283 119.1728 120.001 120.709 119.2898 121.8535 126.9132 111.2332 120.119 120.1338 119.7473 119.9953 120.0018 120.0029 120.0023 120.0129 119.9848 120.0022 119.9956 120.0022 118.8174 121.4064 119.7761 123.1233 114.8465 122.0301 117.9019 121.009 121.0891 124.0511 115.1771 120.7718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A54 A55 2 2 19 19 4 4 3 3 -1 -2 180.4046 estimate D2E/DX2|estimate D2E/DX2 179.8491 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 10 10 10 7 7 19 19 31 31 18 18 16 16 7 7 20 20 21 21 6 6 6 20 20 20 21 21 21 5 5 9 9 5 5 8 8 6 6 24 24 6 6 25 25 1 1 2 2 10 10 16 16 10 10 15 15 8 8 26 26 9 9 27 27 11 11 29 29 15 15 32 32 1 1 1 1 1 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 7 7 7 10 10 10 10 10 10 16 16 18 18 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 5 22 23 2 11 1 11 1 11 11 30 17 33 8 9 8 9 8 9 1 22 23 1 22 23 1 22 23 12 24 12 24 13 25 13 25 14 26 14 26 14 27 14 27 15 16 15 16 17 29 17 29 3 30 3 30 13 28 13 28 12 28 12 28 18 32 18 32 3 33 3 33 -179.7351 60.9396 -59.3641 0.1492 -179.9954 -178.0585 2.0655 0.2488 -179.6272 0.011 -179.8874 -0.0153 179.9961 -90.0144 90.0059 32.5281 -147.4516 147.6957 -32.2841 60.8534 -178.6572 -60.196 -61.6524 58.837 177.2982 -176.5318 -56.0424 62.4189 -179.9795 -0.1237 0.0002 179.8561 179.9898 -0.1482 0.01 179.872 -0.0072 179.9815 -179.8654 0.1233 -0.0133 179.958 -179.8773 0.094 -89.9912 90.0017 89.877 -90.1301 -179.9976 0.0946 0.0095 -179.8983 179.9984 -0.1103 -0.0086 179.8826 0.0039 -179.9935 -179.9848 0.0178 0.0064 -179.9962 -179.965 0.0324 -0.013 -179.9877 179.8963 -0.0783 0.0166 -179.9953 179.9913 -0.0207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8958 LenP2D= 29102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 9.95D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00210 0.00393 0.00456 0.00874 0.01387 0.01664 0.02050 0.02076 0.02156 0.02157 0.02158 0.02159 0.02160 0.02170 0.02204 0.02240 0.02273 0.02293 0.02338 0.02364 0.02413 0.02491 0.02829 0.03701 0.04544 0.05402 0.05667 0.06057 0.06462 0.07622 0.09460 0.11373 0.12815 0.13695 0.15563 0.15838 0.15950 0.15994 0.16000 0.16001 0.16003 0.16008 0.16038 0.16226 0.20657 0.21101 0.21853 0.21994 0.22030 0.22204 0.22749 0.23269 0.23596 0.23797 0.24711 0.25719 0.27836 0.29944 0.32027 0.33881 0.33989 0.34075 0.34161 0.34506 0.35003 0.35195 0.35258 0.35270 0.35273 0.35354 0.35376 0.35404 0.35520 0.35553 0.37820 0.41783 0.42374 0.42588 0.44336 0.45407 0.45961 0.46452 0.46525 0.46624 0.47482 0.48562 0.50809 0.53361 0.54227 0.58200 0.70287 1.20364 RFO step: Lambda=-7.24153573D-08. 1 2 3 0.00287359 0.00000331 0.00000000 0.00000160 0.00000007 0.00000007 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.79695 2.46468 2.73052 2.55673 1.93514 2.57128 2.58629 2.26726 2.87826 2.92992 2.08999 2.09123 2.68439 2.68107 2.10613 2.10698 2.66931 2.06898 2.67276 2.07449 2.81231 2.68040 2.68934 2.67408 2.07133 2.67105 2.07135 2.07099 2.66692 2.06781 2.06878 2.66969 2.06713 2.07054 2.11639 2.21858 2.02278 2.03702 2.04821 1.98532 1.93034 1.91068 1.87204 1.88767 1.87398 2.11167 2.10218 2.06928 1.92900 1.92094 1.94745 1.89965 1.88918 1.87612 2.10479 2.07644 2.10187 2.11091 2.08508 2.08716 2.13154 2.09503 2.05661 2.15681 2.06844 2.05732 2.10093 2.08917 2.09309 2.09472 2.09256 2.09589 2.08574 2.09919 2.09825 2.07555 2.11539 2.09207 2.16016 2.03882 2.08419 2.07582 2.10769 2.09966 2.14931 2.02126 2.11261 3.16149 3.14236 3.14001 1.04119 -1.04008 0.05157 -3.09519 -2.85137 0.29529 0.18098 -2.95555 -0.00271 -3.13778 0.00111 3.13845 -1.23890 1.89191 0.86906 -2.28332 2.93053 -0.22185 1.25889 -2.91277 -0.87867 -0.88144 1.23009 -3.01900 -2.89773 -0.78620 1.24789 3.13050 0.00255 -0.00050 -3.12846 -3.13047 0.01977 0.00059 -3.13235 0.00051 3.13900 3.12827 -0.01643 -0.00069 -3.13627 3.13224 -0.00333 -2.52556 0.57782 0.61108 -2.56873 3.10621 -0.01557 0.00260 -3.11917 -3.10472 0.03020 0.00086 3.13577 -0.00060 3.13677 -3.13908 -0.00171 0.00068 -3.13669 3.13625 -0.00112 -0.00407 -3.13878 3.11797 -0.01674 0.00227 -3.13485 3.13701 -0.00011 0.00006 -0.00001 0.00006 0.00003 -0.00002 0.00004 0.00001 0.00012 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00006 0.00005 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00007 -0.00004 -0.00002 -0.00002 0.00000 0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00005 0.00000 -0.00001 0.00004 0.00000 0.00004 0.00001 0.00008 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00004 0.00000 0.00001 0.00012 -0.00010 0.00003 0.00004 -0.00001 -0.00006 0.00002 0.00001 0.00006 -0.00005 0.00003 0.00005 -0.00004 -0.00001 -0.00002 -0.00015 0.00019 -0.00007 -0.00001 0.00005 0.00001 0.00004 -0.00005 0.00001 -0.00002 0.00001 0.00012 0.00001 -0.00014 -0.00005 0.00000 0.00005 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00020 -0.00010 0.00232 0.00251 0.00242 0.00001 -0.00012 -0.00019 -0.00006 -0.00050 -0.00037 0.00010 0.00001 0.00007 0.00003 -0.00161 -0.00178 -0.00157 -0.00173 -0.00151 -0.00168 -0.00014 -0.00038 -0.00036 -0.00016 -0.00040 -0.00038 -0.00020 -0.00044 -0.00042 -0.00021 -0.00022 -0.00005 -0.00006 0.00020 0.00018 0.00004 0.00002 0.00002 0.00002 0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00017 -0.00006 0.00004 -0.00019 -0.00004 -0.00001 0.00019 0.00022 -0.00001 0.00008 -0.00023 -0.00014 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00000 -0.00007 -0.00003 -0.00009 -0.00006 -0.00013 -0.00010 0.00013 -0.00002 0.00009 0.00005 -0.00004 0.00003 0.00000 0.00005 0.00000 0.00001 0.00002 -0.00005 -0.00007 0.00005 -0.00007 -0.00007 0.00004 0.00003 0.00000 0.00000 0.00006 -0.00002 -0.00002 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00006 -0.00024 0.00019 0.00003 0.00001 -0.00021 0.00014 0.00007 -0.00011 0.00004 0.00009 0.00002 -0.00002 0.00000 -0.00019 -0.00010 0.00002 0.00014 -0.00001 0.00015 0.00001 0.00006 -0.00006 0.00000 -0.00001 0.00001 0.00011 -0.00011 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00003 -0.00003 -0.00002 0.00006 -0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00025 -0.00005 0.00041 0.00042 0.00028 -0.00024 0.00012 0.00039 0.00003 0.00017 -0.00018 -0.00002 0.00026 -0.00002 0.00000 -0.00034 -0.00047 -0.00053 -0.00066 -0.00030 -0.00043 0.00060 0.00045 0.00070 0.00064 0.00049 0.00074 0.00058 0.00043 0.00068 -0.00018 -0.00026 -0.00006 -0.00013 0.00019 0.00029 0.00006 0.00017 -0.00002 0.00000 0.00006 0.00008 0.00001 0.00005 -0.00010 -0.00006 0.00012 0.00014 0.00046 0.00048 -0.00006 -0.00004 -0.00008 -0.00006 0.00006 -0.00023 0.00007 -0.00022 0.00008 0.00009 0.00007 0.00007 -0.00008 -0.00009 -0.00012 -0.00013 0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00004 0.00002 0.00012 -0.00004 0.00014 0.00005 -0.00005 0.00008 -0.00001 0.00009 0.00000 0.00009 0.00001 -0.00003 -0.00008 0.00005 -0.00008 -0.00006 0.00005 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00005 -0.00002 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00001 0.00001 0.00006 -0.00033 0.00022 0.00007 0.00000 -0.00027 0.00016 0.00009 -0.00006 -0.00001 0.00011 0.00007 -0.00007 -0.00001 -0.00021 -0.00025 0.00021 0.00007 -0.00003 0.00021 0.00002 0.00010 -0.00011 0.00001 -0.00003 0.00003 0.00023 -0.00009 -0.00014 -0.00009 0.00002 0.00006 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00006 0.00000 0.00005 -0.00003 0.00004 -0.00001 0.00002 -0.00001 -0.00002 -0.00005 -0.00015 0.00273 0.00293 0.00270 -0.00022 0.00000 0.00019 -0.00003 -0.00033 -0.00055 0.00008 0.00027 0.00004 0.00003 -0.00195 -0.00225 -0.00210 -0.00239 -0.00181 -0.00211 0.00046 0.00007 0.00034 0.00047 0.00008 0.00036 0.00038 -0.00001 0.00026 -0.00040 -0.00049 -0.00011 -0.00020 0.00039 0.00047 0.00010 0.00018 0.00000 0.00002 0.00010 0.00011 0.00000 0.00003 -0.00008 -0.00005 0.00029 0.00008 0.00051 0.00029 -0.00009 -0.00005 0.00012 0.00016 0.00005 -0.00015 -0.00016 -0.00036 0.00010 0.00009 0.00009 0.00007 -0.00010 -0.00009 -0.00013 -0.00012 -0.00001 0.00001 -0.00006 -0.00004 -0.00007 -0.00006 -0.00009 -0.00008 2.79707 2.46465 2.73066 2.55678 1.93510 2.57136 2.58629 2.26736 2.87827 2.93001 2.09000 2.09120 2.68431 2.68112 2.10605 2.10692 2.66937 2.06900 2.67275 2.07450 2.81233 2.68040 2.68929 2.67406 2.07133 2.67108 2.07135 2.07100 2.66691 2.06783 2.06878 2.66971 2.06712 2.07055 2.11645 2.21825 2.02300 2.03709 2.04821 1.98505 1.93049 1.91076 1.87199 1.88765 1.87410 2.11174 2.10212 2.06928 1.92879 1.92069 1.94766 1.89972 1.88916 1.87633 2.10481 2.07654 2.10176 2.11092 2.08505 2.08718 2.13178 2.09494 2.05646 2.15672 2.06846 2.05739 2.10092 2.08919 2.09307 2.09471 2.09259 2.09587 2.08573 2.09917 2.09827 2.07554 2.11540 2.09207 2.16010 2.03882 2.08424 2.07579 2.10773 2.09964 2.14933 2.02126 2.11259 3.16144 3.14221 -3.14045 1.04412 -1.03738 0.05135 -3.09519 -2.85117 0.29526 0.18065 -2.95610 -0.00263 -3.13751 0.00116 3.13848 -1.24085 1.88966 0.86696 -2.28571 2.92872 -0.22395 1.25935 -2.91270 -0.87833 -0.88097 1.23017 -3.01865 -2.89736 -0.78622 1.24815 3.13011 0.00206 -0.00061 -3.12866 -3.13008 0.02024 0.00070 -3.13216 0.00052 3.13902 3.12837 -0.01632 -0.00069 -3.13624 3.13216 -0.00339 -2.52527 0.57789 0.61159 -2.56843 3.10611 -0.01561 0.00272 -3.11900 -3.10467 0.03005 0.00070 3.13541 -0.00050 3.13685 -3.13899 -0.00164 0.00058 -3.13677 3.13611 -0.00124 -0.00409 -3.13877 3.11791 -0.01678 0.00220 -3.13491 3.13692 -0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000017 0.009755 0.002874 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.071630e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 2 3 3 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 17 17 18 7 10 10 19 31 16 18 19 6 7 20 21 8 9 22 23 12 24 13 25 11 15 16 14 26 14 27 28 17 29 30 18 32 33 1.4801 1.3043 1.4449 1.353 1.024 1.3607 1.3686 1.1998 1.5231 1.5504 1.106 1.1066 1.4205 1.4188 1.1145 1.115 1.4125 1.0949 1.4144 1.0978 1.4882 1.4184 1.4231 1.4151 1.0961 1.4135 1.0961 1.0959 1.4113 1.0942 1.0948 1.4127 1.0939 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 10 10 19 16 6 6 6 7 7 20 5 5 8 1 1 1 5 5 22 6 6 12 6 6 13 1 1 2 10 10 15 8 8 14 9 9 14 12 12 13 11 11 17 3 3 11 15 15 18 3 3 17 1 2 2 2 3 5 5 5 5 5 5 6 6 6 7 7 7 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 10 19 31 31 18 7 20 21 20 21 21 8 9 9 5 22 23 22 23 23 12 24 24 13 25 25 2 11 11 15 16 16 14 26 26 14 27 27 13 28 28 17 29 29 11 30 30 18 32 32 17 33 33 121.26 127.1155 115.8969 116.7129 117.3537 113.7503 110.6001 109.4737 107.2602 108.1553 107.3713 120.9899 120.4461 118.5612 110.5233 110.0618 111.5807 108.8418 108.2423 107.4936 120.5958 118.9714 120.4282 120.9464 119.4664 119.5853 122.1283 120.0363 117.8348 123.5763 118.5131 117.876 120.3742 119.7005 119.925 120.0183 119.895 120.0858 119.5041 120.2748 120.2207 118.9202 121.2031 119.867 123.7679 116.8158 119.4153 118.9355 120.7619 120.3014 123.1463 115.8098 121.0435 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A54 2 19 4 3 -1 181.1401 -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 10 10 10 7 7 19 19 31 31 18 18 16 16 7 7 20 20 21 21 6 6 6 20 20 20 21 21 21 5 5 9 9 5 5 8 8 6 6 24 24 6 6 25 25 1 1 2 2 10 10 16 16 10 10 15 15 8 8 26 26 9 9 27 27 11 11 29 29 15 15 32 1 1 1 1 1 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 7 7 7 10 10 10 10 10 10 16 16 18 18 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 5 22 23 2 11 1 11 1 11 11 30 17 33 8 9 8 9 8 9 1 22 23 1 22 23 1 22 23 12 24 12 24 13 25 13 25 14 26 14 26 14 27 14 27 15 16 15 16 17 29 17 29 3 30 3 30 13 28 13 28 12 28 12 28 18 32 18 32 3 33 3 -180.0909 59.6556 -59.5923 2.955 -177.3412 -163.3713 16.9187 10.3694 -169.3406 -0.1551 -179.7816 0.0638 179.8198 -70.9838 108.3984 49.7933 -130.8244 167.9069 -12.7108 72.1292 -166.8892 -50.3442 -50.5027 70.4789 -172.9761 -166.0279 -45.0462 71.4988 179.3647 0.146 -0.0289 -179.2476 -179.363 1.1327 0.0341 -179.4702 0.0295 179.8515 179.2368 -0.9413 -0.0396 -179.6948 179.4641 -0.1911 -144.7037 33.1065 35.0125 -147.1772 177.9724 -0.8918 0.1492 -178.7151 -177.8871 1.7303 0.0491 179.6664 -0.0342 179.7236 -179.8558 -0.098 0.0391 -179.7189 179.6936 -0.0643 -0.2333 -179.8389 178.6465 -0.9591 0.1299 -179.6136 179.7373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.18729999999988 AuxInfo=1/0/N:14,12,13,17,8,9,15,5,18,7,16,19,6,11,10,4,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.2,13.3,14.3,15.3,16.1,17.2,18.2/rA:33N2NN2N1CC3CC3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s6;s1s2;s10;s8;s9;s12s13;s11;s3s11;s15;s3s17;s2s4;s5;s5;s7;s7;s8;s9;s12;s13;s14;s15;s16;s2;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.378631 0.000000 4.585126 4.436768 0.000000 4.641638 2.502710 4.146070 0.000000 2.452425 4.290860 6.918554 6.776605 0.000000 2.970068 4.995133 7.249233 7.389622 1.491612 0.000000 1.465427 2.777244 5.940857 5.275770 1.533010 2.530584 0.000000 3.195364 5.464464 6.798909 7.682833 2.500230 1.394867 3.359472 0.000000 4.003844 5.668621 8.320740 8.017803 2.500222 1.394859 3.359390 2.415979 0.000000 1.283513 1.436702 3.735362 3.399355 3.663291 4.172835 2.383678 4.344535 5.065438 0.000000 2.472140 2.405708 2.395704 3.212935 4.920398 5.218053 3.801029 5.044347 6.148832 1.478189 0.000000 4.337065 6.477111 7.522237 8.551373 3.782156 2.416101 4.588161 1.395024 2.789790 5.346491 5.851860 0.000000 4.962618 6.649914 8.921271 8.853209 3.781894 2.415871 4.587785 2.789691 1.394735 5.946841 6.826645 2.415983 0.000000 5.100751 7.009423 8.559455 9.099496 4.281321 2.789709 5.092255 2.415964 2.415965 6.068661 6.694902 1.394757 1.394948 0.000000 3.334198 3.231102 2.795349 3.583633 5.670764 5.644935 4.633018 5.350580 6.387853 2.474926 1.377308 5.859398 6.819451 6.577952 0.000000 3.330829 3.229901 1.351983 3.531982 5.670793 6.128993 4.629866 5.848591 7.207941 2.470959 1.372459 6.726003 7.936194 7.721791 2.378331 0.000000 4.599001 4.447157 2.417625 4.184899 6.938462 6.856286 5.961938 6.381100 7.629913 3.743746 2.382692 6.755456 7.945409 7.539260 1.390616 2.728725 0.000000 5.056657 4.888058 1.351939 4.399864 7.431865 7.527102 6.462882 6.995637 8.466673 4.180695 2.702915 7.499952 8.887669 8.442368 2.378359 2.297533 1.385483 0.000000 3.550731 1.342263 4.093084 1.160465 5.621641 6.267748 4.116400 6.627072 6.914556 2.363258 2.576825 7.555115 7.808170 8.099557 3.184833 3.153360 4.119234 4.456749 0.000000 2.710158 4.713205 6.758041 7.120654 1.098159 2.125297 2.162388 2.634479 3.340783 3.931217 5.042634 4.001162 4.497527 4.759417 5.929520 5.553103 7.093532 7.403605 5.993794 0.000000 3.395500 4.878695 7.889962 7.377000 1.097548 2.128536 2.157281 3.344019 2.638290 4.507704 5.858524 4.501704 4.005187 4.763835 6.627318 6.604382 7.932418 8.438362 6.218373 1.747183 0.000000 2.112773 2.763175 6.080170 5.164839 2.147607 3.452899 1.096382 4.287916 4.274094 2.716356 4.133450 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-10.2820 1.7243 7.8857 94.6916 -2.7347 3.5500 9.3715 49.5692 29.9669 16.2635 1.7075 8.0357 -29.3438 -7057.1135 -1464.4639 -633.6747 -199.5840 158.0254 -22.5282 4.8310 -14.1173 15.2969 -1265.9753 -1219.9450 -374.3700 141.3233 -11.5362 5.9158 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 0 236.18729999999988 AuxInfo=1/0/N:14,12,13,17,8,9,15,5,18,7,16,19,6,11,10,4,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.2,13.3,14.3,15.3,16.1,17.2,18.2/rA:33N2NN2N1CC3CC3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s6;s1s2;s10;s8;s9;s12s13;s11;s3s11;s15;s3s17;s2s4;s5;s5;s7;s7;s8;s9;s12;s13;s14;s15;s16;s2;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.406942 0.000000 4.235938 4.914130 0.000000 4.822513 2.552623 5.726925 0.000000 2.490698 4.371438 6.369174 6.874702 0.000000 3.142648 5.108779 6.699132 7.660063 1.523112 0.000000 1.480082 2.841767 5.691381 5.340635 1.550446 2.574092 0.000000 3.177262 5.306188 5.924539 7.777574 2.562377 1.420520 3.264829 0.000000 4.401659 6.071415 8.063958 8.593931 2.553968 1.418759 3.580836 2.440869 0.000000 1.304255 1.444927 3.781142 3.620749 3.725811 4.350087 2.428000 4.279203 5.525763 0.000000 2.420536 2.512110 2.455474 3.796073 4.895526 5.345019 3.801834 4.914538 6.601484 1.488213 0.000000 4.436896 6.384619 6.735437 8.784669 3.860858 2.460836 4.553714 1.412539 2.817937 5.399565 5.883441 0.000000 5.385960 7.036729 8.680941 9.517923 3.859414 2.465175 4.789126 2.825436 1.414366 6.436238 7.355010 2.443425 0.000000 5.404455 7.177992 8.096681 9.608237 4.374122 2.851073 5.190806 2.453379 2.449193 6.386125 7.046486 1.415062 1.413456 0.000000 3.661697 3.040146 2.845270 3.490184 6.130986 6.438337 4.946222 5.921942 7.595974 2.561541 1.418406 6.695156 8.216513 7.817222 0.000000 2.903078 3.736338 1.360663 4.972392 5.103169 5.553352 4.345562 4.958381 6.921869 2.502423 1.423136 5.939286 7.659037 7.237253 2.434093 0.000000 4.805092 4.422114 2.446076 4.498787 7.246510 7.475210 6.188088 6.770781 8.678716 3.830667 2.437134 7.427383 9.203576 8.640362 1.411271 2.766380 0.000000 4.993152 5.159563 1.368606 5.502611 7.305715 7.548601 6.457416 6.735088 8.847410 4.265388 2.780727 7.413100 9.377456 8.734953 2.432442 2.331478 1.412739 0.000000 3.660516 1.352964 5.194790 1.199785 5.692846 6.460646 4.158753 6.605885 7.407413 2.505521 2.986365 7.642014 8.347657 8.456516 3.018527 4.236784 4.265702 5.177838 0.000000 2.631075 4.743985 5.954784 7.153326 1.105974 2.174494 2.155141 2.813519 3.338624 3.887457 4.851506 4.170113 4.545029 4.881168 6.197696 4.757921 7.182550 7.036885 6.004475 0.000000 3.418220 4.951699 7.383915 7.375344 1.106632 2.160631 2.167433 3.455218 2.629065 4.554231 5.830811 4.615982 4.038413 4.853926 7.048978 6.093374 8.221430 8.323691 6.225317 1.782873 0.000000 2.136471 2.835885 6.037927 5.082872 2.182237 3.505734 1.114515 4.304496 4.407561 2.758122 4.150618 5.627323 5.709941 6.227983 5.301491 4.681591 6.557286 6.825102 3.982982 2.548455 2.395194 0.000000 2.155865 2.814278 6.320467 5.273431 2.174702 2.737765 1.114968 3.498147 3.401315 2.781590 4.201768 4.574994 4.504853 5.002432 5.115400 5.000948 6.438769 6.911477 4.106642 3.069068 2.560708 1.797881 0.000000 2.645106 4.903372 4.873595 7.275620 2.757102 2.173303 3.182356 1.094857 3.430686 3.682039 4.093679 2.181853 3.920228 3.447123 5.165395 3.952722 5.914106 5.752420 6.138376 2.694848 3.808529 4.157913 3.649775 0.000000 4.860234 6.305367 8.779598 8.776746 2.753940 2.179511 3.754786 3.437086 1.097773 5.955315 7.174653 3.915676 2.176853 3.440918 8.193904 7.564652 9.359696 9.580115 7.611639 3.610492 2.371820 4.361937 3.505297 4.338543 0.000000 4.905504 6.822024 6.476920 9.094538 4.736023 3.450372 5.298731 2.175074 3.914025 5.733606 5.947873 1.096100 3.437700 2.179763 6.638708 5.881969 7.181605 7.079530 8.001773 4.906072 5.583035 6.378176 5.370848 2.510180 5.011761 0.000000 6.374495 7.880363 9.761689 10.323561 4.731870 3.454504 5.654458 3.921522 2.178822 7.395300 8.368028 3.439046 1.096110 2.180054 9.188493 8.728303 10.204174 10.430098 9.170112 5.464052 4.717525 6.505687 5.263491 5.016313 2.502677 4.346754 0.000000 6.401065 8.102448 8.822102 10.469819 5.470044 3.946988 6.252277 3.446710 3.443686 7.316245 7.880192 2.183370 2.181345 1.095922 8.544827 8.061324 9.285452 9.383971 9.344396 5.956841 5.928634 7.301376 6.008908 4.353768 4.346908 2.514378 2.514546 0.000000 4.007594 2.817505 3.939269 2.950969 6.393767 6.670715 5.085060 6.273633 7.696643 2.824805 2.194860 6.989340 8.293603 7.976660 1.094238 3.440785 2.174189 3.426787 2.584548 6.632824 7.232482 5.421527 5.028977 5.666819 8.229401 7.005301 9.194474 8.679780 0.000000 2.636343 4.015975 2.096155 5.558743 4.463654 5.027145 3.946780 4.523723 6.437646 2.694798 2.180404 5.628575 7.260682 6.919181 3.429009 1.094752 3.860990 3.312804 4.716348 3.937286 5.428270 4.238945 4.786034 3.496974 7.043978 5.667193 8.337713 7.802834 4.355211 0.000000 2.598694 1.024033 5.811853 3.141842 3.997733 4.771926 2.463484 5.217116 5.562525 2.104506 3.414119 6.294525 6.586707 6.912696 3.999152 4.566290 5.398873 6.128998 2.030950 4.553992 4.397866 2.379101 2.174257 5.011400 5.654099 6.874746 7.344937 7.858494 3.688233 4.688723 0.000000 5.772211 5.129713 3.424869 4.799597 8.214900 8.382674 7.106616 7.657562 9.525388 4.736861 3.437568 8.210130 9.978275 9.376892 2.183444 3.859613 1.093876 2.179866 4.780344 8.213490 9.176897 7.476749 7.250794 6.852156 10.211262 7.911107 10.945428 9.953195 2.515741 4.953969 6.086912 0.000000 6.048688 6.240475 2.092697 6.403658 8.304815 8.496440 7.520346 7.598315 9.796053 5.359052 3.875818 8.184681 10.261080 9.530005 3.435732 3.304952 2.189255 1.095685 6.185596 7.981015 9.336797 7.890990 7.989192 6.598620 10.567416 7.742849 11.317255 10.115028 4.347394 4.181595 7.217258 2.529691 0.000000 0.5993489 0.1901033 0.1607251 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= 212 212 212 212 212 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8864 LenP2D= 28646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.07D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 210 210 210 210 210 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -797.548459871072 -797.485882572220 0.062577298851 -797.769124071654 -0.283241499434 -797.784944468052 -0.015820396398 -797.847956857225 -0.063012389173 -797.855087613910 -0.007130756684 -797.855851251739 -0.000763637829 -797.855888318416 -0.000037066677 -797.855898672445 -0.000010354029 -797.855751196232 0.000147476212 -797.855751540593 -0.000000344360 -797.855751564219 -0.000000023627 -797.855751797876 -0.000000233656 -797.855751861670 -0.000000063794 -797.855751863502 -0.000000001833 -797.855751863814 -0.000000000312 -797.855751863832 -0.000000000018 -797.855751863819 0.000000000013 -797.855751864 18 7.951249249536e+02 -4.394093701883e+03 1.531700963331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.49312153e+00 -5.78011953e-01 5.33404180e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 7 7 7 7 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 0.005858711 0.016011947 -0.008746285 -0.004245167 0.011236784 -0.002156023 -0.006096896 0.000930391 -0.008590457 -0.079439769 0.000028034 0.026928670 0.001522731 -0.007843931 -0.009756998 -0.004916967 -0.008461382 -0.006431270 0.002014423 0.007154539 -0.004133701 -0.003115389 0.009870719 -0.006236957 0.004197363 -0.004647734 0.006969800 0.004032168 -0.016420112 0.003488652 0.030940115 -0.013389634 -0.001987063 -0.002058167 0.010045895 -0.002920843 0.007029467 -0.002705169 0.009780700 0.006554497 0.009817595 0.007162005 0.006399773 0.011665492 0.024505020 -0.019331316 0.002775358 -0.027785533 0.003505183 0.005536818 0.013663555 -0.017185433 0.011100693 -0.008837453 0.064732164 -0.019026772 -0.015433643 -0.004890485 0.001277979 -0.004119327 0.002103406 -0.006965760 0.001598795 -0.004277268 -0.009947684 -0.004356147 0.002488928 -0.005057186 0.009390847 -0.004547432 -0.001606404 -0.003715869 0.000593760 -0.007424042 0.000210125 -0.000862011 0.006473314 -0.001771856 0.004528738 -0.001376399 0.005000984 0.003511585 0.004934227 0.003367176 0.004913947 -0.001972779 0.003649164 0.002113957 -0.005508322 -0.005231161 0.000695842 -0.006747448 0.001719582 -0.001333862 0.004476288 0.004577868 -0.005436596 0.005764682 0.000197643 0.079439769 0.013653463 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -797.880118529568 -797.880374304730 -0.000255775162 -797.880367840042 0.000006464688 -797.880376503985 -0.000008663943 -797.880301176888 0.000075327097 -797.880300727010 0.000000449878 -797.880301454611 -0.000000727601 -797.880301570509 -0.000000115898 -797.880301652276 -0.000000081767 -797.880301656252 -0.000000003975 -797.880301656310 -0.000000000059 -797.880301656404 -0.000000000093 -797.880301656400 0.000000000004 -797.880301656 13 7.938421062334e+02 -4.333094114238e+03 1.501871244549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 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 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 -14.091435 -14.028428 -14.013604 -14.011958 -10.014197 -9.991364 -9.952405 -9.950767 -9.950160 -9.947968 -9.942233 -9.931585 -9.914149 -9.910485 -9.905510 -9.904640 -9.904083 -9.903270 -9.897912 -0.936993 -0.878746 -0.864582 -0.831619 -0.776558 -0.758486 -0.727756 -0.709041 -0.671141 -0.667079 -0.624303 -0.599978 -0.589020 -0.575598 -0.554979 -0.543362 -0.521603 -0.494392 -0.474527 -0.459448 -0.450039 -0.441078 -0.430145 -0.408294 -0.403794 -0.398464 -0.392338 -0.375157 -0.370003 -0.368301 -0.366448 -0.351488 -0.344329 -0.334337 -0.320777 -0.318361 -0.315955 -0.313881 -0.295692 -0.293517 -0.270990 -0.255549 -0.238558 -0.229558 -0.222314 -0.217425 -0.211393 -0.095175 -0.072676 -0.041112 -0.038400 -0.035288 -0.031496 0.011138 0.024962 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1.132248 1.174793 1.184728 1.233951 1.248899 1.270697 1.302486 1.330326 1.344965 1.378349 1.394555 1.466122 1.491883 1.510971 22.290579 22.322394 22.429903 22.464865 22.516088 22.557093 22.558121 22.566056 22.586946 22.638927 22.642336 22.668580 22.678942 22.709133 22.780519 31.424849 31.472354 31.504080 31.549813 22.046020 22.048468 22.045522 22.046447 15.956297 15.951451 15.958271 15.955776 15.954116 15.953478 15.954562 15.954962 15.956022 15.956318 15.955997 15.955216 15.956263 15.955970 15.954683 1.923765 1.838852 2.042800 2.206878 1.485565 1.690160 1.564165 1.620523 1.607000 1.658667 1.669731 1.689474 1.562254 1.591176 1.541072 1.427092 1.452579 1.244072 1.261964 1.004650 1.433972 1.436614 1.156679 1.276805 1.332038 1.369182 1.289035 1.237569 1.224624 1.184866 1.227086 1.280324 1.352305 1.366440 1.845984 1.644787 1.372405 1.030990 1.405435 1.379697 1.350908 1.362538 1.735340 1.630212 1.280277 1.223029 1.893635 1.635900 1.595672 1.706192 1.561194 1.476165 1.634356 1.728593 2.004330 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2.636386 2.528156 2.725243 2.812892 2.820977 3.230512 3.138940 3.101308 2.841477 3.019693 3.543533 3.641180 3.615150 3.271751 57.410246 57.409142 57.407966 57.409411 57.410812 57.406231 57.401312 57.401655 57.402999 57.397530 57.391588 57.384717 57.394598 57.385200 57.381795 80.070599 80.060752 80.069244 80.068658 7.938421062334D+02 PT8786.200S 2017-07-16T08:05:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N N N N 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 0.014327 -0.403959 0.020477 -0.004185 -0.589239 0.508094 -0.479693 -0.369711 -0.445249 0.062238 0.333424 -0.247004 -0.233880 -0.246322 -0.293118 -0.465468 -0.178054 -0.331916 -0.104905 0.228686 0.203886 0.225574 0.224743 0.253096 0.234698 0.230507 0.228167 0.231510 0.263199 0.266568 0.368769 0.242877 0.251863 0.00000 -9.99136 -9.95240 -9.95077 -9.95016 -9.94797 -9.94223 -9.93158 -9.91415 -9.91048 -9.90551 -9.90464 -9.90408 -9.90327 -9.89791 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-0.03102 -0.16514 -0.27089 0.07293 -0.02369 0.86329 -0.17357 -0.10220 -0.12087 0.27912 -0.02099 -0.04864 -0.39874 -0.90330 0.90699 -2.10685 0.71443 -0.07487 1.91966 1.14941 -1.06251 1.32268 -1.32533 -1.02488 0.50134 -0.79743 -0.89840 -0.74987 -1.29897 -0.74906 -0.10304 0.02621 0.03001 -0.08003 -0.00365 -0.01457 0.06204 0.00505 -0.01604 0.00721 0.07700 -0.00259 -0.00650 0.02793 -0.00053 -0.02011 0.00060 -0.11209 -0.01284 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15975 0.83028 0.88048 0.76211 0.92596 1.03490 0.95783 0.01702 0.20774 0.28598 1.15906 0.83128 0.81990 0.70527 0.96013 1.05372 1.12784 0.11867 0.27552 0.35568 1.15981 0.83029 0.89498 0.74601 0.86899 0.92526 1.11499 0.08767 0.11071 0.26000 1.16047 0.82959 0.95490 0.75697 0.98998 0.82600 0.88154 0.17333 0.21570 0.23830 1.17426 0.81413 0.72219 0.69255 0.87420 0.90218 0.90097 0.11321 0.18022 0.18551 1.17442 0.81401 0.75687 0.38881 0.87700 0.90551 0.79134 -0.09375 -0.19232 0.11304 1.17433 0.81423 0.73210 0.65809 0.86458 0.84518 0.92388 0.10032 0.15100 0.20752 1.17440 0.81403 0.75429 0.55529 0.90607 0.90710 0.79669 0.19358 0.03620 0.23014 1.17441 0.81406 0.75203 0.54946 0.88022 0.92780 0.79958 0.10941 0.21618 0.21637 1.17448 0.81399 0.78123 0.30993 0.90550 0.83162 0.79687 0.02791 0.04102 0.14362 1.17432 0.81393 0.75559 0.43883 0.84969 0.85140 0.91671 0.02881 0.04273 -0.16478 1.17442 0.81414 0.75532 0.52521 0.87751 0.93561 0.78942 0.02664 0.15183 0.18541 1.17442 0.81416 0.75572 0.51661 0.89511 0.91122 0.79610 0.17121 -0.03058 0.21785 1.17442 0.81418 0.75497 0.53376 0.88502 0.91995 0.79723 0.09122 0.06074 0.21204 1.17441 0.81401 0.75909 0.53219 0.82256 0.85305 0.92751 0.10170 0.09911 0.17362 1.17443 0.81399 0.76655 0.56037 0.83063 0.81701 0.92844 0.18007 0.17298 0.19179 1.17440 0.81414 0.75742 0.51167 0.84533 0.85445 0.91456 0.17874 0.08365 0.05640 1.17445 0.81418 0.77134 0.50162 0.82433 0.87267 0.87540 0.17103 0.17649 0.14328 1.17443 0.81430 0.77644 0.23249 0.89911 0.83478 0.83286 0.16066 0.20763 0.19488 0.50946 0.25936 0.51352 0.28611 0.50983 0.25654 0.51042 0.27125 0.51282 0.22045 0.51689 0.25551 0.51617 0.25808 0.51636 0.25989 0.51606 0.25663 0.51329 0.22364 0.51265 0.21497 0.48549 0.15235 0.51271 0.24877 0.51549 0.23686 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 N N N N 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 -0.062046 -0.407071 0.001301 -0.026793 -0.559423 0.465082 -0.471225 -0.367795 -0.439522 0.173825 0.292765 -0.235517 -0.221828 -0.243524 -0.257253 -0.436277 -0.190765 -0.324790 -0.127577 0.231187 0.200365 0.233627 0.218330 0.266728 0.227598 0.225754 0.223757 0.227303 0.263066 0.272382 0.362156 0.238526 0.247657 0.00000 9.92651751e-01 -4.76121540e-01 7.00356763e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5231 -1.2102 1.7801 3.3165 -121.2393 -103.3915 -116.6172 -15.6063 2.6557 8.2764 -7.4900 10.3579 -2.8679 -15.6063 2.6557 8.2764 52.4696 3.8168 1.9261 26.6404 76.5697 15.5023 8.2898 -6.8347 5.5167 -30.4672 -6785.0904 -1704.5681 -750.3724 -323.0951 365.6210 -21.4500 203.3777 65.1471 216.8607 -1389.3093 -1367.2958 -460.3635 240.4415 67.1247 7.7973 0 -797.8803017 5.226E-9 2.899E-5 -5.5686348,7.7008161,-2.1321814,-11.6029196,1.9744793,6.1533077 C01 [X(C15H14N4)] 0.9926518 -0.4761215 0.7003568 @ -0.000054157 0.000078502 -0.000019458 0.000056305 -0.000066809 0.000054197 -0.000025109 0.000026145 -0.000014529 -0.000113318 -0.000027135 0.000034204 0.000029742 0.000000097 -0.000012971 -0.000030918 0.000040389 0.000003474 0.000032126 -0.000112142 0.000061827 0.000004000 -0.000051642 -0.000001379 0.000013748 -0.000005814 0.000014125 0.000027513 0.000015907 -0.000009140 -0.000023245 0.000014870 -0.000030740 0.000011403 0.000014482 0.000004898 0.000002987 -0.000017197 0.000003141 -0.000004180 0.000018212 -0.000003133 0.000019041 -0.000015034 -0.000010275 0.000037727 -0.000051776 0.000007335 -0.000007378 0.000003234 0.000011097 0.000001988 0.000000183 -0.000009853 0.000075582 0.000051631 -0.000033233 -0.000009213 -0.000002934 -0.000008414 -0.000008160 -0.000000513 0.000008702 0.000007233 0.000011108 -0.000013649 -0.000017926 0.000036126 -0.000024355 0.000002724 0.000010295 -0.000007355 0.000000619 -0.000002305 -0.000000292 0.000000819 0.000003211 -0.000002108 0.000002058 0.000004255 0.000001748 -0.000002929 0.000005702 0.000003176 -0.000006143 0.000003686 0.000007552 0.000006194 0.000004810 -0.000002768 -0.000027036 0.000006572 0.000003268 -0.000000125 0.000003485 -0.000006246 -0.000001970 0.000000400 -0.000008845 236.18729999999988 AuxInfo=1/0/N:14,12,13,17,8,9,15,5,18,7,16,19,6,11,10,4,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.2,13.3,14.3,15.3,16.1,17.2,18.2/rA:33N2NN2N1CC3CC3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s6;s1s2;s10;s8;s9;s12s13;s11;s3s11;s15;s3s17;s2s4;s5;s5;s7;s7;s8;s9;s12;s13;s14;s15;s16;s2;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000131608 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H14N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.18729999999988 0 1 AuxInfo=1/0/N:14,12,13,17,8,9,15,5,18,7,16,19,6,11,10,4,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.2,13.3,14.3,15.3,16.1,17.2,18.2/rA:33N2NN2N1CC3CC3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s6;s1s2;s10;s8;s9;s12s13;s11;s3s11;s15;s3s17;s2s4;s5;s5;s7;s7;s8;s9;s12;s13;s14;s15;s16;s2;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23467.inp" -scrdir="/scratch/" chk=000131608-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 000131608 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 14 14 14 14 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 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 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 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| 0.000258 0.000054 0.073954 0.030116 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.585965e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1239.5004459275 218 512 218 66 66 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 33 33 33 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 0 236.18729999999988 AuxInfo=1/0/N:14,12,13,17,8,9,15,5,18,7,16,19,6,11,10,4,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.2,13.3,14.3,15.3,16.1,17.2,18.2/rA:33N2NN2N1CC3CC3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s6;s1s2;s10;s8;s9;s12s13;s11;s3s11;s15;s3s17;s2s4;s5;s5;s7;s7;s8;s9;s12;s13;s14;s15;s16;s2;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.406942 0.000000 4.235938 4.914130 0.000000 4.822513 2.552623 5.726926 0.000000 2.490698 4.371439 6.369174 6.874702 0.000000 3.142649 5.108779 6.699132 7.660064 1.523112 0.000000 1.480083 2.841768 5.691382 5.340636 1.550446 2.574092 0.000000 3.177262 5.306188 5.924539 7.777574 2.562378 1.420520 3.264829 0.000000 4.401659 6.071416 8.063958 8.593931 2.553968 1.418758 3.580836 2.440869 0.000000 1.304255 1.444927 3.781142 3.620749 3.725811 4.350088 2.428001 4.279203 5.525763 0.000000 2.420536 2.512110 2.455474 3.796074 4.895526 5.345019 3.801834 4.914538 6.601483 1.488212 0.000000 4.436896 6.384620 6.735437 8.784670 3.860859 2.460836 4.553714 1.412539 2.817937 5.399565 5.883441 0.000000 5.385960 7.036730 8.680941 9.517923 3.859415 2.465175 4.789125 2.825436 1.414366 6.436238 7.355010 2.443425 0.000000 5.404456 7.177993 8.096682 9.608238 4.374123 2.851073 5.190805 2.453378 2.449192 6.386125 7.046486 1.415062 1.413456 0.000000 3.661697 3.040146 2.845271 3.490184 6.130986 6.438337 4.946222 5.921943 7.595973 2.561541 1.418407 6.695156 8.216513 7.817223 0.000000 2.903078 3.736338 1.360663 4.972392 5.103169 5.553352 4.345562 4.958382 6.921868 2.502423 1.423136 5.939286 7.659037 7.237253 2.434094 0.000000 4.805092 4.422114 2.446075 4.498788 7.246511 7.475210 6.188088 6.770781 8.678716 3.830666 2.437135 7.427383 9.203577 8.640363 1.411272 2.766380 0.000000 4.993152 5.159563 1.368606 5.502611 7.305714 7.548601 6.457416 6.735088 8.847410 4.265387 2.780727 7.413100 9.377455 8.734953 2.432442 2.331478 1.412738 0.000000 3.660515 1.352964 5.194789 1.199785 5.692846 6.460646 4.158753 6.605886 7.407413 2.505520 2.986365 7.642014 8.347657 8.456516 3.018527 4.236784 4.265702 5.177838 0.000000 2.631076 4.743985 5.954784 7.153327 1.105973 2.174493 2.155141 2.813520 3.338623 3.887458 4.851506 4.170113 4.545029 4.881167 6.197697 4.757921 7.182551 7.036885 6.004476 0.000000 3.418220 4.951700 7.383915 7.375345 1.106632 2.160631 2.167433 3.455219 2.629065 4.554231 5.830811 4.615983 4.038413 4.853926 7.048978 6.093374 8.221430 8.323691 6.225317 1.782873 0.000000 2.136471 2.835886 6.037927 5.082873 2.182237 3.505734 1.114515 4.304497 4.407561 2.758123 4.150619 5.627323 5.709941 6.227983 5.301492 4.681591 6.557287 6.825102 3.982982 2.548454 2.395193 0.000000 2.155864 2.814279 6.320466 5.273431 2.174702 2.737766 1.114968 3.498147 3.401315 2.781590 4.201768 4.574994 4.504852 5.002432 5.115400 5.000947 6.438769 6.911476 4.106642 3.069067 2.560708 1.797880 0.000000 2.645107 4.903373 4.873596 7.275621 2.757103 2.173303 3.182356 1.094857 3.430685 3.682040 4.093679 2.181853 3.920228 3.447123 5.165396 3.952722 5.914106 5.752420 6.138376 2.694848 3.808529 4.157914 3.649775 0.000000 4.860234 6.305368 8.779598 8.776747 2.753940 2.179511 3.754786 3.437086 1.097774 5.955316 7.174654 3.915677 2.176853 3.440918 8.193904 7.564652 9.359697 9.580115 7.611640 3.610491 2.371820 4.361937 3.505298 4.338544 0.000000 4.905503 6.822024 6.476920 9.094538 4.736023 3.450372 5.298731 2.175073 3.914024 5.733606 5.947873 1.096099 3.437700 2.179763 6.638708 5.881969 7.181605 7.079530 8.001772 4.906072 5.583035 6.378176 5.370847 2.510180 5.011761 0.000000 6.374495 7.880364 9.761689 10.323561 4.731870 3.454503 5.654458 3.921521 2.178822 7.395300 8.368028 3.439046 1.096110 2.180054 9.188493 8.728303 10.204174 10.430098 9.170112 5.464052 4.717524 6.505687 5.263491 5.016313 2.502677 4.346754 0.000000 6.401066 8.102449 8.822103 10.469820 5.470044 3.946988 6.252277 3.446709 3.443687 7.316246 7.880192 2.183371 2.181346 1.095922 8.544827 8.061324 9.285453 9.383971 9.344396 5.956841 5.928634 7.301376 6.008908 4.353768 4.346909 2.514379 2.514547 0.000000 4.007594 2.817505 3.939269 2.950969 6.393768 6.670715 5.085061 6.273634 7.696643 2.824804 2.194861 6.989340 8.293603 7.976661 1.094238 3.440785 2.174189 3.426787 2.584548 6.632825 7.232483 5.421528 5.028977 5.666820 8.229401 7.005301 9.194474 8.679781 0.000000 2.636343 4.015975 2.096154 5.558743 4.463654 5.027145 3.946781 4.523724 6.437645 2.694798 2.180404 5.628575 7.260682 6.919181 3.429009 1.094752 3.860990 3.312804 4.716347 3.937286 5.428270 4.238945 4.786033 3.496974 7.043979 5.667193 8.337713 7.802835 4.355212 0.000000 2.598694 1.024034 5.811853 3.141842 3.997733 4.771926 2.463484 5.217116 5.562524 2.104506 3.414119 6.294525 6.586707 6.912696 3.999152 4.566290 5.398874 6.128998 2.030951 4.553992 4.397865 2.379101 2.174257 5.011400 5.654100 6.874746 7.344937 7.858493 3.688233 4.688723 0.000000 5.772211 5.129713 3.424869 4.799598 8.214900 8.382674 7.106616 7.657562 9.525387 4.736860 3.437568 8.210129 9.978275 9.376892 2.183443 3.859613 1.093876 2.179866 4.780344 8.213490 9.176897 7.476749 7.250793 6.852156 10.211262 7.911106 10.945428 9.953195 2.515741 4.953969 6.086912 0.000000 6.048689 6.240476 2.092697 6.403659 8.304815 8.496440 7.520346 7.598315 9.796053 5.359052 3.875819 8.184681 10.261080 9.530006 3.435732 3.304953 2.189255 1.095685 6.185596 7.981016 9.336798 7.890990 7.989191 6.598621 10.567416 7.742849 11.317256 10.115029 4.347394 4.181595 7.217259 2.529691 0.000000 C15H14N4 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 0 236.18729999999988 AuxInfo=1/0/N:14,12,13,17,8,9,15,5,18,7,16,19,6,11,10,4,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.2,13.3,14.3,15.3,16.1,17.2,18.2/rA:33N2NN2N1CC3CC3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s6;s1s2;s10;s8;s9;s12s13;s11;s3s11;s15;s3s17;s2s4;s5;s5;s7;s7;s8;s9;s12;s13;s14;s15;s16;s2;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5993489 0.1901033 0.1607251 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= 10153 NPrTT= 52444 LenC2= 8864 LenP2D= 28646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.07D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 210 210 210 210 210 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -797.600719251142 -797.505733163664 0.094986087478 -797.798113850000 -0.292380686336 -797.824403556430 -0.026289706430 -797.870791172828 -0.046387616398 -797.879383366607 -0.008592193779 -797.880240608481 -0.000857241874 -797.880290268225 -0.000049659744 -797.880302128938 -0.000011860713 -797.880362626929 -0.000060497991 -797.880362454563 0.000000172366 -797.880362977615 -0.000000523052 -797.880363084592 -0.000000106977 -797.880363177557 -0.000000092965 -797.880363181277 -0.000000003720 -797.880363181435 -0.000000000158 -797.880363181453 -0.000000000018 -797.880363181479 -0.000000000026 -797.880363181 18 7.938417645290e+02 -4.333093485192e+03 1.501870911554e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185735. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.00D-14 1.00D-09 XBig12= 4.59D+02 8.07D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.00D-14 1.00D-09 XBig12= 2.83D+02 3.13D+00. 99 vectors produced by pass 2 Test12= 1.00D-14 1.00D-09 XBig12= 1.77D+00 1.47D-01. 99 vectors produced by pass 3 Test12= 1.00D-14 1.00D-09 XBig12= 1.34D-03 3.21D-03. 77 vectors produced by pass 4 Test12= 1.00D-14 1.00D-09 XBig12= 1.99D-07 4.33D-05. 11 vectors produced by pass 5 Test12= 1.00D-14 1.00D-09 XBig12= 1.43D-11 4.84D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.00D-09 XBig12= 2.27D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 487 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.985 16.362 188.010 7.555 2.717 131.810 430.280 38.198 356.530 32.748 -6.192 264.269 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2327.600S 2017-07-16T08:15:52.000+02:00 -14.09144 -14.02843 -14.01362 -14.01196 -10.01420 -9.99137 -9.95241 -9.95077 -9.95016 -9.94797 -9.94223 -9.93159 -9.91415 -9.91049 -9.90552 -9.90465 -9.90409 -9.90328 -9.89792 -0.93700 -0.87876 -0.86459 -0.83162 -0.77656 -0.75849 -0.72776 -0.70904 -0.67114 -0.66708 -0.62430 -0.59998 -0.58902 -0.57560 -0.55498 -0.54336 -0.52160 -0.49440 -0.47453 -0.45946 -0.45004 -0.44108 -0.43015 -0.40829 -0.40379 -0.39846 -0.39234 -0.37516 -0.37000 -0.36830 -0.36645 -0.35149 -0.34433 -0.33434 -0.32078 -0.31836 -0.31596 -0.31389 -0.29569 -0.29352 -0.27099 -0.25555 -0.23856 -0.22957 -0.22231 -0.21742 -0.21140 -0.09518 -0.07268 -0.04112 -0.03841 -0.03529 -0.03150 0.01113 0.02496 0.07280 0.07734 0.08707 0.09322 0.09489 0.10038 0.10553 0.12472 0.12902 0.12989 0.13480 0.13723 0.14038 0.14862 0.15420 0.16292 0.16438 0.17371 0.17941 0.18668 0.18855 0.20408 0.20660 0.21913 0.22365 0.23737 0.24267 0.25383 0.25726 0.26143 0.26775 0.27871 0.28527 0.28785 0.29182 0.30488 0.31080 0.31671 0.32379 0.32762 0.33906 0.34176 0.34965 0.35119 0.35628 0.36092 0.36732 0.37136 0.37738 0.38203 0.38493 0.38928 0.39342 0.39970 0.40473 0.40588 0.41358 0.42077 0.42518 0.43513 0.43954 0.44422 0.45891 0.46865 0.47973 0.49059 0.49451 0.50704 0.51783 0.53893 0.56232 0.57018 0.58643 0.59311 0.60394 0.60975 0.61542 0.62654 0.62885 0.63686 0.64223 0.66056 0.66912 0.67595 0.69387 0.71396 0.73967 0.74902 0.77743 0.78864 0.83090 0.84562 0.86127 0.87908 0.88833 0.90580 0.91256 0.91834 0.92641 0.92824 0.94802 0.96807 0.98415 1.00857 1.02494 1.03523 1.06509 1.08269 1.10750 1.11013 1.12756 1.13224 1.17479 1.18472 1.23396 1.24889 1.27071 1.30249 1.33033 1.34498 1.37834 1.39456 1.46610 1.49188 1.51098 22.29058 22.32239 22.42990 22.46486 22.51608 22.55709 22.55812 22.56605 22.58694 22.63892 22.64233 22.66857 22.67894 22.70913 22.78051 31.42484 31.47235 31.50408 31.54980 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 N N N N 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 -0.062083 -0.407083 0.001249 -0.026787 -0.559574 0.465147 -0.471136 -0.368065 -0.439403 0.173800 0.292729 -0.235516 -0.221811 -0.243530 -0.257233 -0.436196 -0.190843 -0.324704 -0.127632 0.231209 0.200392 0.233631 0.218331 0.266852 0.227592 0.225753 0.223753 0.227307 0.263069 0.272426 0.362160 0.238546 0.247648 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 N N N N C C C C C C C C C C C C C C C -0.062083 -0.044923 0.001249 -0.026787 -0.127972 0.465147 -0.019175 -0.101213 -0.211811 0.173800 0.292729 -0.009763 0.001942 -0.016223 0.005836 -0.163769 0.047704 -0.077056 -0.127632 0.00000 9.87708679e-01 6.23224206e-01 -5.81631055e-01 2.39985469e+02 1.63621750e+01 1.88009876e+02 7.55546783e+00 2.71677169e+00 1.31809947e+02 -0.0004 0.0002 0.0005 3.5804 4.5393 9.3387 16.2896 18.7589 39.6867 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0391 18.4715 39.5297 50.5667 82.0275 92.9025 97.4708 139.7739 156.4991 206.9319 220.3482 275.5339 317.1995 328.2501 365.9143 397.6598 404.5951 409.1259 461.8022 476.4525 488.4640 529.6762 559.2385 587.4805 616.4391 617.8448 654.7961 683.8904 706.1557 719.2621 746.6909 756.3782 769.0637 818.9976 855.3494 864.0612 914.9164 931.3666 945.2322 952.9076 976.7602 984.4134 990.1211 990.3603 995.0110 997.6519 1020.1071 1028.0137 1049.8635 1060.7771 1084.2486 1122.7640 1146.7847 1171.0543 1179.8132 1187.9371 1205.8652 1214.0229 1242.4153 1291.9831 1312.8814 1326.3121 1333.5213 1335.3478 1354.1717 1383.0556 1409.5548 1427.7801 1435.1397 1441.1910 1456.4782 1461.3063 1484.0695 1549.2918 1583.9306 1592.2441 1613.9985 1628.9990 2195.6825 2895.6186 2949.0655 3000.8612 3057.2188 3110.8508 3124.7551 3137.8646 3138.3109 3152.9718 3153.1137 3153.8176 3164.8238 3175.7931 3510.9339 5.8541 4.7181 4.6180 5.4583 5.9545 4.4844 6.3056 5.3869 3.4486 6.2111 3.9265 3.8695 2.5287 6.3571 3.4230 2.8691 2.8278 2.9326 2.8301 6.2597 4.1218 1.9296 3.2421 5.3916 7.4475 6.4353 5.2155 5.9362 1.7550 1.8910 4.4969 3.5062 1.9848 1.7551 1.2496 2.8898 1.3848 1.3719 2.2924 1.5200 1.4069 3.1986 2.8646 1.8027 1.5292 2.5687 5.3623 2.1679 3.1059 2.5130 1.5986 1.8091 2.9324 1.0648 1.1639 1.1167 1.2960 2.2814 1.1988 3.9884 8.0494 1.2788 1.2774 1.3798 1.4220 6.5085 2.2045 1.2518 1.2105 1.9990 2.1616 1.1398 2.3075 5.3119 5.8378 6.0448 6.1637 6.7042 12.3150 1.0555 1.1012 1.0614 1.1023 1.0873 1.0865 1.0924 1.0883 1.0956 1.0922 1.0920 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