Gaussian 09 GINC-KIMIK2070 CBGUSER 000227153 EM64L-G09RevD.01 8-Jan-2018 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 308.24819999999977 0 1 AuxInfo=1/0/N:24,25,15,16,11,12,21,22,18,19,14,10,9,20,23,17,13,6,4,7,5,8,3,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.1/rA:43O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s2s5s7;s5;s4;s6;s7;s3s9;s10s13;s11;s12s15;s2;s17;s17;;s18s20;s19s20;s1s3;s20;s23;s9;s10;s11;s12;s14;s15;s16;s3;s18;s19;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20259.inp" -scrdir="/scratch/" chk=000227153.chk nprocshared=4 mem=3800MB #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 000227153 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 20 20 21 22 23 24 24 24 25 25 25 23 8 17 13 23 33 5 6 10 8 9 7 11 8 12 13 26 14 27 15 28 16 29 14 30 16 31 32 18 19 21 34 22 35 21 22 24 36 37 25 38 39 40 41 42 43 1.2267 1.2868 1.4068 1.396 1.4008 1.0179 1.407 1.4478 1.3842 1.4734 1.3812 1.4057 1.3838 1.4712 1.3808 1.3954 1.0788 1.3998 1.0848 1.4002 1.0849 1.395 1.0657 1.4074 1.0881 1.4079 1.0871 1.0871 1.3907 1.3907 1.3949 1.0868 1.3948 1.0867 1.3949 1.3949 1.4912 1.0868 1.0867 1.5082 1.0954 1.0952 1.0945 1.0936 1.0935 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 8 13 13 23 5 5 6 4 4 8 4 4 7 6 6 8 2 2 5 5 5 13 4 4 14 6 6 15 7 7 16 3 3 9 10 10 13 11 11 16 12 12 15 2 2 18 17 17 21 17 17 22 21 21 22 18 18 20 19 19 20 1 1 3 20 20 20 38 38 39 23 23 23 41 41 42 2 3 3 3 4 4 4 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 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 17 23 33 33 6 10 10 8 9 9 7 11 11 8 12 12 5 7 7 13 26 26 14 27 27 15 28 28 16 29 29 9 14 14 13 30 30 16 31 31 15 32 32 18 19 19 21 34 34 22 35 35 22 24 24 20 36 36 20 37 37 3 25 25 38 39 40 39 40 40 41 42 43 42 43 43 115.8662 128.1047 115.2651 116.6302 109.2162 119.7871 130.9967 107.0755 122.9206 130.0039 109.1477 131.1731 119.6792 107.2415 123.1445 129.6139 125.0815 127.5994 107.319 117.0802 117.7554 125.1644 118.279 121.6253 120.0957 118.2681 121.6497 120.0822 116.9721 130.2217 112.8061 119.6302 119.4992 120.8705 121.0626 118.7296 120.2078 121.1008 119.5397 119.3595 120.8353 119.8853 119.2794 119.7021 119.6954 120.6025 119.7026 120.7773 119.5201 119.6949 120.784 119.521 119.9961 120.0235 119.9803 119.9965 119.3045 120.6989 120.0074 119.3092 120.6833 127.4651 120.7968 111.7379 111.1387 111.1694 110.0552 106.9876 108.7045 108.6844 109.7441 109.8159 109.842 108.9807 109.5461 108.8919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 17 17 8 8 23 23 33 33 13 13 33 33 6 6 10 10 5 5 10 10 5 5 6 6 4 4 9 9 4 4 8 8 4 4 11 11 4 4 7 7 6 6 12 12 6 6 8 8 5 5 26 26 4 4 27 27 6 6 28 28 7 7 29 29 3 3 9 9 11 11 31 31 2 2 19 19 2 2 18 18 17 17 34 34 17 17 35 35 22 22 24 24 21 21 24 24 21 21 21 22 22 22 1 1 1 3 3 3 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 8 8 17 17 13 13 13 13 23 23 23 23 5 5 5 5 6 6 6 6 10 10 10 10 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 5 7 18 19 9 14 9 14 1 25 1 25 8 9 8 9 7 11 7 11 14 27 14 27 2 7 2 7 13 26 13 26 8 12 8 12 15 28 15 28 2 5 2 5 16 29 16 29 3 14 3 14 13 30 13 30 16 31 16 31 15 32 15 32 10 30 10 30 12 32 12 32 21 34 21 34 22 35 22 35 20 36 20 36 20 37 20 37 18 36 18 36 19 37 19 37 38 39 40 38 39 40 41 42 43 41 42 43 -179.8684 0.0076 89.9955 -90.0416 -0.0837 179.9996 179.9618 0.0451 0.1994 -179.9981 -179.8466 -0.044 0.0009 179.9976 -179.9854 0.0113 -0.0012 -179.9976 179.9831 -0.0134 -0.0169 179.9838 -179.9998 0.0009 179.8967 -0.0003 -0.0996 -179.9967 0.0083 179.9974 -179.9958 -0.0067 0.0009 179.9912 179.9979 -0.0119 179.9992 -0.0039 0.003 179.9999 -179.894 -0.0004 0.1166 -179.9898 0.0109 -179.9743 179.9988 0.0136 -179.9373 -0.0218 0.0744 179.99 0.0036 179.9944 -179.9971 -0.0062 0.0059 179.9941 -179.991 -0.0028 -0.0015 179.9967 179.9862 -0.0156 179.9321 -0.0587 0.0164 -179.9743 -0.0068 179.995 -179.995 0.0068 179.9633 0.0337 0.0008 -179.9288 -179.9534 -0.0443 0.0091 179.9182 -0.0051 179.8574 179.9254 -0.212 -0.0147 -179.8739 -179.925 0.2158 -0.0005 -179.8611 179.9306 0.07 0.0105 179.8677 -179.9207 -0.0635 149.0644 30.0098 -90.4602 -31.0045 -150.059 89.4709 118.0986 -1.6798 -121.4096 -61.7189 178.5027 58.7728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 258 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 43 43 43 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= 17391 NPrTT= 89832 LenC2= 14465 LenP2D= 45446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.05D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00603 0.00879 0.01327 0.01513 0.01630 0.01678 0.01706 0.01728 0.01745 0.01779 0.01856 0.01891 0.01930 0.01976 0.02013 0.02031 0.02042 0.02077 0.02079 0.02083 0.02088 0.02156 0.02157 0.02158 0.02167 0.02187 0.02187 0.02202 0.02203 0.02219 0.02228 0.02234 0.02249 0.02256 0.03184 0.03658 0.07128 0.07184 0.07243 0.07460 0.13236 0.15720 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16006 0.16021 0.16282 0.16338 0.21928 0.21999 0.22259 0.22523 0.22811 0.23083 0.23416 0.23735 0.24205 0.24580 0.24702 0.24841 0.24887 0.24999 0.25001 0.25050 0.25272 0.28125 0.31554 0.32493 0.33749 0.33926 0.34180 0.34211 0.34276 0.34376 0.34414 0.34446 0.35027 0.35135 0.35155 0.35174 0.35192 0.35193 0.35210 0.35408 0.35419 0.36038 0.36982 0.37603 0.38634 0.39107 0.40911 0.42222 0.42778 0.42969 0.43171 0.43596 0.44388 0.44674 0.44718 0.45232 0.45716 0.45879 0.46438 0.46477 0.47090 0.47101 0.47573 0.48100 0.48204 0.50072 0.51691 0.73180 0.88953 RFO step: Lambda=-1.29950923D-06. 1 2 3 0.00177614 0.00000195 0.00000000 0.00000114 0.00000045 0.00000045 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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.38781 2.46869 2.68921 2.68952 2.64727 1.93336 2.69346 2.79451 2.65934 2.83103 2.64807 2.70830 2.65864 2.84452 2.66105 2.69327 2.06166 2.66787 2.06936 2.68002 2.07025 2.68058 2.06544 2.69404 2.07492 2.67544 2.07094 2.06965 2.68485 2.68489 2.66598 2.06930 2.66581 2.06927 2.68173 2.68189 2.87144 2.07343 2.07346 2.89097 2.08737 2.08725 2.09369 2.09000 2.07712 2.08989 2.17338 2.25091 2.01038 2.02190 1.89411 2.08579 2.30328 1.90133 2.14135 2.24050 1.89758 2.28280 2.10280 1.88935 2.10649 2.28734 2.13426 2.30652 1.84241 2.05169 2.12252 2.10897 2.07293 2.11965 2.09061 2.07176 2.11389 2.09754 2.07079 2.11171 2.10069 2.14660 2.04015 2.09643 2.11818 2.08323 2.08177 2.10910 2.08815 2.08593 2.10542 2.08826 2.08950 2.10215 2.10140 2.07530 2.09683 2.08106 2.10525 2.09682 2.08096 2.10537 2.05201 2.11573 2.11541 2.12255 2.07695 2.08368 2.12259 2.07692 2.08367 2.15765 2.14443 1.98111 1.94605 1.94600 1.94360 1.88280 1.87063 1.87097 1.94145 1.89331 1.94573 1.89655 1.88766 1.89817 -3.14061 0.00083 1.61331 -1.62930 -0.00020 3.14133 3.14107 -0.00058 -0.00353 3.13933 3.13838 -0.00194 0.00004 -3.14136 3.14151 0.00011 -0.00007 3.14138 -3.14152 -0.00007 -0.00012 3.14155 3.14132 -0.00020 3.14148 0.00000 -0.00031 3.14139 0.00000 3.14132 -3.14136 -0.00005 0.00007 3.14130 -3.14139 -0.00017 -3.14134 0.00019 0.00010 -3.14156 -3.14151 -0.00005 0.00050 -3.14122 0.00009 -3.14153 3.14122 -0.00041 3.14143 -0.00011 0.00011 -3.14143 0.00001 -3.14151 3.14154 0.00002 0.00005 -3.14159 -3.14148 0.00007 0.00006 -3.14157 -3.14150 0.00005 -3.14144 0.00008 0.00010 -3.14156 -0.00013 3.14150 3.14151 -0.00004 3.06477 -0.06680 0.02271 -3.10887 -3.06510 0.06665 -0.02299 3.10876 -0.00547 3.14033 3.12596 -0.01142 0.00605 -3.14003 -3.12556 0.01155 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-0.00241 0.00001 0.00015 0.00021 0.00027 0.00018 0.00000 0.00009 -0.00003 -0.00001 0.00003 0.00013 0.00004 0.00012 0.00016 0.00005 0.00019 -0.00004 0.00009 0.00003 0.00000 0.00003 0.00014 0.00005 -0.00004 0.00001 0.00012 0.00001 0.00005 0.00000 0.00000 0.00012 0.00003 0.00011 0.00002 0.00006 0.00007 0.00013 0.00000 0.00000 0.00009 0.00004 0.00004 0.00002 0.00006 0.00004 0.00003 -0.00019 0.00098 -0.00043 -0.00055 0.00006 0.00003 -0.00009 -0.00007 -0.00011 0.00019 0.00004 -0.00013 0.00009 -0.00008 -0.00006 0.00014 -0.00027 0.00022 0.00006 0.00012 -0.00030 0.00017 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00049 -0.00045 0.00058 -0.00044 -0.00014 0.00009 -0.00005 -0.00003 -0.00011 0.00014 -0.00003 0.00011 0.00008 -0.00020 0.00001 -0.00009 0.00004 0.00000 0.00010 -0.00009 -0.00001 0.00008 -0.00008 0.00003 0.00000 -0.00003 -0.00004 -0.00001 0.00005 -0.00003 -0.00001 0.00004 0.00057 -0.00028 -0.00029 0.00000 0.00001 0.00007 -0.00011 0.00001 0.00003 0.00006 -0.00001 0.00007 -0.00007 -0.00008 0.00003 -0.00018 0.00037 -0.00172 -0.00218 0.00016 0.00012 -0.00007 -0.00012 0.00175 -0.00201 0.00199 -0.00177 0.00028 0.00014 0.00017 0.00003 -0.00008 -0.00020 0.00005 -0.00007 0.00000 0.00003 -0.00015 -0.00011 0.00006 -0.00036 0.00021 -0.00021 -0.00002 0.00000 -0.00019 -0.00017 -0.00015 -0.00019 -0.00004 -0.00009 0.00017 0.00011 0.00004 -0.00002 -0.00017 0.00031 -0.00012 0.00036 0.00008 -0.00001 0.00002 -0.00006 -0.00005 -0.00001 -0.00007 -0.00003 -0.00002 0.00001 -0.00006 -0.00003 0.00003 -0.00001 0.00008 0.00005 -0.00001 -0.00004 0.00007 0.00004 0.00008 0.00004 0.00003 -0.00001 -0.00004 -0.00001 0.00000 0.00002 -0.00013 -0.00005 0.00034 0.00041 0.00005 0.00002 -0.00041 -0.00044 0.00001 -0.00007 -0.00007 -0.00014 0.00014 0.00016 0.00017 0.00018 -0.00027 -0.00019 -0.00009 -0.00001 0.00019 0.00018 0.00001 0.00000 -0.00055 -0.00040 -0.00049 -0.00036 -0.00022 -0.00031 -0.00353 -0.00348 -0.00355 0.00019 0.00024 0.00018 2.38782 2.46884 2.68942 2.68979 2.64745 1.93336 2.69354 2.79448 2.65933 2.83106 2.64820 2.70834 2.65876 2.84468 2.66110 2.69347 2.06162 2.66796 2.06939 2.68002 2.07029 2.68071 2.06550 2.69400 2.07493 2.67556 2.07095 2.06970 2.68485 2.68489 2.66610 2.06932 2.66592 2.06929 2.68178 2.68195 2.87157 2.07343 2.07346 2.89106 2.08741 2.08729 2.09371 2.09006 2.07716 2.08992 2.17319 2.25189 2.00995 2.02134 1.89417 2.08583 2.30319 1.90126 2.14124 2.24069 1.89762 2.28267 2.10289 1.88927 2.10643 2.28748 2.13398 2.30673 1.84247 2.05181 2.12222 2.10915 2.07294 2.11964 2.09060 2.07177 2.11389 2.09752 2.07075 2.11220 2.10024 2.14719 2.03971 2.09628 2.11826 2.08318 2.08174 2.10899 2.08828 2.08591 2.10553 2.08835 2.08930 2.10216 2.10130 2.07534 2.09683 2.08116 2.10516 2.09681 2.08104 2.10529 2.05204 2.11573 2.11538 2.12251 2.07694 2.08372 2.12256 2.07691 2.08371 2.15822 2.14415 1.98082 1.94605 1.94601 1.94367 1.88269 1.87064 1.87100 1.94151 1.89330 1.94580 1.89648 1.88758 1.89820 -3.14079 0.00120 1.61159 -1.63148 -0.00004 3.14145 3.14100 -0.00070 -0.00178 3.13732 3.14037 -0.00371 0.00032 -3.14122 -3.14150 0.00014 -0.00016 3.14118 -3.14148 -0.00014 -0.00012 3.14158 3.14117 -0.00031 3.14154 -0.00036 -0.00011 3.14118 -0.00002 3.14131 -3.14155 -0.00022 -0.00007 3.14111 -3.14144 -0.00026 -3.14118 0.00030 0.00013 -3.14158 3.14150 0.00026 0.00038 -3.14086 0.00017 -3.14154 3.14124 -0.00047 3.14137 -0.00011 0.00004 -3.14145 -0.00001 -3.14150 3.14147 -0.00001 0.00008 3.14159 -3.14140 0.00011 0.00005 3.14157 -3.14144 0.00009 -3.14136 0.00012 0.00013 -3.14157 -0.00017 3.14149 3.14151 -0.00002 3.06465 -0.06685 0.02304 -3.10846 -3.06505 0.06667 -0.02340 3.10832 -0.00547 3.14026 3.12589 -0.01157 0.00619 -3.13987 -3.12539 0.01173 -0.01170 3.12574 3.12103 -0.02471 0.01134 -3.12576 -3.12140 0.02468 2.61754 0.51200 -1.57704 -0.53323 -2.63877 1.55537 2.04818 -0.03679 -2.12649 -1.09094 3.10727 1.01757 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000335 0.000055 0.008704 0.001776 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.626390e-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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 20 20 21 22 23 24 24 24 25 25 25 23 8 17 13 23 33 5 6 10 8 9 7 11 8 12 13 26 14 27 15 28 16 29 14 30 16 31 32 18 19 21 34 22 35 21 22 24 36 37 25 38 39 40 41 42 43 1.2636 1.3064 1.4231 1.4232 1.4009 1.0231 1.4253 1.4788 1.4073 1.4981 1.4013 1.4332 1.4069 1.5053 1.4082 1.4252 1.091 1.4118 1.0951 1.4182 1.0955 1.4185 1.093 1.4256 1.098 1.4158 1.0959 1.0952 1.4208 1.4208 1.4108 1.095 1.4107 1.095 1.4191 1.4192 1.5195 1.0972 1.0972 1.5298 1.1046 1.1045 1.1079 1.106 1.0992 1.1059 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 8 13 13 23 5 5 6 4 4 8 4 4 7 6 6 8 2 2 5 5 5 13 4 4 14 6 6 15 7 7 16 3 3 9 10 10 13 11 11 16 12 12 15 2 2 18 17 17 21 17 17 22 21 21 22 18 18 20 19 19 20 1 1 3 20 20 20 38 38 39 23 23 23 41 41 42 2 3 3 3 4 4 4 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 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 17 23 33 33 6 10 10 8 9 9 7 11 11 8 12 12 5 7 7 13 26 26 14 27 27 15 28 28 16 29 29 9 14 14 13 30 30 16 31 31 15 32 32 18 19 19 21 34 34 22 35 35 22 24 24 20 36 36 20 37 37 3 25 25 38 39 40 39 40 40 41 42 43 42 43 43 124.5256 128.9677 115.1863 115.8461 108.5245 119.5072 131.9682 108.9381 122.6904 128.3714 108.7233 130.795 120.4817 108.2516 120.6933 131.0551 122.2839 132.1537 105.5624 117.5533 121.6115 120.8352 118.7699 121.4471 119.783 118.7031 121.1169 120.1801 118.6475 120.9921 120.3604 122.9913 116.8922 120.1165 121.3627 119.3605 119.2768 120.8427 119.642 119.5152 120.6318 119.6487 119.7196 120.4444 120.4011 118.906 120.1394 119.2359 120.6221 120.1387 119.2302 120.6287 117.5712 121.2225 121.2042 121.613 119.0006 119.386 121.6153 118.9988 119.3855 123.624 122.8667 113.5092 111.5005 111.4977 111.3602 107.8765 107.1795 107.1989 111.237 108.4788 111.4823 108.664 108.1547 108.7572 -DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 17 17 8 8 23 23 33 33 13 13 33 33 6 6 10 10 5 5 10 10 5 5 6 6 4 4 9 9 4 4 8 8 4 4 11 11 4 4 7 7 6 6 12 12 6 6 8 8 5 5 26 26 4 4 27 27 6 6 28 28 7 7 29 29 3 3 9 9 11 11 31 31 2 2 19 19 2 2 18 18 17 17 34 34 17 17 35 35 22 22 24 24 21 21 24 24 21 21 21 22 22 22 1 1 1 3 3 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 8 8 17 17 13 13 13 13 23 23 23 23 5 5 5 5 6 6 6 6 10 10 10 10 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 5 7 18 19 9 14 9 14 1 25 1 25 8 9 8 9 7 11 7 11 14 27 14 27 2 7 2 7 13 26 13 26 8 12 8 12 15 28 15 28 2 5 2 5 16 29 16 29 3 14 3 14 13 30 13 30 16 31 16 31 15 32 15 32 10 30 10 30 12 32 12 32 21 34 21 34 22 35 22 35 20 36 20 36 20 37 20 37 18 36 18 36 19 37 19 37 38 39 40 38 39 40 41 42 43 41 42 -179.9438 0.0478 92.4361 -93.3519 -0.0116 179.9852 179.9698 -0.0333 -0.2025 179.8701 179.8161 -0.1113 0.0024 -179.9867 -180.0045 0.0063 -0.0042 179.9877 -179.9961 -0.0042 -0.0066 179.9973 179.9846 -0.0115 179.9937 0.0002 -0.0179 179.9885 0.0002 179.9843 -179.9868 -0.0026 0.0043 179.9832 -179.9886 -0.0097 -179.9856 0.0109 0.0055 -179.998 180.0046 -0.0027 0.0286 -179.9787 0.0051 -179.9967 179.9786 -0.0232 179.9906 -0.0062 0.0063 -179.9905 0.0006 -179.9951 179.9968 0.001 0.003 180.0003 -179.9935 0.0037 0.0034 180.001 -179.9948 0.0028 -179.991 0.0047 0.0059 -179.9983 -0.0076 179.9948 179.9952 -0.0024 175.5986 -3.8273 1.3009 -178.125 -175.6173 3.8186 -1.3171 178.1188 -0.3136 179.9277 179.1043 -0.6544 0.3467 -179.9105 -179.0812 0.6616 -0.655 179.1028 178.8271 -1.4151 0.6384 -179.1034 -178.8438 1.4144 150.0053 29.3585 -90.3294 -30.5314 -151.1782 89.1339 117.5548 -1.9086 -121.6358 -62.5172 178.0194 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 0 0 0 0 0 0 0 0 0 308.24819999999977 AuxInfo=1/0/N:24,25,15,16,11,12,21,22,18,19,14,10,9,20,23,17,13,6,4,7,5,8,3,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.1/rA:43O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s2s5s7;s5;s4;s6;s7;s3s9;s10s13;s11;s12s15;s2;s17;s17;;s18s20;s19s20;s1s3;s20;s23;s9;s10;s11;s12;s14;s15;s16;s3;s18;s19;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.895581 0.000000 2.357448 5.452886 0.000000 5.288075 3.556293 4.177549 0.000000 4.182481 2.450755 3.651967 1.407034 0.000000 6.495817 3.567096 5.601731 1.447772 2.327386 0.000000 6.388098 2.476011 6.012428 2.325295 2.371943 1.405670 0.000000 5.021176 1.286804 4.991392 2.316927 1.473408 2.316553 1.471240 0.000000 2.855631 3.100900 2.412845 2.449479 1.381227 3.649996 3.728300 2.587512 0.000000 5.385670 4.807916 3.709948 1.384201 2.414710 2.577087 3.682969 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2.160452 3.408518 4.476083 5.358608 3.122432 1.084896 3.930970 5.456907 4.515790 2.158823 3.425425 6.206371 6.650159 6.652657 7.845249 7.467383 7.469682 7.955960 8.958103 9.204735 6.301350 2.622458 0.000000 7.934012 3.144827 7.999073 4.548438 4.376845 3.466145 2.223214 3.023986 5.607702 5.901635 3.904300 1.065661 6.745143 6.867963 3.346774 2.057708 2.326170 2.476284 2.472403 2.865584 2.743116 2.739657 8.455303 4.009631 9.962886 5.787103 6.371099 4.987855 0.000000 4.924468 6.246551 2.656527 3.372180 3.834451 4.704905 5.685940 5.282928 3.421174 2.146514 5.376822 7.021207 2.169287 1.088076 6.767650 7.476071 7.529868 8.260479 8.263837 10.164204 9.570811 9.573671 4.056345 11.604461 4.786591 4.354295 2.466812 5.059549 7.902988 0.000000 9.869828 6.270732 8.874258 4.712979 5.691132 3.376658 3.830003 5.278360 7.026655 5.387391 2.154862 3.414124 7.483478 6.777569 1.087112 2.159797 6.189378 6.380581 6.381867 6.926275 6.748828 6.750173 9.877134 7.714016 11.242951 7.777429 5.071177 2.480009 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3.441398 3.913227 2.166725 2.178571 3.425886 1.097226 9.759590 2.766381 11.178497 7.135484 9.693977 8.860840 4.251790 10.552740 8.265585 6.201637 10.717757 5.008046 2.500572 4.339115 0.000000 10.455994 6.296496 11.632911 9.517118 8.660529 8.854688 7.433695 7.228971 9.313106 10.896036 9.566409 6.726726 10.729411 11.433543 9.013654 7.641668 4.907089 4.617910 4.120516 2.181583 3.429965 2.730223 11.504957 1.104587 12.901352 8.880850 11.643868 10.656310 5.651257 12.526616 9.770070 7.424245 12.611646 5.567430 4.825982 3.755313 2.529197 0.000000 10.465861 6.296819 11.636015 9.509680 8.657172 8.843297 7.423239 7.224625 9.313886 10.889009 9.551274 6.712135 10.729548 11.430013 8.995302 7.623049 4.906986 4.117619 4.620419 2.181499 2.725777 3.433460 11.511948 1.104523 12.909263 8.885284 11.634572 10.641028 5.637001 12.523073 9.749637 7.402874 12.613764 4.821631 5.571231 2.520777 3.761065 1.785807 0.000000 10.902912 6.299091 11.796766 9.149840 8.497318 8.273133 6.888491 7.003882 9.358129 10.556510 8.785155 5.934611 10.747500 11.272492 8.042397 6.629771 4.888761 4.368497 4.362369 2.182374 3.101653 3.093042 11.851821 1.107932 13.316144 9.098814 11.190555 9.876307 4.851122 12.367730 8.687824 6.236984 12.733422 5.208429 5.199389 3.215922 3.201019 1.780608 1.780779 0.000000 3.169501 7.728485 2.772550 6.928942 6.345892 8.373044 8.719302 7.578518 5.016564 6.337578 9.490957 10.094450 4.141370 4.968718 10.769013 11.038330 9.047404 9.670438 9.894830 11.724477 10.994007 11.190335 2.188457 13.183354 1.105983 4.882130 7.073450 9.493003 10.528590 4.764901 11.661762 12.095911 2.583627 9.234643 9.646780 11.567760 11.899568 13.543558 13.429469 13.865146 0.000000 2.564252 7.510122 3.369395 7.436461 6.584742 8.819062 8.927897 7.620397 5.183651 7.097833 10.059874 10.249228 4.672215 5.794529 11.249417 11.335098 8.721272 9.416799 9.399838 11.234731 10.645913 10.631109 2.148137 12.638854 1.099164 4.723168 7.968779 10.212840 10.534054 5.817946 12.216103 12.352910 3.572576 9.124350 9.093141 11.272806 11.247852 12.871403 12.887002 13.411834 1.791486 0.000000 3.193517 7.742696 2.745515 6.909955 6.339622 8.357280 8.714715 7.581369 5.013254 6.305601 9.469369 10.092342 4.119873 4.932280 10.751777 11.029717 9.066534 9.915353 9.692584 11.751025 11.214514 11.019669 2.191491 13.212338 1.105922 4.893076 7.034721 9.463979 10.533202 4.715276 11.641047 12.089147 2.532302 9.664919 9.255436 11.924099 11.594878 13.458062 13.580531 13.887973 1.791222 1.792481 0.000000 0.3024029 0.1273985 0.0927103 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= 274 274 274 275 275 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 17391 NPrTT= 89832 LenC2= 14226 LenP2D= 44218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.34D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 272 272 272 272 272 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1032.07012516552 -1032.09511780226 -0.024992636742 -1032.34227217603 -0.247154373774 -1029.79924466858 2.543027507451 -1032.15841665717 -2.359171988590 -1032.45635007601 -0.297933418842 -1032.48481398513 -0.028463909120 -1032.49146211978 -0.006648134646 -1032.49239326977 -0.000931149989 -1032.49266406189 -0.000270792122 -1032.49267197680 -0.000007914906 -1032.49274675418 -0.000074777384 -1032.49276199088 -0.000015236694 -1032.49275804145 0.000003949424 -1032.49276286334 -0.000004821891 -1032.49276300445 -0.000000141106 -1032.49276301048 -0.000000006031 -1032.49276301069 -0.000000000215 -1032.49276301080 -0.000000000110 -1032.49276301077 0.000000000030 -1032.49276301 20 1.029100675826e+03 -6.353831674879e+03 2.316559320020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267456 IEndB= 267456 NGot= 498073600 MDV= 497904867 LenX= 497904867 LenY= 497822630 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.57173847e-01 -1.71028499e+00 2.91562779e-03 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.043759418 0.027049559 -0.000070179 0.006947974 0.022836949 0.000009626 0.008057966 0.002623156 -0.000151712 0.002841882 -0.004313933 0.000030118 -0.007046907 -0.003193242 -0.000131999 -0.003338304 -0.007362761 0.000010452 0.006767552 0.016238045 -0.000066848 0.008136695 -0.003214755 0.000124773 -0.022100703 0.006679803 -0.000070988 0.007967919 -0.006893676 -0.000009700 0.003316542 -0.013172595 0.000017456 -0.016643013 -0.021348590 0.000015586 0.005192023 0.004762363 0.000208369 0.006272991 -0.006674809 -0.000002596 -0.009413665 -0.006817879 -0.000008354 -0.003130700 -0.020122858 0.000026778 0.011848533 0.012739751 -0.000042568 -0.003178816 0.006448108 0.017919957 -0.003295457 0.006555476 -0.017907923 -0.016826649 0.002613013 0.000060433 0.005321954 -0.000301090 0.007674812 0.005339728 -0.000308250 -0.007654233 0.037844786 -0.022523371 0.000144025 -0.007876391 0.004219343 0.000010548 0.006138775 0.001445531 -0.000489440 0.006421963 0.008651850 0.000013234 0.000933103 -0.006901926 0.000008281 0.004599729 -0.005820128 0.000010516 -0.001697557 0.017541411 -0.000018790 0.006758271 -0.001261060 0.000007946 -0.002341180 -0.005849282 0.000011191 -0.005492470 -0.000911824 -0.000004844 0.004875594 0.000724622 -0.000041583 0.005271521 -0.000532367 0.003160655 0.005285156 -0.000543537 -0.003197114 -0.004272111 0.000843318 0.004702832 -0.004319681 0.000843493 -0.004790720 -0.003640132 0.000945154 -0.005259507 -0.003626478 0.000919835 0.005342667 -0.007489132 -0.005298573 -0.000084092 0.006889071 -0.002076866 0.005162870 -0.000591285 0.003165322 0.000063395 0.007050322 -0.002402730 -0.004733331 0.043759418 0.009155173 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1032.52425266628 -1032.52426878489 -0.000016118609 -1032.52426948478 -0.000000699887 -1032.52426651371 0.000002971065 -1032.52427355573 -0.000007042017 -1032.52426541852 0.000008137206 -1032.52427535962 -0.000009941100 -1032.52427567712 -0.000000317494 -1032.52427567778 -0.000000000664 -1032.52427567811 -0.000000000332 -1032.52427567821 -0.000000000100 -1032.52427567815 0.000000000059 -1032.52427568 12 1.027295669223e+03 -6.234902712807e+03 2.258194976354e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267456 IEndB= 267456 NGot= 498073600 MDV= 497904867 LenX= 497904867 LenY= 497822630 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.742751 -14.049491 -14.004283 -10.013494 -9.963559 -9.961640 -9.934028 -9.922064 -9.921181 -9.918591 -9.917460 -9.917231 -9.916344 -9.914618 -9.913781 -9.912778 -9.911400 -9.909908 -9.906334 -9.904574 -9.896884 -9.896851 -9.896423 -9.896409 -9.886052 -0.956701 -0.870322 -0.861595 -0.808608 -0.774479 -0.765167 -0.731633 -0.703128 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0.282623 0.285623 0.301555 0.303025 0.306577 0.307217 0.319812 0.321818 0.323247 0.330470 0.332854 0.337411 0.340675 0.349341 0.353198 0.356822 0.362366 0.362572 0.369460 0.369574 0.370248 0.378459 0.383681 0.387979 0.389430 0.392326 0.400135 0.403768 0.405125 0.411212 0.414059 0.419902 0.422897 0.426368 0.433653 0.437364 0.438219 0.445198 0.456598 0.467529 0.468737 0.493701 0.496653 0.504425 0.509218 0.509866 0.510977 0.519438 0.529450 0.531410 0.537007 0.565221 0.573508 0.575479 0.581809 0.600903 0.602459 0.614269 0.621009 0.629029 0.636396 0.645406 0.649691 0.654785 0.662791 0.668390 0.684140 0.702544 0.720681 0.735821 0.751104 0.768055 0.770407 0.779215 0.780440 0.803499 0.819048 0.830249 0.842765 0.874109 0.877219 0.896297 0.914495 0.923907 0.931257 0.949274 0.957914 0.965100 0.972799 0.982805 0.983721 0.985849 1.005879 1.022506 1.035672 1.044519 1.050767 1.051339 1.078555 1.087613 1.088337 1.130647 1.138168 1.150563 1.163910 1.167204 1.177833 1.191155 1.211109 1.218200 1.226269 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13253 0.85919 0.97450 0.86404 1.15732 1.20815 1.01073 0.29933 0.35742 0.38330 1.15964 0.83038 0.87154 0.78705 1.02341 1.06439 0.85399 -0.02715 0.15162 0.26656 1.15915 0.83111 0.82395 0.75108 0.97448 0.97839 1.16524 0.17487 0.10474 0.48761 1.17430 0.81373 0.75094 0.44873 0.92033 0.91629 0.78533 -0.11446 -0.16543 0.22068 1.17433 0.81364 0.74972 0.49682 0.91059 0.92569 0.77687 -0.08308 -0.31186 0.23284 1.17435 0.81371 0.75424 0.45069 0.90582 0.93590 0.76517 -0.11860 -0.14926 0.21918 1.17433 0.81374 0.75105 0.45352 0.93164 0.88969 0.79013 -0.13598 -0.17408 0.22990 1.17448 0.81366 0.77107 0.43897 0.91445 0.88982 0.73899 0.27131 0.29498 0.20753 1.17431 0.81388 0.74761 0.62123 0.89212 0.98924 0.75010 0.16040 0.21945 0.20835 1.17435 0.81403 0.74851 0.55562 0.91580 0.94265 0.76466 0.03152 0.21117 0.23979 1.17435 0.81403 0.74860 0.56286 0.92657 0.93038 0.76609 0.15339 0.10007 0.24519 1.17438 0.81395 0.75473 0.57367 0.93715 0.93934 0.73562 0.09077 0.14138 0.22219 1.17439 0.81406 0.76413 0.30986 0.86446 0.89772 0.80603 -0.18148 -0.18745 0.20439 1.17434 0.81409 0.74655 0.56105 0.93082 0.90115 0.79034 0.21307 0.09005 0.26628 1.17444 0.81411 0.75775 0.52512 0.91293 0.93983 0.74166 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0.25573 0.51617 0.25584 0.51025 0.26560 0.51033 0.26564 0.50773 0.26161 0.50493 0.25711 0.50477 0.22415 0.50533 0.25967 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 35 36 37 38 39 40 41 42 43 O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.246496 0.018555 -0.450620 0.249551 0.314457 0.248795 0.276065 -0.515257 -0.576701 -0.398104 -0.421524 -0.383187 0.533900 -0.487739 -0.225347 -0.269142 0.310786 -0.379498 -0.379432 0.429284 -0.374844 -0.372641 0.207725 -0.810128 -0.801114 0.357270 0.246771 0.246401 0.287397 0.220456 0.229100 0.232608 0.309697 0.247027 0.246967 0.228083 0.227990 0.224153 0.224026 0.230660 0.237962 0.271081 0.235008 0.00000 1.05382233e+00 -1.64434977e+00 6.09511989e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6785 -4.1795 0.0155 4.9642 -92.5710 -144.1180 -145.1269 -6.4250 0.0793 -0.0222 34.7010 -16.8460 -17.8549 -6.4250 0.0793 -0.0222 215.9107 -93.0637 0.0259 -11.6162 26.1996 0.3437 -13.0994 30.7502 -0.1505 0.3928 -8290.4298 -4161.8394 -399.1501 222.6803 2.5844 158.4334 0.5894 1.5890 2.1522 -2306.0444 -1799.1763 -843.6195 1.3249 1.5640 13.3104 0 -1032.5242757 4.597E-9 7.004E-5 25.7993247,-12.5246175,-13.2747072,-4.7768183,0.058947,-0.0164915 C01 [X(C22H18N2O1)] 1.0538223 -1.6443498 0.0060951 @ 0.000116968 0.000079155 0.000200560 0.000165720 0.000164930 -0.000094749 0.000050364 -0.000037672 0.000080625 0.000006466 -0.000052310 0.000003849 -0.000092860 0.000108226 -0.000026279 0.000015011 0.000055058 0.000002169 -0.000040397 -0.000058982 -0.000003827 -0.000017940 -0.000161738 0.000089986 0.000008000 -0.000020781 0.000002240 -0.000053958 -0.000038607 -0.000002187 -0.000007227 -0.000033335 -0.000000766 0.000122019 0.000145645 -0.000012580 0.000002705 -0.000106680 0.000022940 0.000045416 0.000078127 -0.000000458 0.000028691 -0.000093409 0.000000040 -0.000043331 0.000009237 -0.000001611 -0.000197521 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308.24819999999977 AuxInfo=1/0/N:24,25,15,16,11,12,21,22,18,19,14,10,9,20,23,17,13,6,4,7,5,8,3,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.1/rA:43O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s2s5s7;s5;s4;s6;s7;s3s9;s10s13;s11;s12s15;s2;s17;s17;;s18s20;s19s20;s1s3;s20;s23;s9;s10;s11;s12;s14;s15;s16;s3;s18;s19;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000227153 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C22H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.24819999999977 0 1 AuxInfo=1/0/N:24,25,15,16,11,12,21,22,18,19,14,10,9,20,23,17,13,6,4,7,5,8,3,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.1/rA:43O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s2s5s7;s5;s4;s6;s7;s3s9;s10s13;s11;s12s15;s2;s17;s17;;s18s20;s19s20;s1s3;s20;s23;s9;s10;s11;s12;s14;s15;s16;s3;s18;s19;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20882.inp" -scrdir="/scratch/" chk=000227153-Freq.chk nprocshared=4 mem=3GB #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 000227153 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000470 0.000077 0.056838 0.014208 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.787522e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1916.8877880065 286 672 286 86 86 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 43 43 43 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 0 0 0 0 0 0 0 0 0 308.24819999999977 AuxInfo=1/0/N:24,25,15,16,11,12,21,22,18,19,14,10,9,20,23,17,13,6,4,7,5,8,3,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.1/rA:43O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s2s5s7;s5;s4;s6;s7;s3s9;s10s13;s11;s12s15;s2;s17;s17;;s18s20;s19s20;s1s3;s20;s23;s9;s10;s11;s12;s14;s15;s16;s3;s18;s19;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.948052 0.000000 2.349350 5.502743 0.000000 5.367343 3.616978 4.251859 0.000000 4.278524 2.457965 3.748055 1.425315 0.000000 6.615061 3.666124 5.708641 1.478792 2.357468 0.000000 6.517779 2.571346 6.126894 2.366734 2.391683 1.433171 0.000000 5.136542 1.306373 5.103432 2.379469 1.498116 2.381398 1.505255 0.000000 2.917349 3.065741 2.503163 2.480450 1.401298 3.700972 3.765480 2.610423 0.000000 5.417031 4.866661 3.740047 1.407262 2.446988 2.636377 3.751180 3.709859 2.875638 0.000000 7.949129 4.959133 6.837396 2.623886 3.737242 1.406893 2.465550 3.719590 5.033373 3.339105 0.000000 7.786198 3.308172 7.526057 3.703899 3.780979 2.469252 1.408167 2.651987 5.128109 5.039114 2.865624 0.000000 2.996110 4.473980 1.423231 2.831103 2.417137 4.285422 4.754683 3.858447 1.425219 2.473971 5.429551 6.161179 0.000000 4.396464 5.195416 2.427650 2.426091 2.788759 3.862793 4.736207 4.270119 2.470352 1.411779 4.725866 6.111590 1.425626 0.000000 9.016156 5.365605 8.113725 3.861866 4.738052 2.430470 2.815024 4.298613 6.114044 4.733980 1.418205 2.462335 6.692482 6.100438 0.000000 8.947228 4.696982 8.411029 4.278332 4.756867 2.819801 2.431120 3.889873 6.154458 5.427958 2.464659 1.418500 7.000057 6.682387 1.415781 0.000000 6.163569 1.423070 6.908217 4.789700 3.799294 4.478960 3.123653 2.416417 4.488136 6.124224 5.580090 3.246844 5.896788 6.575537 5.635375 4.647075 0.000000 6.897017 2.468327 7.712377 5.586890 4.671882 5.176574 3.828617 3.329371 5.348330 6.913897 6.163065 3.704178 6.729236 7.391887 6.071776 4.989171 1.420762 0.000000 6.887868 2.467811 7.710324 5.594899 4.676085 5.188322 3.840576 3.335112 5.348153 6.921096 6.177044 3.719179 6.729818 7.395851 6.087617 5.005386 1.420783 2.447175 0.000000 8.736097 4.288930 9.732162 7.482218 6.633857 6.853003 5.420097 5.183510 7.348508 8.865494 7.644552 4.825647 8.762290 9.421224 7.219817 5.896426 2.868093 2.470427 2.470451 0.000000 8.148648 3.755279 9.086314 6.885454 6.027008 6.321892 4.924437 4.623802 6.724424 8.243558 7.165183 4.463855 8.118073 8.773911 6.841612 5.594454 2.453909 1.410775 2.816131 1.419108 0.000000 8.141024 3.754865 9.084551 6.891714 6.030110 6.331193 4.933421 4.627750 6.724218 8.249372 7.176830 4.475908 8.118474 8.777097 6.855242 5.608474 2.453841 2.816085 1.410687 1.419192 2.427412 0.000000 1.263576 5.693646 1.400875 5.288591 4.475334 6.675782 6.846900 5.612307 3.082095 5.008354 7.912176 8.198755 2.548671 3.777498 9.106190 9.232157 7.014646 7.777349 7.771838 9.712663 9.091816 9.087161 0.000000 10.172677 5.808425 11.240925 8.945831 8.142037 8.227651 6.803732 6.679689 8.867123 10.339149 8.904855 6.042664 10.281643 10.930634 8.322602 6.938000 4.387397 3.864454 3.864301 1.519499 2.560912 2.560756 11.183726 0.000000 2.456646 7.209854 2.452059 6.661583 5.961942 8.091167 8.346590 7.138217 4.583661 6.185177 9.269012 9.710593 3.839654 4.835432 10.514513 10.711145 8.510135 9.244193 9.238784 11.161116 10.539779 10.535111 1.529834 12.612809 0.000000 2.224275 2.878777 2.771331 3.472026 2.180948 4.535073 4.303958 2.913466 1.090983 3.966618 5.918017 5.562006 2.194419 3.463711 6.881739 6.735072 4.225610 5.061347 5.057261 6.996536 6.393639 6.390420 2.816556 8.495478 4.338549 0.000000 6.445732 5.795274 4.601819 2.188033 3.451763 2.972061 4.302960 4.567194 3.970567 1.095058 3.197192 5.439545 3.460724 2.174419 4.608652 5.551697 6.973573 7.723384 7.732311 9.621733 9.011293 9.018680 5.937487 11.060416 6.999998 5.061548 0.000000 8.287736 5.850072 6.889548 2.944827 4.273283 2.184621 3.465852 4.564662 5.423910 3.180788 1.095529 3.961110 5.541037 4.586712 2.184863 3.455244 6.588322 7.186530 7.200154 8.731653 8.229297 8.240822 8.084501 9.999952 9.341532 6.407194 2.686369 0.000000 8.004429 3.178791 8.051511 4.548072 4.334927 3.465499 2.182335 2.966220 5.572487 5.932249 3.958597 1.092986 6.751997 6.889383 3.452506 2.184954 2.654038 2.969848 2.984682 3.770933 3.505594 3.517758 8.567756 4.952512 10.096310 5.811466 6.429135 5.054063 0.000000 4.888434 6.284196 2.624885 3.420787 3.886710 4.788886 5.772584 5.366875 3.459579 2.172280 5.476175 7.124678 2.183806 1.098001 6.885509 7.595636 7.670272 8.474413 8.478286 10.518520 9.861434 9.864609 4.021914 12.028423 4.768768 4.365900 2.494075 5.148099 7.941890 0.000000 10.039236 6.457202 9.015297 4.784675 5.770564 3.424720 3.910848 5.392938 7.125661 5.481908 2.179366 3.449824 7.604385 6.883945 1.095893 2.175815 6.674784 7.051359 7.067797 8.070259 7.730327 7.744873 10.068495 9.072659 11.442477 7.932932 5.167960 2.510960 4.350667 7.572600 0.000000 9.927678 5.459134 9.481999 5.372120 5.796020 3.914948 3.425039 4.812514 7.184861 6.517517 3.452149 2.179144 8.076423 7.777594 2.177463 1.095214 5.157768 5.345512 5.362126 5.872492 5.689920 5.705060 10.266856 6.709472 11.757809 7.705559 6.603174 4.352812 2.512733 8.687024 2.498637 0.000000 3.221412 6.434579 1.023089 4.737562 4.493551 6.216354 6.813469 5.924019 3.382467 3.937389 7.214240 8.221599 2.076442 2.527196 8.556605 8.995801 7.851161 8.650944 8.649952 10.694052 10.036754 10.035858 2.063686 12.207712 2.503991 3.774848 4.611565 7.113682 8.828438 2.272021 9.386304 10.083090 0.000000 6.664170 2.691340 7.395981 5.405407 4.523426 5.100367 3.906038 3.371754 5.136216 6.652918 6.096313 3.957961 6.441601 7.086067 6.115956 5.176507 2.176543 1.095024 3.437688 3.461655 2.182466 3.910970 7.485056 4.742401 8.922506 4.888413 7.455790 7.055353 3.438261 8.135166 7.088904 5.613804 8.304304 0.000000 6.647222 2.690383 7.392054 5.420006 4.531022 5.121456 3.926769 3.381713 5.135765 6.666103 6.121343 3.982844 6.442560 7.093300 6.143840 5.204229 2.176487 3.437630 1.095009 3.461713 3.910998 2.182443 7.474759 4.742230 8.912424 4.880766 7.472119 7.079930 3.460994 8.142220 7.117909 5.641890 8.302347 4.339060 0.000000 8.824413 4.631733 9.780170 7.608723 6.793672 7.021486 5.676056 5.441250 7.473109 8.941422 7.794489 5.158219 8.835224 9.476404 7.411107 6.169599 3.441452 2.166813 3.913257 2.178487 1.097210 3.425889 9.767288 2.766678 11.186313 7.140592 9.681651 8.841644 4.233776 10.547389 8.241192 6.176716 10.719209 2.500584 5.008055 0.000000 8.811871 4.631173 9.777289 7.618887 6.798632 7.036485 5.690016 5.447284 7.472821 8.951043 7.813649 5.176878 8.835929 9.481720 7.433609 6.192327 3.441398 3.913227 2.166726 2.178571 3.425887 1.097226 9.759590 2.766381 11.178497 7.135484 9.693978 8.860841 4.251790 10.552740 8.265586 6.201638 10.717757 5.008046 2.500572 4.339115 0.000000 10.455994 6.296496 11.632911 9.517118 8.660528 8.854688 7.433696 7.228971 9.313106 10.896037 9.566410 6.726726 10.729411 11.433543 9.013654 7.641668 4.907089 4.617910 4.120516 2.181583 3.429965 2.730223 11.504957 1.104587 12.901352 8.880850 11.643868 10.656310 5.651257 12.526616 9.770070 7.424246 12.611645 5.567429 4.825982 3.755313 2.529197 0.000000 10.465861 6.296819 11.636015 9.509679 8.657171 8.843297 7.423238 7.224625 9.313886 10.889009 9.551274 6.712135 10.729548 11.430012 8.995302 7.623048 4.906985 4.117619 4.620418 2.181499 2.725777 3.433460 11.511947 1.104523 12.909263 8.885283 11.634572 10.641028 5.637001 12.523073 9.749637 7.402874 12.613763 4.821630 5.571231 2.520776 3.761065 1.785808 0.000000 10.902912 6.299091 11.796766 9.149840 8.497318 8.273133 6.888491 7.003882 9.358130 10.556511 8.785156 5.934611 10.747501 11.272492 8.042396 6.629771 4.888761 4.368497 4.362370 2.182375 3.101653 3.093042 11.851821 1.107933 13.316144 9.098814 11.190555 9.876307 4.851122 12.367730 8.687824 6.236984 12.733422 5.208429 5.199389 3.215922 3.201020 1.780609 1.780780 0.000000 3.169501 7.728485 2.772550 6.928942 6.345892 8.373044 8.719302 7.578518 5.016564 6.337578 9.490957 10.094450 4.141370 4.968719 10.769013 11.038330 9.047405 9.670438 9.894830 11.724477 10.994006 11.190335 2.188457 13.183354 1.105983 4.882130 7.073450 9.493004 10.528590 4.764901 11.661762 12.095911 2.583627 9.234643 9.646781 11.567760 11.899568 13.543558 13.429468 13.865146 0.000000 2.564252 7.510123 3.369394 7.436461 6.584742 8.819062 8.927896 7.620397 5.183650 7.097833 10.059874 10.249228 4.672215 5.794529 11.249416 11.335098 8.721272 9.416799 9.399838 11.234731 10.645913 10.631109 2.148137 12.638854 1.099163 4.723168 7.968780 10.212840 10.534054 5.817946 12.216103 12.352910 3.572576 9.124350 9.093141 11.272807 11.247852 12.871403 12.887001 13.411834 1.791486 0.000000 3.193517 7.742696 2.745515 6.909954 6.339622 8.357280 8.714714 7.581369 5.013253 6.305601 9.469368 10.092341 4.119872 4.932280 10.751777 11.029717 9.066535 9.915353 9.692584 11.751024 11.214514 11.019668 2.191491 13.212337 1.105922 4.893076 7.034721 9.463979 10.533201 4.715275 11.641046 12.089147 2.532302 9.664919 9.255436 11.924099 11.594878 13.458062 13.580530 13.887973 1.791223 1.792481 0.000000 C22H18N2O 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 0 0 0 0 0 0 0 0 0 308.24819999999977 AuxInfo=1/0/N:24,25,15,16,11,12,21,22,18,19,14,10,9,20,23,17,13,6,4,7,5,8,3,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.1/rA:43O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s2s5s7;s5;s4;s6;s7;s3s9;s10s13;s11;s12s15;s2;s17;s17;;s18s20;s19s20;s1s3;s20;s23;s9;s10;s11;s12;s14;s15;s16;s3;s18;s19;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3024029 0.1273985 0.0927103 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= 17391 NPrTT= 89832 LenC2= 14226 LenP2D= 44218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.34D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 271 271 272 272 272 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1032.12327860396 -1032.24717095246 -0.123892348504 -1032.32754272970 -0.080371777236 -1029.81992429261 2.507618437091 -1032.15278253786 -2.332858245250 -1032.46039872869 -0.307616190834 -1032.51284411195 -0.052445383258 -1032.52193767811 -0.009093566162 -1032.52363790988 -0.001700231762 -1032.52423278467 -0.000594874798 -1032.52424941371 -0.000016629037 -1032.52423972440 0.000009689312 -1032.52424923083 -0.000009506430 -1032.52424432495 0.000004905875 -1032.52425121680 -0.000006891843 -1032.52425141150 -0.000000194708 -1032.52425142395 -0.000000012449 -1032.52425142440 -0.000000000447 -1032.52425142450 -0.000000000096 -1032.52425142452 -0.000000000027 -1032.52425142 20 1.027295769356e+03 -6.234902701167e+03 2.258194892379e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267928 IEndB= 267928 NGot= 402653184 MDV= 402483979 LenX= 402483979 LenY= 402401742 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652464 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 9.93D+02 1.65D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 3.26D+02 4.54D+00. 129 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 1.59D+00 9.05D-02. 129 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 1.29D-03 2.33D-03. 101 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 2.17D-07 3.61D-05. 19 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 2.59D-11 3.88D-07. 2 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 9.24D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 638 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 416.511 6.741 302.379 -0.101 0.194 144.851 734.842 -0.046 622.145 -0.116 0.741 273.570 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6753S Mon Jan 8 06:21:06 2018 -18.74275 -14.04949 -14.00428 -10.01349 -9.96356 -9.96164 -9.93402 -9.92206 -9.92119 -9.91859 -9.91746 -9.91723 -9.91634 -9.91462 -9.91378 -9.91278 -9.91140 -9.90991 -9.90634 -9.90458 -9.89688 -9.89685 -9.89642 -9.89641 -9.88605 -0.95670 -0.87032 -0.86159 -0.80861 -0.77448 -0.76516 -0.73163 -0.70313 -0.68672 -0.68306 -0.68092 -0.66660 -0.64995 -0.62608 -0.60130 -0.58270 -0.55338 -0.54299 -0.54275 -0.53620 -0.51682 -0.50548 -0.47843 -0.47573 -0.45165 -0.43503 -0.42153 -0.41395 -0.41275 -0.41257 -0.40481 -0.39843 -0.39436 -0.38891 -0.37967 -0.37553 -0.37510 -0.36648 -0.36508 -0.36471 -0.35320 -0.35004 -0.34393 -0.33681 -0.33062 -0.31853 -0.31716 -0.30890 -0.30729 -0.30495 -0.29814 -0.28921 -0.27785 -0.24245 -0.23900 -0.23345 -0.22466 -0.21756 -0.20805 -0.18960 -0.17563 -0.10429 -0.06756 -0.03835 -0.03459 -0.02851 -0.02032 0.00411 0.02147 0.03922 0.08407 0.08991 0.09526 0.10047 0.10126 0.10934 0.11092 0.11569 0.12170 0.12594 0.12985 0.13764 0.13826 0.14139 0.15214 0.15741 0.15959 0.16279 0.17057 0.17213 0.17411 0.17710 0.17805 0.18124 0.19110 0.20210 0.20549 0.20607 0.21526 0.21850 0.22729 0.23779 0.24592 0.24957 0.25399 0.25465 0.25706 0.26625 0.26738 0.27007 0.27381 0.27829 0.28262 0.28564 0.30154 0.30303 0.30657 0.30722 0.31981 0.32182 0.32325 0.33048 0.33287 0.33741 0.34067 0.34934 0.35321 0.35682 0.36237 0.36257 0.36945 0.36957 0.37025 0.37846 0.38368 0.38796 0.38944 0.39231 0.40013 0.40375 0.40513 0.41122 0.41405 0.41990 0.42289 0.42636 0.43366 0.43736 0.43821 0.44520 0.45661 0.46753 0.46874 0.49369 0.49666 0.50443 0.50922 0.50986 0.51098 0.51945 0.52946 0.53141 0.53702 0.56523 0.57350 0.57548 0.58181 0.60090 0.60246 0.61429 0.62104 0.62904 0.63639 0.64540 0.64970 0.65479 0.66280 0.66841 0.68414 0.70255 0.72069 0.73583 0.75110 0.76806 0.77041 0.77922 0.78045 0.80350 0.81905 0.83024 0.84276 0.87411 0.87722 0.89630 0.91449 0.92391 0.93125 0.94927 0.95791 0.96509 0.97280 0.98279 0.98373 0.98585 1.00589 1.02251 1.03567 1.04452 1.05077 1.05133 1.07855 1.08761 1.08834 1.13064 1.13816 1.15057 1.16391 1.16719 1.17784 1.19115 1.21112 1.21820 1.22626 1.24704 1.26109 1.28133 1.29430 1.33243 1.34924 1.39236 1.41518 1.44915 1.47878 1.49091 1.55232 1.68111 22.25752 22.36419 22.40625 22.44786 22.52865 22.54825 22.57513 22.58548 22.59367 22.60517 22.61560 22.62600 22.64614 22.66529 22.68582 22.70333 22.72380 22.72942 22.74943 22.78864 22.79776 22.81977 31.48794 31.58319 41.53954 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 35 36 37 38 39 40 41 42 43 O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.246501 0.018411 -0.450604 0.249577 0.314389 0.248624 0.275903 -0.514847 -0.576610 -0.398072 -0.421498 -0.383128 0.533861 -0.487758 -0.225352 -0.269142 0.311033 -0.379596 -0.379527 0.429287 -0.374873 -0.372669 0.207713 -0.810109 -0.801102 0.357269 0.246776 0.246395 0.287338 0.220462 0.229105 0.232603 0.309698 0.247029 0.246968 0.228092 0.228002 0.224146 0.224018 0.230650 0.237959 0.271077 0.235004 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 22 23 24 25 O N N C C C C C C C C C C C C C C C C C C C C C C -0.246501 0.018411 -0.140906 0.249577 0.314389 0.248624 0.275903 -0.514847 -0.219340 -0.151295 -0.175103 -0.095790 0.533861 -0.267297 0.003753 -0.036539 0.311033 -0.132567 -0.132559 0.429287 -0.146781 -0.144667 0.207713 -0.131296 -0.057062 0.00000 -1.11253983e+00 1.60536813e+00 4.60095692e-03 4.16510922e+02 6.74094078e+00 3.02379244e+02 -1.00728984e-01 1.93902482e-01 1.44850725e+02 -77.3478 -58.7304 -34.5981 -4.8845 -3.8880 -0.0006 0.0001 0.0006 3.1497 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -77.3445 -58.6518 -34.5939 33.2534 36.2607 39.2222 57.8047 84.1120 102.2448 124.7786 135.6607 147.9828 169.6139 214.6478 229.1116 281.0877 308.6808 314.9838 348.5599 348.6425 394.6590 398.7011 426.6334 436.1326 446.9540 463.2251 509.8611 512.5593 526.1550 546.7676 563.9183 571.4334 604.7238 637.5494 640.4504 641.0261 657.5610 681.0193 697.4966 717.1767 736.2316 757.6546 762.6402 797.8211 811.0843 825.1729 827.3794 832.8673 841.7105 856.5172 898.9120 928.2488 938.0008 949.4650 959.3809 961.9500 962.8759 974.3297 984.2014 987.9631 993.7819 1003.9951 1006.7687 1029.8409 1036.1641 1044.6246 1075.9463 1116.7751 1117.0678 1143.4266 1169.7284 1183.6840 1188.4531 1208.6679 1221.2308 1224.5177 1236.8111 1275.2224 1280.8659 1297.6767 1307.8464 1347.8655 1367.7165 1373.8916 1387.9661 1396.9535 1408.4577 1440.8531 1446.0010 1452.9838 1465.2981 1467.7981 1470.6105 1472.7860 1486.9321 1492.2965 1513.5974 1565.9581 1592.9031 1601.1024 1610.6483 1618.0122 1627.0989 1636.9325 1654.8905 2970.9416 2986.9366 3051.0296 3072.0617 3081.5922 3111.8278 3118.0556 3120.3170 3126.6290 3136.8803 3141.1675 3147.0162 3151.0348 3155.5824 3157.3573 3174.4355 3195.7277 3521.5754 1.0434 1.0209 3.8076 4.7319 6.4889 4.3893 4.4614 5.3576 4.2022 4.9244 4.2619 4.0474 6.3804 5.2932 4.8116 4.0944 4.7837 2.9343 5.1733 4.7806 2.9868 3.6377 4.8115 3.6071 4.7823 3.5459 4.2107 4.3384 4.7879 4.6419 4.9810 3.0962 3.1987 3.2737 1.4959 6.1122 5.9134 3.7063 5.4223 3.2210 5.4629 1.3919 4.8006 2.6521 3.3342 2.1343 2.6221 1.2697 1.9241 5.7450 1.6107 6.4571 1.3232 1.4368 1.3784 2.4957 1.4045 1.4829 1.4060 3.0413 1.3474 2.7779 2.8467 1.6637 1.9890 1.5354 3.2263 1.9549 1.2879 1.6392 1.3000 1.1840 1.7411 2.2480 2.7976 2.3474 2.8674 2.0306 1.6907 1.3165 2.0790 4.5850 5.3738 1.2806 3.9848 1.2240 3.5648 1.8627 1.9907 1.6311 4.2860 1.0473 1.0954 1.0540 3.1872 3.2463 1.9793 5.9131 6.7914 6.8375 7.1818 6.3752 7.3551 5.1723 11.9236 1.0391 1.0383 1.0944 1.0984 1.0996 1.0886 1.0887 1.0885 1.0861 1.0978 1.0912 1.0953 1.0948 1.0961 1.0958 1.0978 1.0936 1.0763 0.0037 0.0021 0.0027 0.0031 0.0050 0.0040 0.0088 0.0223 0.0259 0.0452 0.0462 0.0522 0.1081 0.1437 0.1488 0.1906 0.2686 0.1715 0.3703 0.3424 0.2741 0.3407 0.5160 0.4042 0.5629 0.4483 0.6449 0.6715 0.7810 0.8176 0.9333 0.5957 0.6892 0.7840 0.3615 1.4798 1.5065 1.0128 1.5542 0.9761 1.7446 0.4708 1.6451 0.9946 1.2923 0.8562 1.0576 0.5189 0.8032 2.4832 0.7668 3.2780 0.6859 0.7631 0.7475 1.3606 0.7672 0.8294 0.8025 1.7490 0.7840 1.6498 1.7000 1.0396 1.2581 0.9872 2.2006 1.4365 0.9469 1.2627 1.0480 0.9774 1.4489 1.9349 2.4582 2.0738 2.5843 1.9455 1.6343 1.3061 2.0952 4.9078 5.9227 1.4242 4.5229 1.4073 4.1665 2.2784 2.4524 2.0288 5.4220 1.3294 1.3958 1.3470 4.1518 4.2594 2.6716 8.5434 10.1528 10.3273 10.9770 9.8335 11.4727 8.1657 19.2396 5.4036 5.4579 6.0026 6.1074 6.1521 6.2109 6.2361 6.2441 6.2554 6.3648 6.3436 6.3912 6.4047 6.4309 6.4361 6.5181 6.5806 7.8641 0.0124 0.4584 0.4083 0.7888 2.8169 3.3427 7.0941 0.9262 0.2880 0.2024 1.8977 0.0744 5.0834 0.3771 0.0085 1.2168 1.6843 0.0284 2.4470 1.4721 0.0090 1.6461 0.9814 0.5052 16.8793 8.4924 5.1380 7.4961 7.7036 3.8001 11.9913 3.5170 11.7681 18.0673 36.6501 9.5389 6.1468 1.1245 1.7565 5.5439 1.4847 82.7737 4.4052 16.1185 12.3236 31.8102 19.8805 0.3882 27.3803 31.6221 0.0995 4.5993 0.2889 0.5339 0.0062 39.7843 0.1630 24.8639 0.2016 16.9116 0.0070 4.3420 6.4845 7.6032 3.7668 14.9511 5.0576 18.1336 15.8051 26.2859 13.3790 0.1784 15.2164 14.6039 2.9987 21.2565 139.4947 10.2194 24.9830 0.0624 26.8560 1.5839 77.5026 83.3701 74.9031 5.9484 0.0454 34.4752 104.2321 17.2996 185.0086 19.6705 11.0409 8.9526 152.6584 201.2419 173.2581 3.0407 5.1851 41.1128 72.8348 25.3972 16.6707 77.2997 219.3714 57.8113 10.5602 25.6102 15.4670 18.9685 26.4401 14.6416 28.0571 3.2069 6.5608 6.7843 21.3049 19.9307 0.0182 30.1724 16.1806 9.8340 12.9067 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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