Gaussian 09 GINC-KIMIK2026 CBGUSER 000220332 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 326.24689999999975 0 1 AuxInfo=1/0/N:17,20,26,12,13,18,19,24,25,9,10,14,15,22,23,7,8,21,16,11,2,3,6,4,5,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,25.2,26.1/rA:43O1NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s2;s3;s7;s7;s1s2;s9;s10;s8;s8;s4s5s11;s12s13;s14;s15;s18s19;s6;s21;s21;s22;s23;s24s25;s2;s9;s10;s12;s13;s14;s15;s17;s3;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29905.inp" -scrdir="/scratch/" chk=000220332.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000220332 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 14 14 14 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 15.9949146 14.0030740 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 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 0 2 2 2 2 2 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 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 1 2 2 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 11 7 11 27 4 8 35 16 6 16 21 9 10 14 15 12 28 13 29 16 17 30 17 31 18 32 19 33 34 20 36 20 37 38 22 23 24 39 25 40 26 41 26 42 43 1.209 1.4323 1.405 1.0233 1.3326 1.4376 1.0285 1.3154 1.2543 1.4388 1.4411 1.4114 1.4055 1.4093 1.4057 1.3949 1.0863 1.3955 1.095 1.5241 1.3987 1.0896 1.3986 1.0903 1.3959 1.0871 1.3956 1.0916 1.0868 1.3986 1.0903 1.3991 1.0907 1.088 1.4072 1.4093 1.3959 1.0901 1.3954 1.0919 1.3992 1.0895 1.3996 1.0898 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 4 4 8 3 6 5 2 2 9 3 3 14 7 7 12 7 7 13 1 1 2 9 9 17 10 10 17 8 8 18 8 8 19 4 4 5 12 12 13 14 14 20 15 15 20 18 18 19 6 6 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 2 2 2 3 3 3 4 5 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 25 25 25 26 26 26 11 27 27 8 35 35 16 16 21 9 10 10 14 15 15 12 28 28 13 29 29 2 16 16 17 30 30 17 31 31 18 32 32 19 33 33 5 11 11 13 34 34 20 36 36 20 37 37 19 38 38 22 23 23 24 39 39 25 40 40 26 41 41 26 42 42 25 43 43 125.871 115.9654 118.1522 118.782 122.6915 118.3509 122.9727 117.0549 118.3314 117.2271 122.3759 120.3968 116.6427 122.4394 120.9161 119.2993 120.8903 119.8103 119.2465 120.5158 120.2377 124.8922 122.9021 112.2051 120.6034 119.5242 119.8723 120.7729 119.3277 119.8995 118.9519 121.1895 119.8586 118.9951 120.5072 120.4972 123.2061 115.2638 121.3458 119.681 120.151 120.168 120.6116 119.4796 119.9088 120.6543 119.4396 119.9061 119.8708 120.0719 120.0573 125.173 114.3163 120.4757 119.4219 120.1203 120.4561 119.3339 119.8762 120.7895 120.2572 119.7967 119.946 120.3079 119.744 119.9475 120.201 119.922 119.8766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 27 27 7 7 27 27 8 35 4 4 35 35 3 3 16 6 6 5 5 2 2 10 10 2 2 9 9 3 3 15 15 3 3 14 14 7 7 28 28 7 7 29 29 1 1 2 2 9 9 30 30 10 10 31 31 8 8 32 32 8 8 33 33 14 14 36 36 15 15 37 37 6 6 23 23 6 6 22 22 21 21 39 39 21 21 40 40 22 22 41 41 23 23 42 42 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 7 7 7 7 11 11 11 11 4 4 8 8 8 8 16 16 6 16 16 21 21 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 9 10 9 10 1 16 1 16 16 16 14 15 14 15 5 11 21 4 11 22 23 12 28 12 28 13 29 13 29 18 32 18 32 19 33 19 33 17 30 17 30 17 31 17 31 4 5 4 5 13 34 13 34 12 34 12 34 20 36 20 36 20 37 20 37 19 38 19 38 18 38 18 38 24 39 24 39 25 40 25 40 26 41 26 41 26 42 26 42 25 43 25 43 24 43 24 43 179.8121 -0.3136 1.0684 -179.0574 1.0539 -178.6686 179.7729 0.0504 179.5808 4.4817 -179.6503 0.8241 -4.3365 176.138 -2.261 -177.3792 179.4081 171.5518 -13.6183 -16.5841 165.5712 179.8319 -0.141 -0.045 179.9821 -179.8326 0.2271 0.0378 -179.9025 -179.4154 0.5919 0.1179 -179.8748 179.3969 -0.8756 -0.1088 179.6187 0.021 -179.9754 179.9942 -0.0022 -0.0066 179.9976 179.9339 -0.0619 93.1941 -82.0234 -87.077 97.7054 0.0098 -179.9913 -179.9938 0.0051 -0.0171 179.9839 179.9786 -0.0203 -0.0318 -179.9954 179.961 -0.0026 0.0136 179.9273 -179.7139 0.1998 -0.0616 -179.9674 179.9019 -0.004 0.071 179.9769 -179.8424 0.0635 -178.0392 1.4954 -0.3181 179.2165 178.5164 -1.2701 0.5605 -179.226 -0.0932 179.7926 -179.6262 0.2595 -0.3932 179.8792 179.3913 -0.3363 0.2599 -179.96 -179.6257 0.1544 -0.0131 -179.7933 179.714 -0.0663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 258 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= 18145 NPrTT= 94125 LenC2= 14232 LenP2D= 43142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 8.24D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00394 0.00906 0.01188 0.01264 0.01379 0.01451 0.01562 0.01740 0.01760 0.01786 0.01817 0.01988 0.02000 0.02003 0.02018 0.02051 0.02054 0.02059 0.02072 0.02080 0.02090 0.02098 0.02100 0.02104 0.02106 0.02108 0.02110 0.02113 0.02116 0.02119 0.02125 0.02126 0.02128 0.02130 0.02133 0.02137 0.02474 0.03169 0.03748 0.05937 0.14888 0.15386 0.15817 0.15990 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16012 0.16014 0.16082 0.20962 0.21343 0.21595 0.22000 0.22002 0.22006 0.22017 0.22038 0.22111 0.23317 0.23488 0.23626 0.23938 0.24870 0.25047 0.25186 0.25286 0.25531 0.28257 0.30598 0.33012 0.34044 0.34577 0.34637 0.34735 0.34773 0.34789 0.34799 0.34843 0.34860 0.34871 0.34888 0.35029 0.35108 0.35174 0.35191 0.35237 0.36283 0.39034 0.40680 0.40966 0.41079 0.41272 0.41572 0.41673 0.41859 0.42442 0.43130 0.43800 0.44590 0.44722 0.44793 0.45148 0.45264 0.45484 0.45801 0.45894 0.45961 0.46344 0.46351 0.48599 0.51585 0.56421 0.60603 0.70398 0.95665 RFO step: Lambda=-8.34179940D-08. 1 2 0.00100215 0.00000047 0.00000020 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 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 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 2.39265 2.67949 2.63412 1.94103 2.55383 2.66584 1.95382 2.54978 2.48829 2.64107 2.69951 2.68917 2.68759 2.68517 2.68293 2.66208 2.07469 2.66718 2.06254 2.86215 2.67394 2.07067 2.67174 2.07109 2.66335 2.07321 2.66259 2.06508 2.06959 2.67387 2.06989 2.67602 2.07042 2.06886 2.69527 2.68743 2.65796 2.06832 2.66334 2.06867 2.68246 2.07084 2.67498 2.06934 2.07054 2.24641 2.04756 1.98691 2.13188 2.04297 2.10489 2.04908 2.05425 1.99638 2.04639 2.15030 2.08647 2.06059 2.12530 2.09729 2.10108 2.08946 2.09264 2.08225 2.08300 2.11794 2.18343 2.14160 1.95802 2.09953 2.08592 2.09774 2.11713 2.07470 2.09136 2.09030 2.09455 2.09833 2.08295 2.08369 2.11650 2.05873 2.03448 2.18589 2.07991 2.10043 2.10284 2.10202 2.08481 2.09635 2.10975 2.08176 2.09165 2.08402 2.09918 2.09998 2.19062 1.99849 2.09375 2.08627 2.07859 2.11817 2.09576 2.05898 2.12844 2.10164 2.09305 2.08845 2.09306 2.09397 2.09613 2.09571 2.09239 2.09503 -3.10391 0.04474 -0.04028 3.10837 -0.02016 3.10400 -3.08603 0.03813 3.08570 0.03272 3.09996 -0.03790 -0.13332 3.01200 -0.10999 3.12348 3.03712 2.79538 -0.44685 -0.18388 2.98572 -3.13536 0.00404 -0.00055 3.13884 3.13492 -0.00752 0.00054 3.14129 -3.13384 0.00384 0.00409 -3.14142 3.12945 -0.02155 -0.00834 3.12385 0.00009 3.14119 -3.13930 0.00180 -0.00007 3.14155 -3.14080 0.00082 2.84401 -0.19819 -0.28063 2.96035 0.00038 3.14131 -3.14072 0.00021 -0.00039 -3.14132 3.14117 0.00025 0.00221 -3.14156 -3.13546 0.00396 0.00639 3.14122 -3.12561 0.00921 -0.00417 3.14084 3.13961 0.00143 -0.00018 3.13800 -3.13497 0.00321 -3.12784 -0.00525 -0.01566 3.10693 3.13681 -0.00197 0.02153 -3.11725 0.00087 3.13289 -3.12128 0.01074 -0.01247 3.13761 3.12619 -0.00691 0.00819 3.13776 -3.12386 0.00571 -0.00235 -3.13191 3.13073 0.00118 0.00000 0.00004 0.00000 -0.00001 0.00004 0.00000 -0.00003 -0.00004 -0.00007 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00007 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00006 -0.00008 0.00008 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00006 -0.00004 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 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 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0.00003 -0.00004 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00001 0.00002 0.00003 0.00004 0.00004 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00004 -0.00002 -0.00003 -0.00003 0.00013 -0.00004 -0.00003 0.00018 0.00002 -0.00009 -0.00006 -0.00011 0.00005 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00005 -0.00001 0.00001 -0.00002 0.00014 -0.00001 0.00001 0.00003 0.00000 0.00003 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00009 0.00009 -0.00009 0.00002 0.00006 -0.00001 -0.00012 0.00016 -0.00006 0.00000 0.00006 -0.00002 0.00001 0.00000 -0.00004 0.00006 -0.00002 -0.00001 -0.00004 0.00005 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00013 0.00006 -0.00017 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00003 -0.00007 0.00004 0.00001 0.00006 -0.00006 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00032 0.00026 0.00000 -0.00006 -0.00018 0.00020 0.00014 0.00052 -0.00024 -0.00013 -0.00013 -0.00015 -0.00025 -0.00026 -0.00013 -0.00031 0.00005 -0.00024 -0.00003 0.00041 0.00025 -0.00013 -0.00011 -0.00007 -0.00005 0.00015 0.00033 0.00009 0.00027 0.00000 0.00002 0.00002 0.00004 -0.00002 -0.00004 -0.00003 -0.00005 0.00002 0.00006 0.00000 0.00004 -0.00006 0.00002 -0.00024 -0.00016 0.00073 0.00052 0.00036 0.00015 0.00001 -0.00006 -0.00002 -0.00009 0.00001 0.00008 -0.00007 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00004 0.00003 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00011 -0.00008 0.00006 0.00009 0.00004 0.00008 -0.00011 -0.00008 0.00002 0.00001 -0.00001 -0.00002 0.00009 0.00003 0.00005 -0.00001 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 0.00005 0.00004 -0.00003 0.00007 0.00000 -0.00002 0.00006 0.00002 -0.00006 -0.00006 -0.00011 0.00001 0.00006 0.00000 -0.00001 0.00001 -0.00002 0.00004 0.00001 0.00002 -0.00001 0.00019 0.00001 0.00001 0.00003 0.00000 0.00003 0.00001 0.00003 0.00000 0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00004 -0.00002 0.00000 0.00004 -0.00013 -0.00016 0.00021 -0.00004 0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00003 -0.00003 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00016 -0.00009 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00004 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00029 0.00026 0.00002 0.00000 -0.00004 0.00037 0.00022 0.00064 -0.00019 -0.00036 -0.00023 -0.00025 -0.00006 -0.00008 -0.00017 -0.00080 0.00020 -0.00052 0.00019 0.00020 0.00003 -0.00007 -0.00008 -0.00004 -0.00006 0.00009 0.00022 0.00007 0.00020 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00004 -0.00002 0.00003 0.00000 0.00005 -0.00003 0.00000 -0.00016 -0.00013 0.00099 0.00031 0.00059 -0.00010 0.00006 -0.00001 0.00001 -0.00006 -0.00003 0.00004 -0.00006 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00012 -0.00011 0.00006 0.00007 0.00002 0.00009 -0.00014 -0.00008 0.00003 0.00003 0.00002 0.00001 0.00013 0.00006 0.00006 -0.00001 -0.00004 -0.00002 -0.00004 -0.00001 -0.00003 -0.00006 0.00003 0.00001 2.39262 2.67957 2.63413 1.94101 2.55390 2.66586 1.95377 2.54972 2.48819 2.64107 2.69957 2.68917 2.68758 2.68518 2.68292 2.66213 2.07470 2.66720 2.06253 2.86234 2.67394 2.07069 2.67178 2.07109 2.66338 2.07323 2.66262 2.06508 2.06960 2.67389 2.06990 2.67605 2.07043 2.06887 2.69528 2.68744 2.65797 2.06833 2.66337 2.06867 2.68249 2.07085 2.67499 2.06936 2.07054 2.24639 2.04752 1.98695 2.13186 2.04297 2.10493 2.04895 2.05409 1.99660 2.04635 2.15031 2.08650 2.06057 2.12531 2.09730 2.10106 2.08950 2.09263 2.08224 2.08298 2.11797 2.18340 2.14162 1.95803 2.09953 2.08592 2.09773 2.11711 2.07472 2.09135 2.09030 2.09457 2.09831 2.08295 2.08370 2.11649 2.05870 2.03464 2.18581 2.07992 2.10043 2.10283 2.10202 2.08481 2.09636 2.10976 2.08176 2.09165 2.08401 2.09919 2.09998 2.19064 1.99850 2.09372 2.08630 2.07855 2.11818 2.09578 2.05899 2.12841 2.10164 2.09305 2.08846 2.09305 2.09396 2.09614 2.09570 2.09239 2.09503 -3.10363 0.04500 -0.04026 3.10837 -0.02020 3.10438 -3.08581 0.03877 3.08551 0.03237 3.09974 -0.03815 -0.13339 3.01192 -0.11016 3.12268 3.03732 2.79487 -0.44667 -0.18368 2.98575 -3.13543 0.00395 -0.00060 3.13878 3.13502 -0.00729 0.00061 3.14149 -3.13385 0.00384 0.00409 -3.14140 3.12946 -0.02157 -0.00835 3.12381 0.00007 3.14122 -3.13930 0.00184 -0.00011 3.14154 -3.14097 0.00069 2.84500 -0.19788 -0.28004 2.96026 0.00044 3.14130 -3.14071 0.00015 -0.00042 -3.14128 3.14111 0.00025 0.00222 -3.14155 -3.13547 0.00395 0.00640 3.14122 -3.12558 0.00924 -0.00418 3.14082 3.13960 0.00142 -0.00017 3.13801 -3.13495 0.00323 -3.12796 -0.00536 -0.01560 3.10701 3.13683 -0.00188 0.02139 -3.11732 0.00090 3.13292 -3.12127 0.01076 -0.01235 3.13767 3.12625 -0.00692 0.00815 3.13775 -3.12390 0.00570 -0.00239 -3.13197 3.13077 0.00119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000014 0.004176 0.001002 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.078851e-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 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 11 7 11 27 4 8 35 16 6 16 21 9 10 14 15 12 28 13 29 16 17 30 17 31 18 32 19 33 34 20 36 20 37 38 22 23 24 39 25 40 26 41 26 42 43 1.2661 1.4179 1.3939 1.0271 1.3514 1.4107 1.0339 1.3493 1.3167 1.3976 1.4285 1.423 1.4222 1.4209 1.4197 1.4087 1.0979 1.4114 1.0914 1.5146 1.415 1.0958 1.4138 1.096 1.4094 1.0971 1.409 1.0928 1.0952 1.415 1.0953 1.4161 1.0956 1.0948 1.4263 1.4221 1.4065 1.0945 1.4094 1.0947 1.4195 1.0958 1.4155 1.095 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 7 7 11 4 4 8 3 6 5 2 2 9 3 3 14 7 7 12 7 7 13 1 1 2 9 9 17 10 10 17 8 8 18 8 8 19 4 4 5 12 12 13 14 14 20 15 15 20 18 18 19 6 6 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 2 2 2 3 3 3 4 5 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 25 25 25 26 26 26 11 27 27 8 35 35 16 16 21 9 10 10 14 15 15 12 28 28 13 29 29 2 16 16 17 30 30 17 31 31 18 32 32 19 33 33 5 11 11 13 34 34 20 36 36 20 37 37 19 38 38 22 23 23 24 39 39 25 40 40 26 41 41 26 42 42 25 43 43 128.7096 117.3167 113.8417 122.1478 117.0537 120.6014 117.4036 117.6996 114.3843 117.2498 123.203 119.546 118.0629 121.7707 120.166 120.3832 119.7172 119.8995 119.304 119.347 121.349 125.1012 122.7049 112.1861 120.2942 119.5143 120.1915 121.3024 118.8716 119.826 119.7654 120.009 120.2253 119.3445 119.3866 121.2667 117.9563 116.5671 125.2425 119.1703 120.346 120.4837 120.4368 119.4509 120.1122 120.88 119.2761 119.8427 119.4055 120.2743 120.32 125.513 114.5048 119.9629 119.5345 119.0942 121.3621 120.0783 117.9706 121.9508 120.4153 119.9229 119.6596 119.9233 119.9755 120.0994 120.0751 119.8848 120.0364 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 11 11 27 27 7 7 27 27 8 35 4 4 35 35 3 3 16 6 6 5 5 2 2 10 10 2 2 9 9 3 3 15 15 3 3 14 14 7 7 28 28 7 7 29 29 1 1 2 2 9 9 30 30 10 10 31 31 8 8 32 32 8 8 33 33 14 14 36 36 15 15 37 37 6 6 23 23 6 6 22 22 21 21 39 39 21 21 40 40 22 22 41 41 23 23 42 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 7 7 7 7 11 11 11 11 4 4 8 8 8 8 16 16 6 16 16 21 21 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 9 10 9 10 1 16 1 16 16 16 14 15 14 15 5 11 21 4 11 22 23 12 28 12 28 13 29 13 29 18 32 18 32 19 33 19 33 17 30 17 30 17 31 17 31 4 5 4 5 13 34 13 34 12 34 12 34 20 36 20 36 20 37 20 37 19 38 19 38 18 38 18 38 24 39 24 39 25 40 25 40 26 41 26 41 26 42 26 42 25 43 25 43 24 43 24 -177.8412 2.5631 -2.3076 178.0967 -1.1548 177.8464 -176.8165 2.1847 176.7978 1.8749 177.6149 -2.1715 -7.6388 172.5748 -6.3019 178.9621 174.0144 160.1636 -25.6028 -10.5356 171.0689 -179.6429 0.2312 -0.0318 179.8424 179.6179 -0.4306 0.0311 179.9826 -179.5557 0.2201 0.2343 -179.99 179.3043 -1.2345 -0.4777 178.9835 0.0052 179.9768 -179.8687 0.1029 -0.0043 179.9975 -179.9547 0.0471 162.95 -11.3555 -16.0789 169.6156 0.0216 179.9836 -179.9498 0.0123 -0.0221 -179.9841 179.9761 0.014 0.1265 -179.998 -179.6487 0.2267 0.3663 179.9787 -179.0844 0.528 -0.2387 179.9567 179.8866 0.082 -0.0102 179.7943 -179.6204 0.1841 -179.2121 -0.3007 -0.8973 178.0141 179.7261 -0.1126 1.2336 -178.6051 0.0496 179.5014 -178.8364 0.6154 -0.7148 179.772 179.1173 -0.3959 0.4694 179.7805 -178.9839 0.3273 -0.1348 -179.4449 179.3778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24689999999975 AuxInfo=1/0/N:17,20,26,12,13,18,19,24,25,9,10,14,15,22,23,7,8,21,16,11,2,3,6,4,5,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,25.2,26.1/rA:43O1NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s2;s3;s7;s7;s1s2;s9;s10;s8;s8;s4s5s11;s12s13;s14;s15;s18s19;s6;s21;s21;s22;s23;s24s25;s2;s9;s10;s12;s13;s14;s15;s17;s3;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319293 0.000000 4.410909 4.360256 0.000000 3.178070 3.129758 1.332622 0.000000 3.282614 3.389832 2.830309 2.423534 0.000000 3.387225 3.435659 4.067526 3.513187 1.254277 0.000000 2.940806 1.432326 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9.161502 10.491903 7.456641 13.162959 10.430661 11.607490 11.591995 3.923971 3.441999 3.438322 2.182975 2.181045 1.095680 9.840938 12.103172 9.849964 14.089456 12.217924 8.275264 10.699995 14.155599 7.109031 10.607114 12.598128 12.568591 4.356975 4.361594 2.507709 2.513154 0.000000 0.1676331 0.1274881 0.0732832 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= 277 277 277 277 277 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 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 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= 18145 NPrTT= 94125 LenC2= 14175 LenP2D= 43016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 8.84D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 276 276 276 276 276 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1119.33860414237 -1118.86390151169 0.474702630674 -1119.44818342132 -0.584281909624 -1119.58474279848 -0.136559377167 -1119.72787190205 -0.143129103569 -1119.75367864398 -0.025806741930 -1119.76153040511 -0.007851761124 -1119.76550844477 -0.003978039664 -1119.76600787389 -0.000499429123 -1119.76604187969 -0.000034005795 -1119.76603914210 0.000002737587 -1119.76604299051 -0.000003848410 -1119.76604110273 0.000001887779 -1119.76604574313 -0.000004640400 -1119.76604688574 -0.000001142608 -1119.76604693932 -0.000000053580 -1119.76604694123 -0.000000001904 -1119.76604694132 -0.000000000090 -1119.76604694127 0.000000000044 -1119.76604694 19 1.115223515038e+03 -6.593615808536e+03 2.365412524478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 939524096 MDV= 939345995 LenX= 939345995 LenY= 939259118 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. 8.76148137e-01 -7.85054087e-01 1.52996129e+00 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 7 7 7 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 -0.014151693 0.000166590 -0.075217594 -0.005354893 0.001824842 -0.007567802 0.019373876 0.011739361 0.000325250 -0.003538544 0.004672241 0.000969777 0.065275980 0.040350583 0.003621506 -0.057608976 -0.028026470 -0.001379010 0.017342623 -0.007510417 0.007709763 -0.011094538 -0.021568400 0.000427755 0.001616843 -0.000840751 -0.001119480 0.005110083 -0.003984441 -0.015220016 0.012365390 -0.001714520 0.079518400 -0.004722885 0.003134644 0.009964202 -0.005299316 0.001937918 -0.006054106 -0.000980881 -0.000480091 -0.000260730 -0.011873533 0.001826841 -0.003719040 -0.013678167 -0.020158886 -0.001886170 -0.009852442 0.004644381 -0.002015149 0.010302143 -0.004486552 0.003459911 -0.001754204 0.008777219 -0.001663551 0.009055462 0.008086143 0.001539991 -0.001701446 0.018833945 -0.002306714 0.009698924 0.004005188 -0.001166994 -0.005923576 0.003777479 -0.000599436 0.009724205 -0.002484963 -0.001106399 -0.010307809 -0.004575610 0.002923000 -0.001468775 -0.012258657 0.001885450 0.002153443 -0.000934925 -0.002284325 0.004096698 -0.001393193 0.006086980 -0.000731615 0.000853525 0.004099520 -0.001982297 0.001291685 0.003626818 -0.001342880 0.000319589 -0.003382430 -0.000356192 -0.006651521 0.000919123 -0.001491812 -0.002403386 -0.000127532 -0.005311322 0.002615004 -0.000117888 -0.004073132 -0.002258461 0.000327159 0.003306801 -0.001139931 0.001089462 -0.000736408 0.003017767 -0.000690319 0.003747485 0.003064283 0.000656282 0.001848015 0.003288796 -0.000857612 0.000203648 0.003158139 -0.000822565 0.003465954 -0.002434964 -0.000590551 -0.003198899 -0.001829364 0.000788098 -0.000151338 -0.004250660 0.000216966 0.079518400 0.014463195 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1119.78847787503 -1119.78850324455 -0.000025369517 -1119.78850195300 0.000001291551 -1119.78850339413 -0.000001441129 -1119.78850344699 -0.000000052860 -1119.78850347029 -0.000000023304 -1119.78850347128 -0.000000000986 -1119.78850347148 -0.000000000203 -1119.78850347149 -0.000000000006 -1119.78850347 9 1.114287909396e+03 -6.581553954742e+03 2.359879984270e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 939524096 MDV= 939345995 LenX= 939345995 LenY= 939259118 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 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 V V V V -18.737226 -14.084930 -14.065436 -14.049996 -14.049537 -14.034755 -10.009142 -9.976244 -9.969637 -9.950350 -9.945564 -9.925292 -9.924409 -9.923013 -9.922721 -9.921781 -9.920733 -9.920449 -9.919508 -9.919097 -9.917138 -9.905663 -9.904756 -9.900504 -9.898371 -9.893616 -0.982121 -0.951196 -0.940206 -0.861533 -0.822759 -0.793587 -0.774463 -0.763159 -0.727363 -0.693902 -0.690710 -0.688880 -0.672316 -0.668700 -0.649563 -0.608776 -0.583488 -0.568099 -0.562509 -0.553329 -0.549716 -0.529359 -0.520838 -0.505073 -0.488970 -0.485043 -0.469879 -0.450522 -0.447954 -0.431949 -0.423802 -0.414410 -0.411635 -0.404764 -0.398620 -0.391201 -0.390686 -0.388263 -0.383083 -0.380926 -0.373672 -0.369588 -0.353978 -0.346218 -0.338562 -0.333483 -0.325691 -0.323165 -0.319946 -0.318927 -0.315182 -0.312064 -0.298806 -0.273562 -0.271270 -0.263022 -0.242638 -0.241771 -0.239147 -0.221778 -0.217931 -0.199800 -0.187353 -0.177898 -0.133188 -0.078255 -0.052873 -0.050229 -0.035241 -0.032905 -0.028180 -0.013918 0.043518 0.050740 0.071187 0.088341 0.090440 0.094189 0.094857 0.100317 0.110932 0.118223 0.120802 0.122151 0.129443 0.134656 0.137645 0.139447 0.142831 0.149573 0.153019 0.156163 0.160725 0.163908 0.168110 0.181569 0.188340 0.196125 0.204598 0.208770 0.211851 0.215686 0.220849 0.233902 0.235287 0.251338 0.258191 0.258756 0.262848 0.263837 0.264858 0.268155 0.273435 0.281689 0.288495 0.291057 0.298146 0.303036 0.312379 0.314861 0.318836 0.322648 0.323371 0.325697 0.333944 0.335333 0.338681 0.342341 0.343886 0.347811 0.349794 0.360550 0.364308 0.366129 0.367649 0.373061 0.375187 0.376688 0.379225 0.382200 0.382945 0.390070 0.393665 0.393983 0.402868 0.404883 0.406776 0.410123 0.412919 0.420162 0.423644 0.427583 0.440681 0.442140 0.445533 0.446960 0.452569 0.456102 0.460887 0.469387 0.472350 0.478796 0.482635 0.488047 0.495152 0.503132 0.524725 0.549988 0.568868 0.571403 0.579122 0.587684 0.595312 0.602184 0.608997 0.611947 0.616031 0.623227 0.624147 0.630783 0.635361 0.639173 0.644421 0.647308 0.662252 0.675042 0.678904 0.688883 0.705657 0.715625 0.717522 0.746206 0.777760 0.802586 0.818912 0.826021 0.870865 0.881865 0.885776 0.892166 0.901591 0.904672 0.915729 0.921182 0.929313 0.940158 0.943689 0.957390 0.975418 0.978176 0.983119 0.991390 1.007853 1.022914 1.033607 1.039419 1.048654 1.053946 1.092362 1.114074 1.117376 1.136917 1.143930 1.160749 1.173943 1.195240 1.209849 1.237205 1.253563 1.268528 1.284911 1.294782 1.356830 1.379794 1.417730 1.457214 1.464765 1.482314 1.496121 1.512244 1.532831 1.737914 22.258954 22.265642 22.291392 22.379133 22.523274 22.526277 22.540467 22.541360 22.551021 22.561626 22.605086 22.617800 22.619547 22.637551 22.655648 22.656954 22.681592 22.752402 22.753970 22.774936 31.428004 31.468428 31.517281 31.543219 31.566977 41.567683 29.117056 22.044545 22.045906 22.045662 22.045685 22.043951 15.957398 15.953686 15.956484 15.957119 15.954869 15.955087 15.956288 15.956239 15.955930 15.956073 15.954776 15.956013 15.954786 15.954954 15.956269 15.954839 15.956204 15.955852 15.956238 15.954598 2.014212 2.339595 2.243591 2.106088 1.793657 1.571176 1.619507 1.597661 1.831422 1.616917 1.638483 1.666517 1.627796 1.741841 1.831316 1.729326 1.490232 1.599314 1.525756 1.480348 1.602565 1.623632 1.547797 1.454419 1.328566 1.450229 1.300086 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.85915 0.97586 0.86524 1.16034 1.19039 1.02086 0.32237 0.34748 0.35320 1.15912 0.83110 0.82249 0.75851 1.00681 0.98842 1.13112 0.19228 0.13623 0.42745 1.15914 0.83105 0.82929 0.76606 0.92815 1.01541 1.14948 0.11711 0.20010 0.42203 1.15981 0.83018 0.88991 0.78292 0.85388 1.16695 0.86813 -0.02144 0.27113 0.26691 1.15978 0.83025 0.88696 0.79755 1.11761 0.91612 0.86204 0.26269 0.02027 0.30435 1.16005 0.82985 0.91287 0.87403 1.10546 0.90071 0.80265 0.21259 -0.00108 0.25571 1.17440 0.81412 0.76706 0.29965 0.85156 0.89422 0.82420 -0.11186 -0.13717 0.13894 1.17439 0.81414 0.77027 0.27984 0.86512 0.89689 0.81587 -0.08995 -0.16779 0.17058 1.17434 0.81412 0.74747 0.54817 0.91914 0.89506 0.81161 0.19407 0.09056 0.25229 1.17435 0.81410 0.75223 0.54961 0.87906 0.95884 0.78608 0.03518 0.17339 0.22168 1.17449 0.81412 0.78919 0.23793 0.88395 0.83930 0.77942 0.09491 0.09261 0.14479 1.17442 0.81416 0.75671 0.51276 0.89686 0.92602 0.78028 -0.02189 0.14286 0.21538 1.17442 0.81412 0.75590 0.53300 0.91914 0.90644 0.77551 0.12849 -0.02208 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-1.54031562e-01 5.86689516e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8123 -0.3915 1.4912 5.0532 -135.0805 -115.1332 -158.1839 -4.7486 0.6944 1.4851 1.0521 20.9993 -22.0514 -4.7486 0.6944 1.4851 78.6205 -74.0167 -47.3639 20.7118 35.3376 -3.2614 10.8852 3.1802 -0.5698 23.3782 -7541.1563 -8239.5765 -521.0704 525.2137 -252.3217 529.3844 -101.8749 -632.8673 -221.5202 -2720.9802 -1577.4974 -1912.0860 -56.3141 -297.4594 202.1132 0 -1119.7885035 8.899E-9 1.918E-5 0.7821786,15.6124767,-16.3946552,-3.5304623,0.5162499,1.1041471 C01 [X(C20H17N5O1)] 1.8932909 -0.1540316 0.5866895 @ 0.000000459 -0.000001864 0.000011826 0.000029974 -0.000026102 0.000021683 0.000046798 -0.000064385 0.000010339 -0.000060890 0.000000469 -0.000001484 -0.000032290 -0.000025894 0.000000794 0.000057179 0.000083891 -0.000009537 -0.000039939 0.000019500 -0.000005415 -0.000010330 0.000012041 -0.000001176 0.000030049 -0.000020013 0.000000062 0.000006884 -0.000010979 -0.000009307 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-0.000001235 0.000002775 0.000002986 0.000000930 -0.000003334 0.000003835 0.000000406 -0.000001155 -0.000002038 0.000001197 0.000003188 -0.000001023 0.000000685 -0.000004311 -0.000003105 0.000001779 0.000000236 -0.000004734 0.000001404 326.24689999999975 AuxInfo=1/0/N:17,20,26,12,13,18,19,24,25,9,10,14,15,22,23,7,8,21,16,11,2,3,6,4,5,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,25.2,26.1/rA:43O1NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s2;s3;s7;s7;s1s2;s9;s10;s8;s8;s4s5s11;s12s13;s14;s15;s18s19;s6;s21;s21;s22;s23;s24s25;s2;s9;s10;s12;s13;s14;s15;s17;s3;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000220332 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C20H17N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.24689999999975 0 1 AuxInfo=1/0/N:17,20,26,12,13,18,19,24,25,9,10,14,15,22,23,7,8,21,16,11,2,3,6,4,5,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,25.2,26.1/rA:43O1NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s2;s3;s7;s7;s1s2;s9;s10;s8;s8;s4s5s11;s12s13;s14;s15;s18s19;s6;s21;s21;s22;s23;s24s25;s2;s9;s10;s12;s13;s14;s15;s17;s3;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20124.inp" -scrdir="/scratch/" chk=000220332-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 000220332 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 14 14 14 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 15.9949146 14.0030740 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 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 0 2 2 2 2 2 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 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| 0.000105 0.000027 0.085859 0.023808 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.893385e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1987.5976055666 294 692 294 90 90 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 0 326.24689999999975 AuxInfo=1/0/N:17,20,26,12,13,18,19,24,25,9,10,14,15,22,23,7,8,21,16,11,2,3,6,4,5,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,25.2,26.1/rA:43O1NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s2;s3;s7;s7;s1s2;s9;s10;s8;s8;s4s5s11;s12s13;s14;s15;s18s19;s6;s21;s21;s22;s23;s24s25;s2;s9;s10;s12;s13;s14;s15;s17;s3;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.361315 0.000000 4.733100 4.009628 0.000000 3.591942 2.668675 1.351431 0.000000 3.014028 3.738299 2.630110 2.354125 0.000000 2.864588 4.234568 3.891672 3.517811 1.316748 0.000000 3.009614 1.417927 5.385511 4.049200 5.068309 5.397585 0.000000 5.987424 4.893365 1.410703 2.417712 4.032287 5.296131 6.157549 0.000000 4.408293 2.425562 5.937691 4.690948 6.150191 6.621569 1.423049 6.429955 0.000000 2.935664 2.498360 6.458934 5.111777 5.627344 5.672677 1.422211 7.369963 2.458412 0.000000 1.266135 1.393918 3.679694 2.437729 2.586532 2.933196 2.534877 4.855157 3.766247 3.070587 0.000000 5.408288 3.726196 7.343838 6.092645 7.461983 7.832987 2.457109 7.801303 1.408713 2.836958 4.980576 0.000000 4.298002 3.767235 7.766265 6.417043 7.038472 7.053242 2.445345 8.585168 2.814763 1.411412 4.476950 2.439516 0.000000 7.157690 6.254378 2.427990 3.684931 4.804004 6.005067 7.548913 1.420929 7.830153 8.738945 6.092812 9.199952 9.978001 0.000000 6.342281 4.797353 2.472822 2.878364 4.983029 6.243519 5.853192 1.419748 5.834167 7.171325 5.132501 7.121153 8.242265 2.462153 0.000000 2.443224 2.414835 2.307694 1.349285 1.397592 2.323348 3.798630 3.624057 4.794498 4.552072 1.514585 6.133957 5.944803 4.732086 4.223990 0.000000 5.373310 4.258635 8.164059 6.845883 7.855728 8.029558 2.842245 8.788822 2.449013 2.462624 5.277312 1.414985 1.413825 10.198028 8.236624 6.629645 0.000000 8.416101 7.294469 3.720824 4.863027 6.193187 7.407592 8.498869 2.448230 8.590806 9.764319 7.300457 9.903481 10.928601 1.409386 2.834059 6.019913 11.006552 0.000000 7.737620 6.097914 3.745961 4.285071 6.329675 7.598496 7.044719 2.441626 6.832314 8.398906 6.523858 8.021755 9.380589 2.824277 1.408980 5.629328 9.230485 2.444378 0.000000 8.678637 7.237083 4.241753 5.112622 6.853976 8.115400 8.288367 2.831637 8.161810 9.622976 7.493986 9.384752 10.669410 2.451315 2.457362 6.403975 10.578906 1.414951 1.416091 0.000000 4.116410 5.646225 4.716985 4.654640 2.308170 1.428518 6.802875 6.051535 8.042348 6.999439 4.322028 9.246415 8.360876 6.492550 7.168756 3.600070 9.396777 7.895041 8.454093 8.783252 0.000000 5.119741 6.468491 4.724168 4.985838 2.809280 2.538108 7.715600 5.903393 8.894009 8.023918 5.181035 10.157536 9.410051 6.099391 7.132704 4.192974 10.397913 7.448773 8.308855 8.458360 1.426274 0.000000 4.712786 6.478400 6.021373 5.869379 3.569716 2.397572 7.486310 7.367209 8.779334 7.479934 5.162695 9.885735 8.759977 7.796476 8.467427 4.720178 9.886525 9.196267 9.765602 10.101327 1.422129 2.466329 0.000000 6.367567 7.849044 6.016310 6.373131 4.209286 3.794009 9.067813 7.108100 10.273595 9.296492 6.538543 11.518196 10.662073 7.120210 8.391901 5.596465 11.703648 8.407045 9.499689 9.518490 2.447527 1.406530 2.829965 0.000000 6.053462 7.862213 7.079345 7.086786 4.753680 3.708280 8.879629 8.360940 10.179594 8.839241 6.529805 11.285099 10.101351 8.613995 9.550156 6.004870 11.259106 9.982908 10.793761 10.999657 2.453133 2.840991 1.409379 2.456143 0.000000 6.770264 8.465755 7.078827 7.302995 5.009787 4.252155 9.590648 8.249740 10.858631 9.664954 7.121465 12.036684 10.979854 8.317442 9.518787 6.371882 12.101249 9.630138 10.676470 10.738373 2.828299 2.452524 2.445508 1.419497 1.415540 0.000000 3.215006 1.027148 3.401795 2.139687 3.814947 4.555771 2.098161 4.084580 2.565568 3.396852 2.038507 3.971080 4.543324 5.469878 3.859772 2.426019 4.786436 6.421400 5.126575 6.287084 5.936435 6.618497 6.892660 8.020992 8.252052 8.749136 0.000000 4.909927 2.634478 5.457515 4.339116 6.128321 6.770589 2.186176 5.746817 1.097879 3.452665 4.024784 2.175248 3.912640 7.120164 5.012043 4.740169 3.442642 7.765887 5.905234 7.245915 8.181739 8.928791 9.028002 10.328575 10.418234 11.008109 2.322973 0.000000 2.218427 2.743694 6.414747 5.105394 5.157208 5.014003 2.176116 7.477020 3.444262 1.091451 2.780616 3.928359 2.187744 8.789809 7.471326 4.289625 3.456139 9.916568 8.775934 9.919814 6.254535 7.321347 6.638013 8.530236 7.960553 8.817961 3.757228 4.349809 0.000000 6.441755 4.594028 7.928130 6.752219 8.317828 8.767240 3.446333 8.220657 2.169339 3.932690 5.916886 1.095754 3.436462 9.591770 7.391397 6.956597 2.182270 10.163165 8.132670 9.512406 10.189467 11.062169 10.867499 12.439248 12.271700 12.999032 4.653901 2.495798 5.024065 0.000000 4.726517 4.656890 8.619879 7.272123 7.636795 7.500698 3.433946 9.515265 3.910725 2.164957 5.154528 3.434402 1.095972 10.893937 9.240295 6.662202 2.177479 11.892458 10.408441 11.681856 8.725644 9.819144 8.988737 11.000912 10.276021 11.214084 5.511505 5.008601 2.508578 4.345652 0.000000 7.220555 6.642920 2.649736 3.999944 4.555849 5.648696 8.006054 2.186775 8.440737 9.103784 6.266839 9.836908 10.406313 1.097098 3.455479 4.801442 10.748908 2.178703 3.921367 3.445858 5.919121 5.396405 7.184245 6.294703 7.876080 7.486816 5.966377 7.816674 9.033402 10.309751 11.266261 0.000000 5.704938 3.948715 2.710138 2.563222 4.872341 6.078551 4.884184 2.175437 4.795656 6.220453 4.485161 6.062906 7.231603 3.447312 1.092796 3.862053 7.180846 3.926693 2.185803 3.453372 7.156818 7.288613 8.411572 8.619988 9.587509 9.681828 2.998835 3.984355 6.601637 6.342532 8.243858 4.351202 0.000000 6.387917 5.353704 9.245513 7.932515 8.938551 9.076761 3.937423 9.834994 3.442168 3.453420 6.356988 2.183450 2.183874 11.244898 9.225925 7.722513 1.095181 12.013861 10.161383 11.528777 10.429863 11.451238 10.867126 12.742015 12.227423 13.103601 5.861754 4.347787 4.361300 2.519340 2.514515 11.818997 8.159357 0.000000 4.835244 4.587877 1.033919 2.041172 2.185768 3.376845 6.001839 2.131680 6.709177 6.940155 3.965546 8.113299 8.302338 2.634553 3.403822 2.458604 8.831148 4.037515 4.569835 4.833028 3.953520 3.814960 5.279086 5.054724 6.232392 6.139984 4.144208 6.323535 6.744942 8.766226 9.080765 2.410950 3.734407 9.923537 0.000000 9.323019 8.316317 4.594994 5.819655 6.916815 8.078623 9.549425 3.438664 9.667955 10.797700 8.245222 10.985865 11.984104 2.168916 3.929390 6.900706 12.084649 1.095339 3.439740 2.181044 8.414225 7.842340 9.683838 8.660382 10.351031 9.888372 7.463411 8.843925 10.910394 11.243169 12.936984 2.500230 5.021990 13.096410 4.732627 0.000000 8.215667 6.381240 4.634420 4.950144 7.136952 8.392160 7.145503 3.432596 6.730107 8.518214 6.996529 7.795274 9.369505 3.919889 2.166888 6.291206 9.066044 3.437997 1.095618 2.179405 9.334053 9.255314 10.633154 10.481270 11.713045 11.646589 5.399991 5.746882 9.010975 7.771792 10.421033 5.016980 2.512051 9.926694 5.529933 4.347019 0.000000 9.740010 8.225116 5.336503 6.187011 7.946905 9.207586 9.212909 3.926428 8.981178 10.567942 8.546838 10.142258 11.559591 3.443164 3.447813 7.488906 11.383582 2.182329 2.183846 1.094792 9.854938 9.488959 11.171874 10.507664 12.043978 11.743041 7.255733 8.019438 10.913914 10.178897 12.589371 4.350141 4.358476 12.295003 5.910566 2.516405 2.513983 0.000000 5.119129 6.176830 3.981434 4.387317 2.535250 2.795917 7.483892 5.061366 8.576153 7.933917 4.980512 9.882810 9.334275 5.225892 6.289185 3.821285 10.231360 6.546628 7.416053 7.538557 2.179526 1.094508 3.451107 2.186020 3.935155 3.452772 6.204030 8.518295 7.329393 10.737232 9.828989 4.565836 6.505759 11.301940 3.079104 6.955533 8.367259 8.556024 0.000000 4.362688 6.176592 6.336294 5.991476 3.850724 2.549910 7.045030 7.715001 8.347724 6.921244 4.929006 9.368411 8.131631 8.278127 8.710240 4.763557 9.281723 9.680663 10.047785 10.493537 2.163595 3.444059 1.094695 3.924015 2.194908 3.450904 6.689379 8.681341 6.064301 10.364144 8.302826 7.757672 8.545490 10.222724 5.719613 10.239362 10.854685 11.574998 4.333486 0.000000 7.209847 8.580565 6.374894 6.888424 4.901738 4.700483 9.837135 7.319971 11.000810 10.128474 7.305294 12.273568 11.503945 7.163903 8.629125 6.262961 12.512513 8.358922 9.635036 9.527250 3.443078 2.171852 3.925690 1.095844 3.446011 2.180678 8.677598 10.995906 9.391933 13.167875 11.870791 6.284419 8.955033 13.560648 5.394578 8.504185 10.639801 10.462454 2.522871 5.019715 0.000000 6.707856 8.594593 8.073686 8.021828 5.709585 4.571634 9.521051 9.368937 10.837253 9.369011 7.284767 11.876312 10.563462 9.634474 10.541172 6.893680 11.760969 11.002465 11.797253 12.017795 3.445834 3.936022 2.174323 3.448945 1.095051 2.181200 9.045513 11.136655 8.454097 12.878575 10.652604 8.892405 10.546966 12.687031 7.249200 11.362499 12.705800 13.063102 5.030146 2.535886 4.350374 0.000000 7.830943 9.559229 8.074073 8.360099 6.086901 5.347431 10.676239 9.193516 11.951095 10.719934 8.210979 13.121981 12.019948 9.161502 10.491903 7.456641 13.162958 10.430661 11.607489 11.591994 3.923971 3.441998 3.438322 2.182975 2.181045 1.095680 9.840938 12.103172 9.849964 14.089456 12.217924 8.275263 10.699995 14.155600 7.109031 10.607114 12.598127 12.568591 4.356975 4.361594 2.507709 2.513155 0.000000 C20H17N5O 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 0 326.24689999999975 AuxInfo=1/0/N:17,20,26,12,13,18,19,24,25,9,10,14,15,22,23,7,8,21,16,11,2,3,6,4,5,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,25.2,26.1/rA:43O1NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s2;s3;s7;s7;s1s2;s9;s10;s8;s8;s4s5s11;s12s13;s14;s15;s18s19;s6;s21;s21;s22;s23;s24s25;s2;s9;s10;s12;s13;s14;s15;s17;s3;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1676331 0.1274881 0.0732832 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= 18145 NPrTT= 94125 LenC2= 14175 LenP2D= 43016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 8.84D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 275 275 275 275 276 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1119.35931417066 -1119.38558406362 -0.026269892957 -1119.36616122573 0.019422837893 -1117.71833845254 1.647822773188 -1117.71837955023 -0.000041097685 -1117.99756378885 -0.279184238622 -1117.55730940314 0.440254385704 -1109.93076668487 7.626542718269 -1118.74241271400 -8.811646029121 -1119.28330437261 -0.540891658612 -1118.60297649487 0.680327877738 -1119.68828951037 -1.085313015506 -1119.70149574775 -0.013206237379 -1119.76347360423 -0.061977856478 -1119.78609970163 -0.022626097399 -1119.78817368994 -0.002073988313 -1119.78844038704 -0.000266697095 -1119.78848431973 -0.000043932687 -1119.78848805357 -0.000003733846 -1119.78848909047 -0.000001036894 -1119.78848917591 -0.000000085443 -1119.78848919010 -0.000000014194 -1119.78848919253 -0.000000002432 -1119.78848919321 -0.000000000677 -1119.78848919269 0.000000000517 -1119.78848919272 -0.000000000031 -1119.78848919272 0.000000000003 -1119.78848919 27 1.114288041400e+03 -6.581554390189e+03 2.359880254030e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281956 IEndB= 281956 NGot= 939524096 MDV= 939345511 LenX= 939345511 LenY= 939258634 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= 939523368 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= 630000000 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= 1.84D-14 1.00D-09 XBig12= 2.21D+03 2.01D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 7.09D+02 6.17D+00. 129 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 2.51D+00 1.31D-01. 129 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 1.22D-03 2.07D-03. 106 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 4.08D-07 4.22D-05. 22 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 3.16D-11 3.14D-07. 2 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 3.30D-15 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 646 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 352.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 469.822 -73.526 474.449 -2.907 -5.566 112.879 897.259 -285.7431138 .177 -6.580 -18.137 190.673 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5633.700S Wed Dec 6 02:42:29 2017 -18.73723 -14.08493 -14.06543 -14.04999 -14.04954 -14.03475 -10.00914 -9.97624 -9.96963 -9.95035 -9.94556 -9.92529 -9.92440 -9.92300 -9.92271 -9.92177 -9.92073 -9.92045 -9.91950 -9.91909 -9.91713 -9.90567 -9.90476 -9.90051 -9.89838 -9.89362 -0.98212 -0.95120 -0.94021 -0.86153 -0.82276 -0.79358 -0.77446 -0.76317 -0.72736 -0.69390 -0.69071 -0.68888 -0.67232 -0.66870 -0.64956 -0.60877 -0.58349 -0.56810 -0.56251 -0.55333 -0.54971 -0.52936 -0.52084 -0.50507 -0.48897 -0.48504 -0.46988 -0.45052 -0.44795 -0.43195 -0.42380 -0.41441 -0.41163 -0.40476 -0.39862 -0.39120 -0.39069 -0.38826 -0.38308 -0.38092 -0.37367 -0.36958 -0.35398 -0.34621 -0.33856 -0.33348 -0.32569 -0.32316 -0.31995 -0.31893 -0.31518 -0.31206 -0.29881 -0.27356 -0.27127 -0.26302 -0.24264 -0.24177 -0.23915 -0.22178 -0.21793 -0.19980 -0.18735 -0.17790 -0.13319 -0.07826 -0.05287 -0.05022 -0.03524 -0.03290 -0.02818 -0.01392 0.04352 0.05074 0.07119 0.08836 0.09045 0.09420 0.09486 0.10030 0.11093 0.11823 0.12081 0.12216 0.12945 0.13465 0.13765 0.13945 0.14283 0.14958 0.15303 0.15616 0.16073 0.16390 0.16811 0.18157 0.18835 0.19613 0.20460 0.20878 0.21188 0.21569 0.22084 0.23392 0.23529 0.25135 0.25819 0.25880 0.26287 0.26385 0.26493 0.26819 0.27343 0.28169 0.28848 0.29107 0.29812 0.30306 0.31238 0.31485 0.31883 0.32266 0.32337 0.32571 0.33398 0.33533 0.33867 0.34234 0.34387 0.34783 0.34981 0.36055 0.36433 0.36619 0.36767 0.37310 0.37520 0.37670 0.37924 0.38221 0.38296 0.39005 0.39371 0.39399 0.40287 0.40488 0.40680 0.41000 0.41293 0.42015 0.42365 0.42761 0.44069 0.44215 0.44553 0.44697 0.45256 0.45609 0.46087 0.46935 0.47234 0.47880 0.48263 0.48805 0.49516 0.50315 0.52473 0.55000 0.56885 0.57140 0.57912 0.58769 0.59532 0.60217 0.60899 0.61195 0.61605 0.62323 0.62415 0.63079 0.63536 0.63911 0.64437 0.64728 0.66222 0.67505 0.67888 0.68889 0.70565 0.71566 0.71753 0.74620 0.77777 0.80261 0.81892 0.82602 0.87086 0.88187 0.88579 0.89217 0.90159 0.90469 0.91573 0.92118 0.92931 0.94015 0.94370 0.95740 0.97542 0.97819 0.98315 0.99143 1.00788 1.02288 1.03356 1.03941 1.04866 1.05394 1.09239 1.11408 1.11739 1.13693 1.14394 1.16076 1.17394 1.19522 1.20984 1.23720 1.25356 1.26855 1.28492 1.29478 1.35684 1.37983 1.41773 1.45723 1.46476 1.48232 1.49613 1.51222 1.53284 1.73791 22.25896 22.26565 22.29139 22.37913 22.52328 22.52628 22.54047 22.54136 22.55102 22.56162 22.60509 22.61780 22.61955 22.63755 22.65565 22.65696 22.68159 22.75241 22.75398 22.77493 31.42801 31.46843 31.51728 31.54323 31.56697 41.56768 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 N N N 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 -0.227429 -0.453479 -0.417816 -0.068337 -0.157614 -0.052845 0.484804 0.470631 -0.446705 -0.344608 0.149281 -0.197558 -0.215070 -0.410241 -0.358627 -0.050304 -0.257127 -0.188258 -0.188493 -0.255725 0.174186 -0.288995 -0.330028 -0.201183 -0.201728 -0.231981 0.339179 0.219833 0.305258 0.223863 0.225260 0.229006 0.259454 0.227076 0.321427 0.229913 0.229768 0.233372 0.258843 0.264343 0.230061 0.235248 0.233347 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 26 O N N N N N C C C C C C C C C C C C C C C C C C C C -0.227429 -0.114300 -0.096390 -0.068337 -0.157614 -0.052845 0.484804 0.470631 -0.226872 -0.039350 0.149281 0.026305 0.010190 -0.181235 -0.099172 -0.050304 -0.030051 0.041654 0.041275 -0.022353 0.174186 -0.030152 -0.065685 0.028878 0.033519 0.001365 0.00000 1.03692306e+00 1.66816568e+00 3.08494110e-01 4.69821907e+02 -7.35255380e+01 4.74448689e+02 -2.90668556e+00 -5.56641318e+00 1.12878981e+02 -3.2052 -0.0007 -0.0006 -0.0004 2.6341 4.0985 22.3868 28.2337 30.1378 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 22.3618 28.2304 30.0729 31.3895 36.4087 37.8327 74.8987 83.4081 105.9964 120.5806 157.0884 171.7124 193.5758 200.8458 246.3124 261.9735 282.1108 291.9793 330.8115 356.0821 396.6869 405.5193 407.1498 408.6441 428.2451 487.1630 507.1256 513.2144 530.8791 567.3063 579.7250 587.7306 609.0252 613.5979 614.9397 671.6073 687.9340 691.4463 694.8356 719.7210 739.7681 747.2469 763.4391 772.4563 779.4741 787.2870 824.8448 834.9716 843.8045 848.6274 852.3389 865.9557 905.5944 910.9532 917.2885 941.2956 970.4286 971.9933 983.4423 983.9657 984.1352 986.3619 991.3110 999.1049 1000.2965 1014.1054 1019.5984 1025.7004 1076.8005 1081.8456 1086.4585 1111.7120 1144.5713 1171.2660 1171.3281 1171.4321 1176.8961 1181.7557 1186.7291 1199.3821 1245.4965 1275.6498 1280.5547 1306.1864 1318.8825 1322.1296 1336.0276 1383.8363 1386.0576 1391.0106 1423.8848 1431.4487 1442.5255 1451.3471 1462.9138 1482.0641 1485.7045 1509.7569 1512.8714 1577.7672 1595.1074 1596.2592 1599.3207 1605.6587 1610.5501 1616.2874 3110.4922 3122.2530 3129.8526 3130.2570 3136.3656 3142.2234 3142.8386 3148.7035 3155.5620 3163.6240 3165.6098 3167.8477 3174.0996 3182.0054 3193.7108 3357.7747 3462.2667 5.3235 4.7703 4.0501 5.2335 4.6995 4.3153 6.5567 5.3679 6.4109 5.5130 6.0775 6.4573 5.5051 5.9654 4.9358 6.8927 6.2474 4.8210 8.4392 6.2767 7.7950 2.8878 2.9077 2.9291 6.7815 3.7324 3.0296 3.0195 6.2918 6.9215 5.9895 6.5237 6.5343 6.5118 6.4729 7.4445 1.9016 1.8573 1.7903 1.7722 2.9937 3.5723 1.7451 1.6509 1.4828 1.9608 5.2802 1.2853 1.3233 1.4957 3.0631 4.9192 1.8135 3.3919 1.4488 1.4728 1.3727 1.3501 5.6898 2.6452 5.5783 2.0186 1.3225 1.3060 1.3384 2.0753 2.1356 2.2077 1.5420 1.5996 1.5934 3.6900 1.8917 1.0984 1.0873 1.0508 1.2962 1.8081 1.1147 2.4090 2.7703 3.0775 2.1877 1.4535 1.4300 1.5337 6.2725 5.9809 6.8979 8.7116 3.1262 2.4083 2.3663 3.2380 2.2381 2.3981 2.3379 2.4742 2.1449 6.0149 6.4810 6.1764 6.0417 5.1132 6.0760 6.3056 1.0883 1.0880 1.0854 1.0868 1.0870 1.0887 1.0935 1.0932 1.0926 1.0999 1.0958 1.0979 1.1005 1.0968 1.0951 1.0746 1.0760 0.0016 0.0022 0.0022 0.0030 0.0037 0.0036 0.0217 0.0220 0.0424 0.0472 0.0884 0.1122 0.1215 0.1418 0.1764 0.2787 0.2929 0.2422 0.5441 0.4689 0.7227 0.2798 0.2840 0.2882 0.7328 0.5219 0.4591 0.4686 1.0448 1.3125 1.1860 1.3277 1.4280 1.4445 1.4422 1.9784 0.5302 0.5232 0.5093 0.5409 0.9653 1.1752 0.5993 0.5804 0.5308 0.7161 2.1166 0.5280 0.5551 0.6346 1.3111 2.1734 0.8763 1.6584 0.7182 0.7689 0.7617 0.7515 3.2422 1.5089 3.1832 1.1571 0.7657 0.7681 0.7890 1.2575 1.3080 1.3685 1.0534 1.1031 1.1081 2.6869 1.4601 0.8878 0.8789 0.8496 1.0578 1.4878 0.9249 2.0417 2.5320 2.9506 2.1136 1.4611 1.4656 1.5795 6.5966 6.7482 7.8078 9.9313 3.7343 2.9075 2.9012 4.0186 2.8220 3.1035 3.0405 3.3227 2.8924 8.8220 9.7156 9.2724 9.1050 7.7669 9.2858 9.7054 6.2036 6.2493 6.2645 6.2741 6.3002 6.3336 6.3637 6.3860 6.4101 6.4857 6.4698 6.4914 6.5326 6.5430 6.5811 7.1386 7.5996 2.0577 0.8507 0.1163 0.1688 0.5237 0.3037 1.4816 1.1406 1.3931 0.1779 1.2229 7.2813 8.9799 2.1258 0.8495 1.3880 4.6974 5.6982 2.4384 0.8851 5.4541 0.1439 1.4005 0.0862 10.6721 26.4080 5.2583 20.6538 20.9788 23.4273 17.1260 4.6248 1.3494 1.0847 1.1411 19.4903 38.6846 31.6245 27.9596 23.4619 2.6769 25.2065 35.7134 57.1044 224.4993 20.4096 2.7004 3.2951 1.1032 0.6640 1.4231 27.9657 12.7863 27.3290 17.8240 5.3460 0.0208 0.0887 0.4613 2.0621 1.0569 0.5431 1.0417 2.9849 0.4156 6.7569 3.0441 3.8191 23.7576 20.2972 38.6660 78.7618 60.2236 2.6206 0.4018 0.1859 4.9629 28.7541 2.1018 11.1058 111.1630 48.3703 145.8086 2.9628 35.6261 31.5196 84.5165 44.8640 28.3776 7.4252 77.5081 121.7855 7.2314 119.8178 9.7513 4.5867 41.7317 437.7221 604.1620 2.1805 31.9428 37.8477 9.8718 96.3114 49.1050 62.6460 14.3576 9.2069 2.1486 0.3849 2.0485 9.2822 30.6530 20.6360 19.6993 36.4523 16.0405 38.7528 35.3218 8.0609 7.0338 10.0039 38.4845 8 7 7 7 7 7 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 0.01 -0.06 0.24 -0.01 0.00 0.02 0.00 -0.02 0.04 0.00 -0.02 0.08 0.00 -0.02 0.06 0.03 0.01 0.09 -0.02 0.01 -0.02 0.00 -0.02 0.03 -0.03 0.05 -0.18 -0.01 -0.01 0.08 0.00 -0.03 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