Gaussian 09 GINC-KIMIK2069 CBGUSER 000295002 EM64L-G09RevD.01 16-Apr-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 284.2267999999998 0 1 AuxInfo=1/0/N:17,23,18,13,14,21,22,15,16,8,9,19,20,10,11,4,5,12,6,7,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.1/rA:41O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s1s2s3;s5;s5;s6;s6;s3;s8;s9;s10;s11;s13s14;s15s16;s12;s12;s19;s20;s21s22;s4;s4;s8;s9;s10;s11;s3;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16787.inp" -scrdir="/scratch/" chk=000295002.chk nprocshared=4 mem=3GB #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 000295002 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 16 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 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 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 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 7 4 6 7 7 12 30 5 24 25 8 9 10 11 13 26 14 27 15 28 16 29 19 20 17 31 17 32 18 33 18 34 35 36 21 37 22 38 23 39 23 40 41 1.2169 1.4882 1.44 1.4338 1.4155 1.4325 1.025 1.5119 1.1162 1.1225 1.4033 1.4015 1.4098 1.4094 1.3975 1.0888 1.3976 1.0915 1.394 1.0924 1.3958 1.09 1.4118 1.4051 1.3986 1.0892 1.3985 1.0897 1.3994 1.0905 1.3967 1.0898 1.0888 1.0868 1.395 1.0864 1.3954 1.0949 1.3986 1.0897 1.3987 1.0904 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 7 7 12 2 2 2 5 5 24 4 4 8 2 2 10 1 1 2 5 5 13 5 5 14 6 6 15 6 6 16 3 3 19 8 8 17 9 9 17 10 10 18 11 11 18 13 13 14 15 15 16 12 12 21 12 12 22 19 19 23 20 20 23 21 21 22 2 2 2 3 3 3 4 4 4 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 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 4 4 7 7 4 4 6 6 12 12 30 30 7 7 30 30 2 2 24 24 25 25 4 4 9 9 4 4 8 8 2 2 11 11 2 2 10 10 5 5 26 26 5 5 27 27 6 6 28 28 6 6 29 29 3 3 20 20 3 3 19 19 8 8 31 31 9 9 32 32 10 10 33 33 11 11 34 34 12 12 37 37 12 12 38 38 19 19 39 39 20 20 40 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 12 12 12 12 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 5 24 25 5 24 25 10 11 10 11 1 3 1 3 1 2 1 2 19 20 19 20 8 9 8 9 8 9 13 26 13 26 14 27 14 27 15 28 15 28 16 29 16 29 17 31 17 31 17 32 17 32 18 33 18 33 18 34 18 34 21 37 21 37 22 38 22 38 14 35 14 35 13 35 13 35 16 36 16 36 15 36 15 36 23 39 23 39 23 40 23 40 22 41 22 41 21 41 21 41 92.8147 -142.5059 -28.6615 -85.0517 39.6277 153.4722 -158.4569 20.5833 19.4003 -161.5595 -156.0438 23.275 26.1233 -154.5579 9.1348 -170.1699 -165.0095 15.6858 -175.2206 5.7918 -0.8787 -179.8662 133.8103 -47.5411 10.6386 -170.7128 -104.4246 74.224 178.8122 -0.5361 0.1473 -179.201 -179.0291 1.1045 -0.387 179.7466 179.088 -2.6071 0.046 178.351 -178.9585 1.6561 0.0925 -179.2929 0.1789 -179.7621 179.533 -0.408 0.3018 -179.7739 -179.8315 0.0928 -0.3195 179.6285 -178.6478 1.3002 0.0397 -179.7918 179.432 -0.3994 -178.7918 1.4734 0.2226 -179.5122 178.7003 -1.8564 -0.2502 179.1931 -0.2652 179.8316 179.6757 -0.2276 0.0246 179.9278 -179.8996 0.0037 0.4502 -179.9069 -179.4976 0.1453 -0.3083 -179.9508 179.5221 -0.1203 -0.0171 -179.9566 179.7208 -0.2187 0.0734 179.9849 -179.3728 0.5386 -0.1577 179.9892 179.7815 -0.0715 0.1295 179.9826 -179.7814 0.0717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 246 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 13229 LenP2D= 41782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.61D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00436 0.00897 0.00923 0.01064 0.01382 0.01471 0.01511 0.01776 0.01844 0.01940 0.01974 0.02012 0.02047 0.02063 0.02070 0.02083 0.02094 0.02104 0.02107 0.02108 0.02109 0.02110 0.02111 0.02114 0.02115 0.02117 0.02120 0.02129 0.02133 0.02135 0.02139 0.02140 0.02171 0.02241 0.05282 0.05785 0.06419 0.10370 0.13408 0.15095 0.15803 0.15973 0.15992 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16008 0.16017 0.16033 0.16066 0.21752 0.21925 0.21993 0.22000 0.22021 0.22045 0.22431 0.22837 0.23282 0.23607 0.23891 0.24509 0.24632 0.25085 0.25164 0.30039 0.31169 0.31569 0.32016 0.32684 0.34486 0.34567 0.34600 0.34731 0.34770 0.34798 0.34836 0.34841 0.34867 0.34894 0.34946 0.34961 0.35087 0.35185 0.35236 0.36648 0.38696 0.38917 0.40896 0.41190 0.41429 0.41607 0.41672 0.41805 0.42605 0.43556 0.43619 0.44712 0.45100 0.45186 0.45301 0.45695 0.45739 0.46007 0.46046 0.46162 0.46544 0.47104 0.50751 0.59082 0.77952 RFO step: Lambda=-3.60070682D-08. 1 2 0.00100574 0.00000051 0.00000029 0.00000001 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 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 D98 D99 D100 2.39146 2.80503 2.72929 2.69216 2.64849 2.68954 1.93595 2.89864 2.09385 2.08413 2.67866 2.68002 2.68197 2.67962 2.67330 2.07475 2.66760 2.07085 2.66409 2.06605 2.66935 2.07082 2.68938 2.68544 2.67048 2.07043 2.67513 2.07046 2.67395 2.07062 2.66945 2.07061 2.07022 2.06970 2.66248 2.07550 2.66817 2.06181 2.67340 2.07088 2.67144 2.07132 2.06958 2.08237 2.11857 2.07706 2.22402 2.04774 2.00547 2.00271 1.92373 1.86747 1.91316 1.88503 1.86594 2.09513 2.10852 2.07910 2.09790 2.10476 2.08037 2.13507 2.16238 1.98569 2.10467 2.08857 2.08990 2.10021 2.08385 2.09912 2.09661 2.08705 2.09926 2.10040 2.09955 2.08273 2.03771 2.16065 2.08474 2.09379 2.09265 2.09673 2.09942 2.09083 2.09292 2.10627 2.08230 2.09460 2.10165 2.08412 2.09728 2.08913 2.09722 2.09683 2.08083 2.10102 2.10130 2.10265 2.08840 2.09213 2.08248 2.08404 2.11658 2.09986 2.08489 2.09844 2.11900 2.07312 2.09106 2.07762 2.10176 2.10380 1.95395 -2.15954 -0.13676 -1.29811 0.87159 2.89437 -2.42489 0.69723 0.82452 -2.33655 -2.85162 0.27992 0.17984 -2.97181 0.13051 -3.00084 -2.88738 0.26445 -3.07501 0.08037 -0.05457 3.10082 2.46400 -0.70920 0.28872 -2.88448 -1.73826 1.37172 3.10085 -0.03153 -0.00966 3.14115 -3.10240 0.04389 0.00787 -3.12903 3.11359 -0.05231 -0.00880 3.10849 -3.10065 0.07525 0.02166 -3.08563 0.00568 -3.13964 3.13806 -0.00726 -0.00213 3.14150 3.13473 -0.00483 -0.00964 3.13667 -3.12675 0.01956 -0.01624 -3.14008 3.09138 -0.03246 -3.12531 0.01887 0.00312 -3.13589 3.12134 -0.03395 -0.00611 3.12178 0.00018 3.13758 -3.13768 -0.00028 -0.00194 -3.13934 3.13761 0.00021 0.01518 -3.13574 -3.13117 0.00111 -0.00224 -3.13451 3.12147 -0.01081 0.00179 -3.14012 3.14079 -0.00111 0.00432 -3.14103 -3.12330 0.01453 -0.00362 3.14077 3.13829 -0.00051 0.00055 3.13935 -3.13724 0.00155 0.00003 0.00007 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00024 0.00010 0.00003 -0.00011 -0.00006 0.00004 -0.00011 0.00000 0.00000 -0.00010 0.00022 0.00013 0.00005 0.00006 -0.00005 -0.00005 -0.00002 -0.00003 0.00007 0.00007 0.00008 0.00025 -0.00002 -0.00003 0.00000 0.00005 0.00003 -0.00001 -0.00003 -0.00002 -0.00001 0.00007 0.00003 0.00001 0.00008 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00006 0.00000 0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00005 0.00004 -0.00004 -0.00005 -0.00004 0.00007 -0.00004 0.00001 -0.00024 0.00019 0.00002 0.00007 0.00013 -0.00011 -0.00002 -0.00010 0.00011 -0.00001 0.00003 -0.00003 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00004 0.00003 0.00002 -0.00007 0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00004 -0.00005 -0.00003 0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00003 0.00003 0.00000 -0.00002 -0.00005 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00065 0.00087 0.00082 0.00003 0.00026 0.00021 0.00013 -0.00005 0.00072 0.00054 -0.00005 0.00033 -0.00067 -0.00028 0.00017 -0.00023 0.00030 -0.00010 0.00095 0.00119 0.00081 0.00106 -0.00119 -0.00119 -0.00131 -0.00132 -0.00151 -0.00151 0.00011 0.00010 0.00011 0.00010 -0.00013 -0.00004 -0.00012 -0.00003 -0.00005 -0.00008 0.00013 0.00010 0.00013 0.00007 -0.00005 -0.00012 -0.00002 -0.00005 -0.00001 -0.00004 0.00004 0.00003 -0.00005 -0.00006 -0.00005 -0.00007 -0.00002 -0.00005 -0.00012 0.00004 -0.00005 0.00011 0.00032 0.00036 0.00008 0.00013 -0.00028 -0.00056 -0.00003 -0.00031 -0.00006 -0.00001 -0.00003 0.00002 0.00005 0.00000 0.00006 0.00001 -0.00011 0.00001 -0.00009 0.00003 0.00020 0.00008 0.00003 -0.00009 -0.00009 0.00003 -0.00013 -0.00002 -0.00002 -0.00009 0.00026 0.00020 0.00003 0.00006 -0.00008 -0.00006 0.00002 0.00000 0.00009 0.00006 2.39154 2.80529 2.72928 2.69213 2.64849 2.68959 1.93598 2.89863 2.09382 2.08411 2.67866 2.68009 2.68199 2.67963 2.67338 2.07473 2.66759 2.07084 2.66409 2.06606 2.66938 2.07082 2.68938 2.68545 2.67045 2.07044 2.67519 2.07046 2.67399 2.07061 2.66943 2.07062 2.07022 2.06970 2.66252 2.07548 2.66818 2.06181 2.67340 2.07088 2.67147 2.07132 2.06959 2.08231 2.11860 2.07701 2.22398 2.04770 2.00554 2.00267 1.92374 1.86723 1.91335 1.88505 1.86601 2.09527 2.10841 2.07908 2.09780 2.10487 2.08036 2.13509 2.16236 1.98569 2.10469 2.08859 2.08987 2.10021 2.08384 2.09912 2.09663 2.08702 2.09927 2.10041 2.09951 2.08277 2.03773 2.16059 2.08478 2.09379 2.09264 2.09675 2.09944 2.09087 2.09288 2.10624 2.08230 2.09463 2.10164 2.08411 2.09730 2.08913 2.09725 2.09680 2.08086 2.10102 2.10128 2.10260 2.08842 2.09216 2.08249 2.08404 2.11657 2.09988 2.08490 2.09841 2.11897 2.07316 2.09105 2.07764 2.10175 2.10379 1.95460 -2.15866 -0.13593 -1.29808 0.87184 2.89458 -2.42476 0.69717 0.82525 -2.33600 -2.85167 0.28025 0.17917 -2.97210 0.13068 -3.00106 -2.88708 0.26436 -3.07407 0.08157 -0.05376 3.10188 2.46282 -0.71039 0.28741 -2.88580 -1.73977 1.37021 3.10096 -0.03143 -0.00955 3.14125 -3.10252 0.04385 0.00775 -3.12906 3.11354 -0.05239 -0.00867 3.10859 -3.10051 0.07532 0.02161 -3.08574 0.00567 -3.13969 3.13805 -0.00730 -0.00209 3.14153 3.13468 -0.00489 -0.00969 3.13660 -3.12677 0.01951 -0.01635 -3.14003 3.09133 -0.03235 -3.12498 0.01923 0.00321 -3.13576 3.12106 -0.03452 -0.00614 3.12148 0.00011 3.13757 -3.13771 -0.00026 -0.00189 -3.13934 3.13768 0.00022 0.01506 -3.13573 -3.13126 0.00114 -0.00204 -3.13444 3.12150 -0.01089 0.00170 -3.14009 3.14067 -0.00113 0.00430 -3.14112 -3.12304 0.01472 -0.00359 3.14083 3.13821 -0.00057 0.00057 3.13934 -3.13716 0.00161 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000009 0.004653 0.001006 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.988487e-08 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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 7 4 6 7 7 12 30 5 24 25 8 9 10 11 13 26 14 27 15 28 16 29 19 20 17 31 17 32 18 33 18 34 35 36 21 37 22 38 23 39 23 40 41 1.2655 1.4844 1.4443 1.4246 1.4015 1.4232 1.0245 1.5339 1.108 1.1029 1.4175 1.4182 1.4192 1.418 1.4146 1.0979 1.4116 1.0958 1.4098 1.0933 1.4126 1.0958 1.4232 1.4211 1.4132 1.0956 1.4156 1.0956 1.415 1.0957 1.4126 1.0957 1.0955 1.0952 1.4089 1.0983 1.4119 1.0911 1.4147 1.0959 1.4137 1.0961 1.0952 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 7 7 12 2 2 2 5 5 24 4 4 8 2 2 10 1 1 2 5 5 13 5 5 14 6 6 15 6 6 16 3 3 19 8 8 17 9 9 17 10 10 18 11 11 18 13 13 14 15 15 16 12 12 21 12 12 22 19 19 23 20 20 23 21 21 22 2 2 2 3 3 3 4 4 4 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 6 7 7 12 30 30 5 24 25 24 25 25 8 9 9 10 11 11 2 3 3 13 26 26 14 27 27 15 28 28 16 29 29 19 20 20 17 31 31 17 32 32 18 33 33 18 34 34 14 35 35 16 36 36 21 37 37 22 38 38 23 39 39 23 40 40 22 41 41 119.3108 121.3849 119.0067 127.4272 117.3269 114.9049 114.7471 110.2218 106.9981 109.6159 108.0044 106.9106 120.0424 120.8093 119.1239 120.2006 120.594 119.1962 122.3303 123.8955 113.7715 120.589 119.6664 119.7425 120.3329 119.3955 120.271 120.1269 119.5794 120.279 120.3441 120.2953 119.3317 116.752 123.7964 119.447 119.9656 119.9003 120.1338 120.2882 119.796 119.9157 120.6806 119.3069 120.012 120.4157 119.4113 120.1651 119.6983 120.1618 120.1395 119.2227 120.3796 120.3955 120.4728 119.6566 119.8705 119.3174 119.4069 121.271 120.3132 119.4552 120.2316 121.4097 118.781 119.8089 119.039 120.422 120.5388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 4 4 7 7 4 4 6 6 12 12 30 30 7 7 30 30 2 2 24 24 25 25 4 4 9 9 4 4 8 8 2 2 11 11 2 2 10 10 5 5 26 26 5 5 27 27 6 6 28 28 6 6 29 29 3 3 20 20 3 3 19 19 8 8 31 31 9 9 32 32 10 10 33 33 11 11 34 34 12 12 37 37 12 12 38 38 19 19 39 39 20 20 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 12 12 12 12 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 5 24 25 5 24 25 10 11 10 11 1 3 1 3 1 2 1 2 19 20 19 20 8 9 8 9 8 9 13 26 13 26 14 27 14 27 15 28 15 28 16 29 16 29 17 31 17 31 17 32 17 32 18 33 18 33 18 34 18 34 21 37 21 37 22 38 22 38 14 35 14 35 13 35 13 35 16 36 16 36 15 36 15 36 23 39 23 39 23 40 23 40 22 41 22 41 21 41 21 111.953 -123.7324 -7.8355 -74.3762 49.9383 165.8352 -138.9358 39.9482 47.2418 -133.8742 -163.3855 16.0381 10.304 -170.2724 7.4779 -171.9354 -165.4346 15.1521 -176.1852 4.6051 -3.1266 177.6637 141.1769 -40.6343 16.5426 -165.2686 -99.5952 78.5936 177.6659 -1.8063 -0.5534 179.9745 -177.7543 2.5145 0.4509 -179.2803 178.3955 -2.9972 -0.5041 178.1032 -177.6541 4.3116 1.241 -176.7933 0.3257 -179.8879 179.7974 -0.4162 -0.1222 179.9945 179.6067 -0.2766 -0.5522 179.7181 -179.1497 1.1206 -0.9303 -179.9132 177.1229 -1.86 -179.0669 1.081 0.1789 -179.6732 178.8397 -1.9454 -0.3499 178.865 0.0101 179.7701 -179.7758 -0.0158 -0.1111 -179.8712 179.772 0.012 0.8695 -179.6645 -179.4027 0.0633 -0.1284 -179.5943 178.8468 -0.6191 0.1025 -179.9155 179.9543 -0.0637 0.2478 -179.9677 -178.952 0.8325 -0.2074 179.9527 179.8107 -0.0292 0.0316 179.8713 -179.7507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.2267999999998 AuxInfo=1/0/N:17,23,18,13,14,21,22,15,16,8,9,19,20,10,11,4,5,12,6,7,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.1/rA:41O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s1s2s3;s5;s5;s6;s6;s3;s8;s9;s10;s11;s13s14;s15s16;s12;s12;s19;s20;s21s22;s4;s4;s8;s9;s10;s11;s3;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.312954 0.000000 2.317038 2.410180 0.000000 3.619946 1.488202 2.840623 0.000000 4.502766 2.508313 3.194647 1.511879 0.000000 2.853641 1.440038 3.706889 2.524377 3.385775 0.000000 1.216896 1.433825 1.415456 2.533597 3.326913 2.496882 0.000000 5.401092 3.669144 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1.9909 -3.8014 -0.3649 4.3067 -126.2959 -126.5526 -131.6662 4.6692 0.2828 2.7931 1.8757 1.6189 -3.4946 4.6692 0.2828 2.7931 -32.3624 -48.0853 7.1533 4.0586 23.5823 9.3596 27.8826 0.8303 33.9313 -4.9804 -6236.4675 -3868.9469 -590.3480 -348.2787 -97.8532 -417.8031 89.2392 -15.0714 37.4385 -1669.8557 -1277.5687 -756.9062 -55.7046 74.1325 -190.0632 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 0 284.2267999999998 AuxInfo=1/0/N:17,23,18,13,14,21,22,15,16,8,9,19,20,10,11,4,5,12,6,7,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.1/rA:41O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s1s2s3;s5;s5;s6;s6;s3;s8;s9;s10;s11;s13s14;s15s16;s12;s12;s19;s20;s21s22;s4;s4;s8;s9;s10;s11;s3;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357845 0.000000 2.354569 2.367169 0.000000 3.688984 1.484360 2.785448 0.000000 4.502354 2.542125 3.047965 1.533895 0.000000 2.816209 1.444279 3.697269 2.527504 3.587069 0.000000 1.265505 1.424631 1.401520 2.536822 3.276397 2.472041 0.000000 5.521767 3.756070 3.619714 2.557180 1.417488 4.918091 4.259984 0.000000 4.772309 3.018713 3.653538 2.567590 1.418205 3.727280 3.709863 2.444871 0.000000 2.929609 2.482411 4.293601 3.727776 4.467020 1.419236 3.016404 5.860061 4.193190 0.000000 3.975578 2.486222 4.800174 3.018304 4.260588 1.417996 3.648494 5.481754 4.572847 2.447104 0.000000 2.976712 3.736992 1.423245 4.159607 4.298502 4.986963 2.532678 4.584553 4.854655 5.432221 6.100836 0.000000 6.571413 4.935303 4.582505 3.862409 2.459948 6.037399 5.345257 1.414648 2.827713 6.804400 6.675110 5.357919 0.000000 5.950342 4.394941 4.604159 3.864622 2.454814 5.109286 4.912733 2.821092 1.411632 5.430228 5.947163 5.586193 2.446059 0.000000 4.130312 3.772176 5.690967 4.893914 5.665346 2.451564 4.379270 7.074028 5.300074 1.409774 2.818606 6.803587 7.993242 6.471636 0.000000 4.934225 3.778638 6.085993 4.380277 5.502159 2.455573 4.841345 6.762641 5.599508 2.824111 1.412559 7.352923 7.879790 6.903545 2.439131 0.000000 6.758231 5.195035 5.007264 4.375156 2.841828 6.118646 5.620851 2.448526 2.452019 6.625604 6.873933 5.816130 1.413156 1.415619 7.735544 7.942887 0.000000 5.007082 4.288049 6.468286 5.167167 6.111415 2.844157 5.145358 7.473505 5.919329 2.454666 2.451777 7.664745 8.478930 7.142796 1.414992 1.412611 8.337092 0.000000 4.372283 4.763006 2.423735 4.824149 4.604948 6.118880 3.765261 4.473412 5.196206 6.628723 7.192618 1.423160 4.971449 5.626754 8.027604 8.502469 5.528283 8.877883 0.000000 2.905766 4.457806 2.509008 5.186197 5.546773 5.474629 3.067623 5.960199 6.020988 5.727036 6.586852 1.421074 6.768449 6.817489 6.991528 7.717747 7.163822 7.903195 2.456287 0.000000 5.370621 6.091412 3.727583 6.212793 5.999559 7.406676 4.979820 5.770352 6.548339 7.837041 8.491208 2.458486 6.133553 6.867069 9.214211 9.780481 6.676316 10.111940 1.408921 2.836387 0.000000 4.266724 5.854207 3.776215 6.492430 6.741282 6.885768 4.474526 6.974685 7.213612 7.095029 7.986437 2.444982 7.649608 7.863904 8.333286 9.110469 8.071303 9.273783 2.812097 1.411936 2.437496 0.000000 5.338713 6.562109 4.265712 6.943616 6.949471 7.748055 5.277140 6.912687 7.456213 8.050347 8.850656 2.844691 7.395807 7.902498 9.360303 10.062060 7.877687 10.299497 2.449183 2.464239 1.414704 1.413667 0.000000 3.912578 2.137293 2.746385 1.108017 2.172942 3.278539 2.782224 2.642080 3.458438 4.553214 3.607854 3.933360 4.051272 4.621227 5.724834 5.011350 4.861168 5.924327 4.498627 4.957965 5.822169 6.176919 6.558410 0.000000 4.412674 2.092082 3.858945 1.102872 2.148238 2.527047 3.402172 3.116752 2.973972 3.810028 2.512336 5.239640 4.354229 4.249191 4.734646 3.772260 4.812170 4.728486 5.919851 6.202585 7.304820 7.531381 8.024968 1.776215 0.000000 5.737866 4.050761 3.779534 2.754543 2.180650 5.269789 4.489295 1.097910 3.440543 6.369024 5.683678 4.625360 2.178918 3.918996 7.586477 7.022118 3.441618 7.878258 4.451198 5.967689 5.678457 6.918814 6.814097 2.388063 3.283109 0.000000 4.370799 2.734421 3.824632 2.766041 2.176657 3.071173 3.503528 3.436627 1.095847 3.276044 4.005089 5.079315 3.923539 2.180177 4.301675 4.872990 3.446072 5.005658 5.666387 6.062377 7.008628 7.328680 7.754072 3.809385 3.037115 4.344102 0.000000 2.585717 2.702461 3.935642 4.020733 4.508729 2.177485 2.791559 5.857876 4.080940 1.093306 3.437262 4.921964 6.679819 5.186862 2.176482 3.917268 6.398105 3.445099 6.099954 5.158242 7.237347 6.468003 7.407010 4.829794 4.354462 6.445014 3.175686 0.000000 4.418580 2.723342 4.876168 2.791941 4.162883 2.186161 3.916218 5.190314 4.773791 3.444292 1.095833 6.166000 6.468131 6.135142 3.913588 2.170881 6.872016 3.438182 7.155702 6.741815 8.455683 8.108584 8.886934 3.121126 2.124753 5.205290 4.438770 4.348426 0.000000 3.228966 2.494136 1.024461 2.383650 2.230992 3.908741 2.081355 2.630110 2.959579 4.621609 4.927554 2.074406 3.561097 3.805773 6.017957 6.257929 4.060296 6.727404 2.519241 3.383417 3.925830 4.519286 4.751227 2.387809 3.481319 2.880577 3.390517 4.331536 4.909413 0.000000 7.439235 5.876368 5.312499 4.734674 3.450047 7.032850 6.210337 2.178731 3.923327 7.855055 7.614986 5.911711 1.095625 3.440932 9.057698 8.847179 2.179897 9.510451 5.299285 7.331692 6.310796 8.078151 7.653913 4.732979 5.211101 2.505496 5.019143 7.728644 7.313117 4.297478 0.000000 6.446865 5.060124 5.348037 4.740759 3.445458 5.578094 5.542274 3.916726 2.174909 5.644622 6.458009 6.277950 3.439080 1.095641 6.555247 7.257913 2.179785 7.307956 6.359230 7.414209 7.535716 8.437771 8.507633 5.587150 5.057644 5.014632 2.508484 5.317876 6.787626 4.657273 4.347089 0.000000 4.663371 4.648136 6.341738 5.829221 6.463935 3.439893 5.066777 7.878589 5.929682 2.168023 3.914282 7.346939 8.699007 6.978491 1.095726 3.434563 8.307223 2.180326 8.575320 7.426772 9.695247 8.703452 9.763149 6.685676 5.741253 8.462780 4.873077 2.497469 5.009123 6.713229 9.780152 6.910771 0.000000 5.888669 4.655360 6.961400 5.048106 6.208339 3.443492 5.763904 7.375752 6.403314 3.919752 2.171652 8.232042 8.513911 7.683402 3.435913 1.095722 8.651174 2.179822 9.351766 8.608203 10.633689 9.989794 10.931382 5.569983 4.286996 7.544625 5.754440 5.012838 2.487645 7.091198 9.431676 8.069006 4.345925 0.000000 7.730857 6.261646 5.955189 5.470622 3.937340 7.156366 6.628693 3.442474 3.444245 7.577991 7.923111 6.637118 2.180106 2.182084 8.650255 8.946729 1.095514 9.284453 6.203110 7.971591 7.224222 8.777394 8.465742 5.936142 5.883872 4.347488 4.350949 7.292031 7.941144 5.023229 2.513617 2.512108 9.153925 9.651069 0.000000 5.998674 5.383237 7.549738 6.231961 7.147651 3.939393 6.215277 8.506466 6.891166 3.446799 3.445356 8.723883 9.478883 8.057086 2.183861 2.181884 9.282258 1.095237 9.952927 8.904136 11.171904 10.255472 11.319107 6.985222 5.729500 8.921350 5.948054 4.349774 4.342217 7.817577 10.513895 8.141815 2.516948 2.517379 10.196811 0.000000 4.875759 4.739691 2.626466 4.494962 4.004806 6.152224 4.024337 3.623324 4.638559 6.763095 7.165076 2.185973 3.976091 4.915416 8.172449 8.510055 4.619953 8.961929 1.098307 3.450787 2.175478 3.910402 3.442907 4.189219 5.557624 3.627781 5.288110 6.300548 7.059624 2.268669 4.226086 5.719368 8.773083 9.324816 5.263274 10.048859 0.000000 2.199078 4.177918 2.758497 5.158511 5.738438 4.959172 2.778735 6.369394 6.150083 5.094118 6.045953 2.175425 7.287901 7.092268 6.258477 7.062112 7.616662 7.163344 3.442589 1.091064 3.927320 2.187076 3.456389 5.025259 6.078920 6.413937 6.008689 4.565295 6.298695 3.760724 7.954464 7.636357 6.658250 7.957185 8.484292 8.118862 4.348587 0.000000 6.402527 6.927198 4.592105 6.879435 6.496670 8.287687 5.915576 6.052173 7.044108 8.757211 9.348487 3.447059 6.215600 7.182088 10.149817 10.667287 6.791912 11.036893 2.168974 3.932207 1.095860 3.435278 2.182535 6.458974 7.956255 5.928470 7.620850 8.158301 9.260783 4.602532 6.214772 7.851206 10.639794 11.502706 7.207933 12.107049 2.494805 5.023097 0.000000 4.698331 6.557851 4.666661 7.330518 7.689296 7.449705 5.150711 8.003586 8.124971 7.551122 8.524512 3.432891 8.714756 8.822183 8.692419 9.557279 9.103277 9.641561 3.908175 2.164540 3.432837 1.096097 2.177255 7.026860 8.329782 7.941354 8.144725 6.915993 8.695671 5.492037 9.165983 9.348851 8.987189 10.429087 9.814377 10.568700 5.006479 2.506218 4.345278 0.000000 6.352983 7.653313 5.360727 8.027172 8.006604 8.824511 6.356638 7.901346 8.500331 9.093624 9.922883 3.939861 8.309893 8.877927 10.383365 11.122158 8.790675 11.339719 3.442819 3.455071 2.184004 2.184313 1.095175 7.611719 9.107406 7.772567 8.812683 8.423543 9.952463 5.825093 8.487589 9.455728 10.747979 11.987613 9.309022 12.346238 4.348586 4.361299 2.521027 2.515040 0.000000 0.3160037 0.1842643 0.1281140 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= 256 256 257 257 257 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 13209 LenP2D= 41577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.44D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 255 256 256 256 256 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -955.966873830978 -955.890925366393 0.075948464585 -956.245788664967 -0.354863298574 -956.252308009462 -0.006519344494 -956.339534199524 -0.087226190063 -956.384911337691 -0.045377138166 -956.385766269260 -0.000854931569 -956.386085694655 -0.000319425395 -956.386104480413 -0.000018785757 -956.385966517662 0.000137962750 -956.385976197784 -0.000009680122 -956.385971121913 0.000005075871 -956.385977194040 -0.000006072126 -956.385977403729 -0.000000209689 -956.385977406321 -0.000000002592 -956.385977406560 -0.000000000239 -956.385977406550 0.000000000010 -956.385977407 17 9.523015178240e+02 -5.759310013220e+03 2.083080396563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 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. 7.83291650e-01 -1.49557233e+00 -1.43581407e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 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 1 -0.027975600 0.059308412 0.011800365 0.001500590 -0.008710597 -0.001730518 0.002702938 0.005337112 -0.002334542 -0.000507058 0.008230933 -0.012238430 -0.004587962 0.003307228 -0.009832719 -0.012776822 -0.009391998 -0.006919580 0.026446942 -0.056592377 -0.012314387 -0.003035689 -0.001272522 -0.003012525 0.004440770 0.008022198 0.004828398 -0.008855871 0.000737486 0.006312982 -0.000583564 -0.002756995 -0.003381434 0.020736638 -0.003565725 -0.002031645 -0.003076620 -0.011548580 -0.001570673 0.005926746 0.002812803 0.008026444 -0.000729811 0.005660040 0.007018617 0.009624130 0.000182987 -0.005051997 0.001891606 -0.009466568 0.005443111 0.007340286 0.008141500 0.003142065 0.001198666 0.001449226 -0.000097949 0.002797884 0.015762498 -0.002407508 -0.003735368 -0.010630462 0.001451286 -0.006650454 0.004829189 -0.000127123 -0.011368505 -0.000041816 0.001029287 0.003557473 0.000053842 0.006060096 -0.012324486 -0.002283806 0.006430490 -0.003249569 0.000336855 -0.005165213 0.000257502 0.002080274 0.000373370 0.001791672 -0.000726836 -0.001058602 0.003147200 0.001488157 -0.001245645 0.001808539 0.002274310 -0.000337571 -0.001598025 -0.004195342 -0.000810273 0.002361724 0.000390587 0.003248194 -0.000926422 0.001955593 0.002824770 0.003615933 0.000012986 -0.002053006 0.000904796 -0.003746751 0.002629261 0.004127650 0.003906506 0.001344900 0.005499920 -0.004991516 -0.000086764 -0.000376979 -0.004492597 0.000824270 -0.001587844 -0.003952623 0.000546698 -0.001938427 0.003032541 -0.000171254 -0.005794529 -0.000946149 0.000644754 0.059308412 0.009817058 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -956.398646159741 -956.398689700241 -0.000043540500 -956.398689286375 0.000000413866 -956.398689896859 -0.000000610484 -956.398689943457 -0.000000046598 -956.398689951461 -0.000000008004 -956.398689952061 -0.000000000600 -956.398689952066 -0.000000000005 -956.398689952062 0.000000000004 -956.398689952 9 9.514455946653e+02 -5.731117071177e+03 2.069531268237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.728508 -14.040599 -14.034362 -10.026980 -9.957453 -9.951118 -9.949595 -9.934582 -9.925221 -9.924626 -9.922927 -9.922628 -9.920859 -9.909384 -9.908911 -9.906395 -9.904606 -9.904086 -9.903148 -9.902810 -9.898650 -9.895799 -9.891103 -0.961018 -0.872449 -0.853922 -0.795397 -0.773162 -0.760973 -0.716752 -0.691662 -0.685072 -0.677811 -0.669681 -0.663157 -0.637746 -0.586743 -0.565196 -0.560168 -0.552349 -0.543764 -0.535556 -0.508494 -0.495505 -0.480720 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0.396256 0.400333 0.403507 0.407791 0.410218 0.410893 0.414173 0.419234 0.426806 0.430410 0.436106 0.444796 0.448975 0.453745 0.460155 0.467053 0.477275 0.481077 0.487465 0.495835 0.499425 0.512909 0.525414 0.525626 0.543005 0.578913 0.586520 0.594728 0.602307 0.608681 0.614228 0.624509 0.626766 0.635141 0.636763 0.643387 0.647873 0.663441 0.671395 0.679894 0.692512 0.707439 0.712341 0.715380 0.739036 0.745706 0.786556 0.814489 0.826537 0.873335 0.882330 0.896493 0.899315 0.909245 0.921154 0.922136 0.928749 0.942602 0.949420 0.972290 0.976669 0.982542 0.984733 0.999320 1.014035 1.033706 1.041745 1.054782 1.056391 1.076652 1.098743 1.113238 1.128431 1.142003 1.146086 1.169998 1.196481 1.206495 1.245434 1.266139 1.277274 1.297325 1.332756 1.356585 1.364340 1.402335 1.447349 1.482823 1.494824 1.511473 1.557805 1.740062 22.280483 22.313833 22.335773 22.427868 22.521670 22.538368 22.546263 22.556962 22.562886 22.564792 22.608248 22.634256 22.640268 22.652226 22.671616 22.680166 22.686201 22.762511 22.771746 22.779120 31.523538 31.556820 41.577292 29.117099 22.046057 22.044203 15.959126 15.956889 15.956852 15.957333 15.954613 15.954742 15.955925 15.955787 15.956105 15.954482 15.954621 15.955834 15.955827 15.956155 15.954531 15.955062 15.955854 15.955889 15.956235 15.954604 2.304626 2.153492 1.925452 1.502564 1.523419 1.560427 1.594547 1.607884 1.660992 1.602218 1.606316 1.714439 1.651194 1.659218 1.422071 1.424620 1.474269 1.525164 1.570419 1.557493 1.367828 1.109472 1.224363 1.254434 1.280091 1.307028 1.446650 1.298575 1.344055 1.288671 1.341112 1.221905 1.410507 1.310066 1.224402 1.357520 1.357241 1.251036 2.028786 1.177069 1.075955 1.245057 1.406462 1.318263 1.381180 1.421650 1.358601 1.375248 1.371106 1.503536 1.145619 1.211882 1.200725 1.144214 2.318997 1.734628 1.544220 1.421399 1.361719 1.611863 1.400234 1.372380 1.584930 2.078762 1.556591 1.350063 1.420392 1.654877 1.264782 1.529964 1.477134 1.454335 1.509371 1.206541 1.343796 1.261694 1.134609 1.369084 1.214863 1.216373 1.397452 1.284455 1.322579 1.600619 1.851397 1.372849 1.328664 1.439968 1.287726 1.708658 1.480319 1.143339 1.152035 1.302241 1.168750 1.278777 1.280262 1.382675 1.330930 1.372767 1.415450 1.356001 1.411125 1.453276 1.548944 1.456118 1.546025 1.790634 1.562970 1.534757 2.103497 1.408868 1.451206 1.547380 1.765942 1.647295 1.640507 1.817715 1.721913 1.695852 1.661211 1.930013 1.817203 1.561874 1.666434 1.694775 1.604849 1.636993 1.678020 1.823111 1.649267 1.830604 1.586809 1.942510 1.825658 2.001536 1.812019 2.080806 2.046268 1.938152 2.219999 2.009586 1.993224 1.750810 1.898189 2.076366 1.760796 2.048527 1.814321 2.016445 2.310632 2.633267 2.129162 2.150081 2.249633 2.156305 2.281234 3.153912 2.108835 2.956648 3.240328 2.124360 2.163553 1.923646 2.063106 1.926896 2.071376 2.152228 2.483786 2.716622 2.559050 2.902363 2.463858 2.501169 2.579131 2.581186 2.521602 2.717633 2.673884 2.861691 2.878547 2.901960 2.868420 2.921954 2.920103 2.938982 2.890052 2.868287 2.876938 2.944441 2.863694 2.975870 2.874431 2.945254 3.065728 2.988696 3.034315 2.951225 2.711560 2.703821 2.667192 2.580191 2.698993 2.566814 2.597253 2.613962 2.718243 2.677441 2.849020 2.702154 2.760638 2.935585 2.907787 3.078783 3.387979 3.151381 2.981307 3.177266 4.105867 5.115358 57.408878 57.407189 57.407709 57.394722 57.409523 57.406373 57.406872 57.408462 57.406039 57.406154 57.402210 57.391085 57.391946 57.390260 57.396642 57.396777 57.396058 57.381808 57.381724 57.381249 80.070638 80.071235 105.844252 9.514455946653D+02 PT7472.100S 2018-04-16T22:46:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O 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 H -0.239317 -0.283928 -0.504673 -0.628822 0.507056 0.493268 0.200151 -0.471285 -0.365834 -0.346508 -0.361903 0.476613 -0.223538 -0.235833 -0.234450 -0.252913 -0.243232 -0.258697 -0.459095 -0.327981 -0.200425 -0.231274 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1.11324 1.12843 1.14200 1.14609 1.17000 1.19648 1.20649 1.24543 1.26614 1.27727 1.29732 1.33276 1.35659 1.36434 1.40234 1.44735 1.48282 1.49482 1.51147 1.55780 1.74006 22.28048 22.31383 22.33577 22.42787 22.52167 22.53837 22.54626 22.55696 22.56289 22.56479 22.60825 22.63426 22.64027 22.65223 22.67162 22.68017 22.68620 22.76251 22.77175 22.77912 31.52354 31.55682 41.57729 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.72851 -14.04060 -14.03436 -10.02698 -9.95745 -9.95112 -9.94959 -9.93458 -9.92522 -9.92463 -9.92293 -9.92263 -9.92086 -9.90938 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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 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 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1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|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 1.13249 0.85920 0.97015 0.86352 1.24661 1.07000 1.07178 0.39928 0.25935 0.39337 1.15914 0.83108 0.80678 0.76230 0.95187 0.97831 1.15775 0.11947 0.16176 0.38911 1.15908 0.83114 0.81634 0.76379 0.97077 0.98338 1.17974 0.15483 0.14135 0.48288 1.17427 0.81410 0.72481 0.72819 0.95333 0.81157 0.88820 0.25369 0.07761 0.16035 1.17440 0.81391 0.75409 0.40532 0.78781 0.90038 0.89583 0.17087 -0.15543 -0.17821 1.17440 0.81406 0.76418 0.31718 0.82450 0.81869 0.92059 0.00824 -0.00689 -0.14027 1.17445 0.81433 0.78749 0.15869 0.84236 0.85830 0.79776 0.13439 0.07462 0.15263 1.17438 0.81406 0.74956 0.55285 0.78843 0.91196 0.91553 0.25479 0.05386 0.22125 1.17439 0.81400 0.75195 0.56086 0.77120 0.94207 0.89877 0.21522 0.15622 0.06834 1.17438 0.81404 0.75526 0.53151 0.86889 0.85522 0.89133 0.16359 0.13379 0.16144 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6632 -3.9017 -0.6216 4.7647 -129.5551 -125.4254 -127.6655 7.3618 -0.5179 1.6086 -2.0064 2.1232 -0.1168 7.3618 -0.5179 1.6086 -54.4042 -56.6265 7.9702 19.5939 35.6332 0.9575 38.9350 2.8834 21.2815 -10.2111 -5915.9944 -4279.5991 -673.5356 -504.6684 -93.7521 -521.5682 159.6076 12.4253 120.4438 -1630.1727 -1204.1877 -817.9923 -1.5431 57.5849 -230.4141 0 -956.39869 5.123E-9 1.745E-5 -1.4917108,1.5785655,-0.0868547,5.4732819,-0.3850537,1.1959434 C01 [X(C20H18N2O1)] 1.0477926 -1.5350625 -0.244548 @ -0.000007017 0.000019433 0.000025001 -0.000011071 0.000044877 0.000068190 0.000013538 0.000004096 0.000011973 0.000006340 -0.000086435 -0.000049298 -0.000010543 0.000003265 -0.000028183 -0.000002326 -0.000010930 -0.000042585 0.000001755 -0.000007250 -0.000051804 -0.000004077 0.000016664 -0.000014921 0.000016220 0.000007698 0.000016958 0.000004290 0.000004589 0.000008628 0.000001812 0.000003564 -0.000011225 -0.000043083 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-0.000006372 0.000003521 0.000007590 -0.000001732 0.000001156 0.000006522 -0.000003110 0.000005070 0.000006789 284.2267999999998 AuxInfo=1/0/N:17,23,18,13,14,21,22,15,16,8,9,19,20,10,11,4,5,12,6,7,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.1/rA:41O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s1s2s3;s5;s5;s6;s6;s3;s8;s9;s10;s11;s13s14;s15s16;s12;s12;s19;s20;s21s22;s4;s4;s8;s9;s10;s11;s3;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000295002 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2267999999998 0 1 AuxInfo=1/0/N:17,23,18,13,14,21,22,15,16,8,9,19,20,10,11,4,5,12,6,7,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.1/rA:41O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s1s2s3;s5;s5;s6;s6;s3;s8;s9;s10;s11;s13s14;s15s16;s12;s12;s19;s20;s21s22;s4;s4;s8;s9;s10;s11;s3;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17613.inp" -scrdir="/scratch/" chk=000295002-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 000295002 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 16 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 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 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 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 (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| 0.000163 0.000047 0.099195 0.027020 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.113034e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1753.7415064673 266 624 266 80 80 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 41 41 41 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 0 284.2267999999998 AuxInfo=1/0/N:17,23,18,13,14,21,22,15,16,8,9,19,20,10,11,4,5,12,6,7,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.1/rA:41O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s1s2s3;s5;s5;s6;s6;s3;s8;s9;s10;s11;s13s14;s15s16;s12;s12;s19;s20;s21s22;s4;s4;s8;s9;s10;s11;s3;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357845 0.000000 2.354568 2.367169 0.000000 3.688984 1.484360 2.785448 0.000000 4.502354 2.542125 3.047965 1.533895 0.000000 2.816209 1.444279 3.697269 2.527504 3.587069 0.000000 1.265505 1.424631 1.401519 2.536823 3.276398 2.472042 0.000000 5.521767 3.756069 3.619714 2.557180 1.417488 4.918092 4.259984 0.000000 4.772309 3.018712 3.653538 2.567590 1.418205 3.727280 3.709863 2.444871 0.000000 2.929609 2.482412 4.293601 3.727776 4.467021 1.419236 3.016405 5.860061 4.193190 0.000000 3.975578 2.486222 4.800173 3.018304 4.260588 1.417996 3.648494 5.481754 4.572847 2.447104 0.000000 2.976712 3.736992 1.423245 4.159607 4.298502 4.986963 2.532678 4.584553 4.854654 5.432221 6.100835 0.000000 6.571413 4.935303 4.582505 3.862409 2.459948 6.037400 5.345258 1.414648 2.827714 6.804401 6.675110 5.357919 0.000000 5.950342 4.394941 4.604159 3.864622 2.454814 5.109287 4.912733 2.821091 1.411632 5.430228 5.947163 5.586192 2.446060 0.000000 4.130312 3.772177 5.690967 4.893914 5.665346 2.451564 4.379270 7.074028 5.300074 1.409774 2.818607 6.803587 7.993243 6.471635 0.000000 4.934225 3.778638 6.085993 4.380277 5.502159 2.455573 4.841344 6.762641 5.599508 2.824110 1.412559 7.352922 7.879790 6.903545 2.439131 0.000000 6.758231 5.195035 5.007264 4.375157 2.841828 6.118647 5.620851 2.448526 2.452020 6.625604 6.873933 5.816130 1.413157 1.415619 7.735544 7.942887 0.000000 5.007081 4.288050 6.468285 5.167167 6.111415 2.844157 5.145358 7.473505 5.919329 2.454665 2.451778 7.664744 8.478930 7.142796 1.414992 1.412612 8.337092 0.000000 4.372284 4.763006 2.423735 4.824149 4.604948 6.118880 3.765261 4.473411 5.196206 6.628723 7.192618 1.423161 4.971449 5.626753 8.027605 8.502469 5.528283 8.877883 0.000000 2.905766 4.457806 2.509009 5.186198 5.546773 5.474630 3.067623 5.960198 6.020989 5.727037 6.586853 1.421074 6.768449 6.817489 6.991529 7.717747 7.163822 7.903195 2.456287 0.000000 5.370622 6.091412 3.727584 6.212794 5.999559 7.406677 4.979820 5.770353 6.548339 7.837042 8.491209 2.458487 6.133553 6.867069 9.214212 9.780481 6.676316 10.111940 1.408922 2.836386 0.000000 4.266724 5.854207 3.776215 6.492430 6.741282 6.885768 4.474526 6.974685 7.213612 7.095030 7.986437 2.444982 7.649608 7.863904 8.333286 9.110469 8.071303 9.273783 2.812097 1.411936 2.437495 0.000000 5.338713 6.562109 4.265713 6.943617 6.949472 7.748056 5.277140 6.912688 7.456213 8.050348 8.850657 2.844692 7.395808 7.902498 9.360304 10.062060 7.877687 10.299497 2.449184 2.464239 1.414705 1.413667 0.000000 3.912577 2.137293 2.746385 1.108017 2.172942 3.278539 2.782224 2.642080 3.458438 4.553214 3.607854 3.933359 4.051272 4.621227 5.724835 5.011350 4.861168 5.924327 4.498627 4.957965 5.822170 6.176919 6.558410 0.000000 4.412673 2.092081 3.858945 1.102871 2.148238 2.527047 3.402172 3.116752 2.973972 3.810028 2.512335 5.239639 4.354230 4.249191 4.734646 3.772259 4.812171 4.728485 5.919850 6.202585 7.304820 7.531380 8.024968 1.776215 0.000000 5.737865 4.050760 3.779534 2.754543 2.180650 5.269789 4.489295 1.097910 3.440543 6.369024 5.683678 4.625360 2.178918 3.918996 7.586477 7.022118 3.441618 7.878258 4.451198 5.967689 5.678457 6.918814 6.814097 2.388063 3.283110 0.000000 4.370798 2.734421 3.824632 2.766041 2.176658 3.071173 3.503529 3.436627 1.095847 3.276044 4.005090 5.079315 3.923540 2.180177 4.301675 4.872990 3.446073 5.005657 5.666387 6.062378 7.008628 7.328680 7.754073 3.809385 3.037115 4.344102 0.000000 2.585717 2.702461 3.935641 4.020733 4.508730 2.177485 2.791560 5.857875 4.080940 1.093306 3.437263 4.921964 6.679819 5.186861 2.176482 3.917268 6.398105 3.445099 6.099954 5.158242 7.237347 6.468003 7.407011 4.829794 4.354462 6.445014 3.175686 0.000000 4.418579 2.723342 4.876167 2.791941 4.162882 2.186161 3.916218 5.190313 4.773790 3.444292 1.095832 6.166000 6.468130 6.135141 3.913588 2.170881 6.872016 3.438183 7.155702 6.741815 8.455683 8.108584 8.886934 3.121126 2.124753 5.205290 4.438770 4.348426 0.000000 3.228966 2.494135 1.024461 2.383650 2.230992 3.908741 2.081354 2.630110 2.959579 4.621609 4.927553 2.074406 3.561097 3.805773 6.017956 6.257928 4.060296 6.727403 2.519241 3.383417 3.925831 4.519286 4.751228 2.387808 3.481318 2.880577 3.390517 4.331535 4.909412 0.000000 7.439234 5.876367 5.312499 4.734674 3.450047 7.032850 6.210337 2.178731 3.923327 7.855056 7.614986 5.911711 1.095624 3.440931 9.057697 8.847179 2.179897 9.510451 5.299284 7.331692 6.310797 8.078151 7.653913 4.732979 5.211101 2.505496 5.019143 7.728644 7.313117 4.297478 0.000000 6.446864 5.060124 5.348037 4.740760 3.445458 5.578094 5.542275 3.916725 2.174909 5.644623 6.458009 6.277949 3.439081 1.095641 6.555247 7.257913 2.179785 7.307956 6.359230 7.414209 7.535716 8.437771 8.507634 5.587150 5.057644 5.014632 2.508484 5.317876 6.787625 4.657273 4.347089 0.000000 4.663370 4.648136 6.341737 5.829221 6.463935 3.439893 5.066777 7.878588 5.929682 2.168022 3.914282 7.346938 8.699007 6.978490 1.095725 3.434564 8.307223 2.180326 8.575320 7.426772 9.695247 8.703451 9.763149 6.685676 5.741253 8.462780 4.873076 2.497468 5.009124 6.713228 9.780152 6.910771 0.000000 5.888668 4.655359 6.961399 5.048105 6.208339 3.443491 5.763903 7.375751 6.403313 3.919751 2.171652 8.232042 8.513911 7.683402 3.435913 1.095721 8.651174 2.179823 9.351766 8.608203 10.633689 9.989793 10.931382 5.569983 4.286995 7.544624 5.754439 5.012838 2.487645 7.091197 9.431676 8.069006 4.345925 0.000000 7.730856 6.261645 5.955190 5.470622 3.937340 7.156366 6.628694 3.442473 3.444245 7.577991 7.923111 6.637118 2.180106 2.182084 8.650254 8.946730 1.095514 9.284453 6.203110 7.971591 7.224222 8.777394 8.465743 5.936142 5.883873 4.347488 4.350949 7.292031 7.941144 5.023230 2.513617 2.512108 9.153925 9.651068 0.000000 5.998673 5.383237 7.549737 6.231961 7.147651 3.939393 6.215277 8.506466 6.891166 3.446799 3.445356 8.723882 9.478884 8.057086 2.183861 2.181884 9.282258 1.095237 9.952927 8.904136 11.171904 10.255471 11.319107 6.985222 5.729499 8.921351 5.948054 4.349774 4.342217 7.817577 10.513895 8.141816 2.516949 2.517379 10.196811 0.000000 4.875759 4.739690 2.626467 4.494962 4.004806 6.152224 4.024336 3.623324 4.638559 6.763095 7.165076 2.185973 3.976091 4.915416 8.172449 8.510054 4.619953 8.961929 1.098307 3.450787 2.175478 3.910402 3.442907 4.189219 5.557624 3.627781 5.288110 6.300547 7.059624 2.268669 4.226086 5.719368 8.773082 9.324815 5.263274 10.048859 0.000000 2.199078 4.177918 2.758497 5.158511 5.738438 4.959173 2.778735 6.369394 6.150083 5.094118 6.045953 2.175424 7.287901 7.092268 6.258478 7.062112 7.616661 7.163344 3.442589 1.091064 3.927320 2.187076 3.456390 5.025259 6.078920 6.413937 6.008689 4.565296 6.298696 3.760724 7.954464 7.636357 6.658250 7.957185 8.484293 8.118862 4.348586 0.000000 6.402527 6.927198 4.592105 6.879436 6.496670 8.287687 5.915576 6.052173 7.044109 8.757212 9.348487 3.447059 6.215600 7.182088 10.149817 10.667287 6.791912 11.036893 2.168974 3.932207 1.095860 3.435277 2.182535 6.458974 7.956254 5.928470 7.620850 8.158301 9.260783 4.602532 6.214772 7.851206 10.639794 11.502706 7.207933 12.107049 2.494805 5.023096 0.000000 4.698332 6.557851 4.666661 7.330518 7.689296 7.449706 5.150711 8.003586 8.124971 7.551122 8.524513 3.432891 8.714756 8.822183 8.692419 9.557279 9.103277 9.641561 3.908176 2.164540 3.432837 1.096097 2.177254 7.026860 8.329782 7.941354 8.144725 6.915993 8.695671 5.492037 9.165983 9.348850 8.987189 10.429087 9.814377 10.568700 5.006478 2.506218 4.345278 0.000000 6.352982 7.653313 5.360727 8.027172 8.006604 8.824511 6.356638 7.901345 8.500331 9.093624 9.922883 3.939861 8.309893 8.877926 10.383365 11.122158 8.790674 11.339719 3.442819 3.455070 2.184003 2.184313 1.095174 7.611719 9.107406 7.772567 8.812683 8.423543 9.952463 5.825093 8.487589 9.455727 10.747978 11.987612 9.309023 12.346237 4.348586 4.361298 2.521026 2.515040 0.000000 C20H18N2O 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 0 284.2267999999998 AuxInfo=1/0/N:17,23,18,13,14,21,22,15,16,8,9,19,20,10,11,4,5,12,6,7,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.1/rA:41O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s1s2s3;s5;s5;s6;s6;s3;s8;s9;s10;s11;s13s14;s15s16;s12;s12;s19;s20;s21s22;s4;s4;s8;s9;s10;s11;s3;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3160037 0.1842643 0.1281140 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= 15225 NPrTT= 78352 LenC2= 13209 LenP2D= 41577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.44D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 256 256 256 256 256 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -956.000164340218 -955.858906646885 0.141257693333 -956.258296251633 -0.399389604747 -956.291231931654 -0.032935680021 -956.379464791037 -0.088232859383 -956.397206458791 -0.017741667754 -956.398227970523 -0.001021511732 -956.398426061749 -0.000198091226 -956.398431928023 -0.000005866273 -956.398647246409 -0.000215318387 -956.398655304323 -0.000008057913 -956.398651061696 0.000004242627 -956.398656196639 -0.000005134943 -956.398656404450 -0.000000207811 -956.398656407800 -0.000000003350 -956.398656407905 -0.000000000106 -956.398656407998 -0.000000000093 -956.398656408040 -0.000000000042 -956.398656408 18 9.514456807611e+02 -5.731117179451e+03 2.069531335814e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234532 IEndB= 234532 NGot= 402653184 MDV= 402506315 LenX= 402506315 LenY= 402435118 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652504 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= 760000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 6.28D+02 1.49D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.26D+02 2.38D+00. 123 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 5.07D-01 6.37D-02. 123 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.74D-04 1.05D-03. 91 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 5.48D-08 2.58D-05. 11 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 5.47D-12 2.05D-07. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 2.14D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 597 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.177 24.931 221.914 -4.367 -9.514 166.176 540.131 70.351 408.922 -15.596 -38.792 344.445 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6177.900S 2018-04-16T23:12:49.000+02:00 -18.72851 -14.04061 -14.03436 -10.02698 -9.95745 -9.95113 -9.94959 -9.93457 -9.92521 -9.92462 -9.92292 -9.92262 -9.92085 -9.90939 -9.90891 -9.90639 -9.90461 -9.90408 -9.90315 -9.90281 -9.89865 -9.89580 -9.89111 -0.96102 -0.87245 -0.85392 -0.79538 -0.77317 -0.76097 -0.71675 -0.69166 -0.68507 -0.67781 -0.66968 -0.66316 -0.63774 -0.58674 -0.56519 -0.56017 -0.55235 -0.54376 -0.53556 -0.50850 -0.49550 -0.48071 -0.47095 -0.46563 -0.43709 -0.43258 -0.42572 -0.41875 -0.41008 -0.39949 -0.39238 -0.38885 -0.38821 -0.38104 -0.37567 -0.37307 -0.37084 -0.36757 -0.35110 -0.33560 -0.33183 -0.32548 -0.31935 -0.31764 -0.31476 -0.31255 -0.30599 -0.29664 -0.26895 -0.24900 -0.24459 -0.24036 -0.22793 -0.21986 -0.20826 -0.19655 -0.18392 -0.05999 -0.05772 -0.04611 -0.03750 -0.03118 -0.02578 0.01584 0.06740 0.07008 0.07396 0.08922 0.08976 0.09405 0.09642 0.11055 0.11108 0.11857 0.12420 0.12772 0.13053 0.13631 0.13749 0.14057 0.14251 0.14391 0.15685 0.16021 0.16481 0.17218 0.18167 0.18634 0.19949 0.20644 0.21274 0.21512 0.22480 0.22984 0.23402 0.23901 0.25064 0.25662 0.25738 0.26444 0.27341 0.27865 0.27946 0.28369 0.28719 0.29291 0.29793 0.30083 0.30375 0.31195 0.32211 0.32914 0.33209 0.33783 0.34177 0.34628 0.35081 0.35357 0.35520 0.35983 0.36427 0.36495 0.37166 0.37568 0.37745 0.38402 0.38634 0.38947 0.39626 0.40033 0.40352 0.40779 0.41024 0.41090 0.41418 0.41923 0.42679 0.43041 0.43610 0.44480 0.44898 0.45376 0.46016 0.46707 0.47729 0.48108 0.48748 0.49583 0.49937 0.51292 0.52542 0.52563 0.54300 0.57890 0.58652 0.59473 0.60231 0.60869 0.61424 0.62452 0.62676 0.63516 0.63676 0.64334 0.64786 0.66352 0.67133 0.67988 0.69251 0.70743 0.71234 0.71538 0.73904 0.74569 0.78657 0.81447 0.82654 0.87332 0.88235 0.89650 0.89932 0.90924 0.92116 0.92214 0.92874 0.94261 0.94942 0.97229 0.97665 0.98255 0.98474 0.99931 1.01405 1.03370 1.04176 1.05473 1.05637 1.07665 1.09875 1.11324 1.12841 1.14200 1.14609 1.17000 1.19648 1.20649 1.24544 1.26613 1.27727 1.29732 1.33276 1.35658 1.36433 1.40232 1.44733 1.48284 1.49482 1.51148 1.55781 1.74007 22.28048 22.31384 22.33577 22.42787 22.52167 22.53837 22.54626 22.55696 22.56288 22.56479 22.60825 22.63425 22.64027 22.65223 22.67162 22.68016 22.68620 22.76252 22.77174 22.77912 31.52354 31.55681 41.57729 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 O 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 H -0.265760 -0.317678 -0.483235 -0.586071 0.431063 0.505310 0.205084 -0.436727 -0.352986 -0.349507 -0.390962 0.468020 -0.221595 -0.226250 -0.219822 -0.218199 -0.237012 -0.252237 -0.442576 -0.337282 -0.201819 -0.216342 -0.260240 0.247233 0.252085 0.243145 0.258457 0.261399 0.231486 0.331563 0.233333 0.232778 0.226522 0.225185 0.233845 0.229478 0.221997 0.305900 0.222509 0.223748 0.226160 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 O N N C C C C C C C C C C C C C C C C C C C C -0.265760 -0.317678 -0.151671 -0.086753 0.431063 0.505310 0.205084 -0.193583 -0.094529 -0.088108 -0.159476 0.468020 0.011738 0.006528 0.006700 0.006987 -0.003167 -0.022760 -0.220579 -0.031383 0.020690 0.007406 -0.034080 0.00000 -1.67262123e-01 1.83053066e+00 -3.67696054e-01 3.19177353e+02 2.49306875e+01 2.21913707e+02 -4.36661613e+00 -9.51362056e+00 1.66176018e+02 -9.9498 -1.7290 0.0005 0.0006 0.0007 4.4396 21.6288 29.7509 34.6701 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9196 29.7386 34.6258 38.1448 51.4152 56.7272 82.7761 99.8531 144.7721 182.2538 198.7854 231.2337 249.9881 253.6452 286.1332 346.7810 362.9257 401.1981 406.4871 407.2785 410.0015 463.5497 501.9003 508.9394 525.1393 576.6866 612.5759 613.5043 614.6144 635.7102 642.4100 666.8937 695.7820 696.0056 705.8093 707.9839 747.0484 765.7821 770.5867 778.4458 798.1300 833.0213 840.4409 852.7411 860.2780 903.4283 907.0995 912.4776 937.8847 963.9887 968.9592 982.3068 983.6341 985.5640 988.9479 989.5634 995.0138 1000.3399 1009.9655 1025.3744 1026.1058 1033.6043 1081.0581 1086.8520 1089.1454 1125.0211 1170.9502 1172.3046 1174.3549 1185.6001 1188.4648 1188.9086 1193.9764 1203.8829 1235.2634 1263.4395 1301.0559 1319.8174 1322.2896 1338.0146 1356.6947 1382.1915 1383.3569 1387.6519 1431.1612 1440.9328 1442.3372 1461.8059 1481.7021 1484.8711 1489.5197 1519.0045 1590.0438 1592.8977 1599.6956 1606.5397 1611.7359 1616.0712 1625.5345 2985.3167 3065.3473 3107.9393 3112.1547 3124.6284 3129.3993 3129.7413 3133.4415 3140.3065 3141.2621 3145.5506 3151.3394 3162.0691 3163.1859 3166.9343 3175.7979 3196.0500 3472.2958 4.6876 4.4499 4.4858 4.2099 4.0754 5.2197 6.9406 4.9258 4.6126 5.1277 4.9584 4.8170 5.0976 4.3057 3.6924 6.8017 2.9983 2.9193 3.4397 2.8707 3.9492 3.4810 3.4806 2.8186 6.2067 5.3670 6.1853 6.2245 6.2225 2.0681 2.0246 4.5691 1.8802 2.0095 2.0745 6.4805 1.5834 1.7054 2.0981 4.6458 4.1878 1.2551 1.2754 4.3447 1.3089 1.4647 1.6681 1.4486 2.1411 1.3757 1.3494 1.3930 5.6991 1.9684 5.9482 2.4211 1.3167 1.4052 2.6587 2.2324 2.2261 1.9101 1.7779 1.5722 1.5682 3.7607 1.0523 1.0498 1.0618 1.2921 1.1585 1.1225 2.0502 2.4362 1.9829 2.0967 1.7154 1.4832 1.3297 1.5501 1.5629 7.8805 6.4305 4.7419 2.3922 2.3430 2.1129 1.1586 2.1976 2.1443 2.4092 2.0125 6.3627 6.0364 5.9016 5.4995 5.9520 5.4436 5.8956 1.0660 1.0951 1.0882 1.0883 1.0852 1.0867 1.0860 1.0881 1.0910 1.0934 1.0939 1.0960 1.0977 1.0998 1.1014 1.0982 1.0948 1.0769 0.0012 0.0023 0.0032 0.0036 0.0063 0.0099 0.0280 0.0289 0.0570 0.1004 0.1154 0.1518 0.1877 0.1632 0.1781 0.4819 0.2327 0.2769 0.3349 0.2806 0.3911 0.4407 0.5166 0.4301 1.0085 1.0516 1.3675 1.3804 1.3849 0.4924 0.4923 1.1973 0.5363 0.5736 0.6089 1.9139 0.5206 0.5892 0.7341 1.6587 1.5717 0.5131 0.5308 1.8614 0.5707 0.7044 0.8087 0.7106 1.1096 0.7532 0.7464 0.7919 3.2488 1.1265 3.4276 1.3968 0.7681 0.8285 1.5979 1.3829 1.3810 1.2023 1.2242 1.0942 1.0961 2.8044 0.8501 0.8501 0.8627 1.0701 0.9641 0.9348 1.7220 2.0804 1.7827 1.9720 1.7108 1.5222 1.3698 1.6350 1.6949 8.8703 7.2504 5.3798 2.8869 2.8662 2.5898 1.4587 2.8427 2.7856 3.1493 2.7359 9.4779 9.0242 8.8981 8.3630 9.1096 8.3764 9.1785 5.5975 6.0626 6.1933 6.2102 6.2427 6.2700 6.2675 6.2945 6.3388 6.3567 6.3772 6.4126 6.4666 6.4838 6.5087 6.5261 6.5889 7.6501 0.0294 0.7203 0.1038 0.3148 0.8938 0.5914 3.0555 1.2092 2.2843 5.5072 4.7812 1.1208 0.5471 0.5118 3.3427 6.1598 7.0529 0.5596 0.5048 1.3572 0.7153 9.9639 6.4029 21.2945 8.2304 14.9189 1.1653 1.6131 0.1688 9.7110 17.0319 10.4745 39.7197 37.9210 56.1028 32.0569 37.8385 84.9154 54.5002 13.2173 6.3827 1.3882 0.0681 3.1772 0.2055 3.8151 10.9210 11.4440 23.2516 0.1880 0.1860 0.2365 0.3698 0.0046 0.6729 0.0306 2.2997 1.5360 23.5299 8.4481 16.7578 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