Gaussian 09 GINC-KIMIK2063 CBGUSER 000227152 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.2261999999998 0 1 AuxInfo=1/0/N:24,16,17,12,13,22,23,19,20,15,11,10,21,18,14,7,5,8,6,9,3,4,1,2/E:(6,7)(8,9)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1,24.1/rA:38O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1s2;;s5;s5;s7;s3s6s8;s6;s5;s7;s8;s4s10;s11s14;s12;s13s16;s3;s18;s18;;s19s21;s20s21;s21;s10;s11;s12;s13;s15;s16;s17;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4102.inp" -scrdir="/scratch/" chk=000227152.chk nprocshared=4 mem=3800MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227152 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 15 16 16 17 18 18 19 19 20 20 21 21 21 22 23 24 24 24 4 4 9 18 14 6 7 11 9 10 8 12 9 13 14 25 15 26 16 27 17 28 15 29 17 30 31 19 20 22 32 23 33 22 23 24 34 35 36 37 38 1.2544 1.2545 1.2869 1.4067 1.4207 1.4071 1.4478 1.3841 1.4734 1.3812 1.4057 1.3839 1.4712 1.3808 1.3954 1.0845 1.3997 1.0849 1.4002 1.0848 1.395 1.0658 1.4075 1.088 1.4079 1.0871 1.0871 1.3906 1.3907 1.3949 1.0867 1.3948 1.0868 1.3948 1.3949 1.4913 1.0868 1.0868 1.0945 1.0953 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 1 1 2 6 6 7 5 5 9 5 5 8 7 7 9 3 3 6 6 6 14 5 5 15 7 7 16 8 8 17 4 4 10 11 11 14 12 12 17 13 13 16 3 3 19 18 18 22 18 18 23 22 22 23 19 19 21 20 20 21 21 21 21 36 36 37 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 18 2 14 14 7 11 11 9 10 10 8 12 12 9 13 13 6 8 8 14 25 25 15 26 26 16 27 27 17 28 28 10 15 15 14 29 29 17 30 30 16 31 31 19 20 20 22 32 32 23 33 33 23 24 24 21 34 34 21 35 35 36 37 38 37 38 38 115.8598 122.0854 118.9593 118.9552 109.2115 119.7891 130.9994 107.0772 122.9191 130.0038 109.1507 131.1725 119.6768 107.2419 123.147 129.6111 125.0789 127.6025 107.3186 117.079 120.0053 122.9157 118.2815 121.6025 120.116 118.2676 121.6456 120.0868 116.9729 130.2299 112.7972 119.6387 119.4953 120.8659 121.0654 117.4361 121.4985 121.1004 119.5365 119.3631 120.8353 119.892 119.2727 119.7094 119.6924 120.5982 119.7052 120.7789 119.5159 119.6966 120.7868 119.5165 119.9948 120.0285 119.9768 119.9986 119.3014 120.6999 120.0067 119.3099 120.6833 110.0536 111.1701 111.1351 108.6793 108.7104 106.9916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 9 9 1 1 2 2 7 7 11 11 6 6 11 11 6 6 7 7 5 5 10 10 5 5 9 9 5 5 12 12 5 5 8 8 7 7 13 13 7 7 9 9 6 6 25 25 5 5 26 26 7 7 27 27 8 8 28 28 4 4 10 10 12 12 30 30 3 3 20 20 3 3 19 19 18 18 32 32 18 18 33 33 23 23 24 24 22 22 24 24 22 22 22 23 23 23 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 9 9 18 18 14 14 14 14 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 24 24 6 8 19 20 10 15 10 15 9 10 9 10 8 12 8 12 15 26 15 26 3 8 3 8 14 25 14 25 9 13 9 13 16 27 16 27 3 6 3 6 17 28 17 28 4 15 4 15 14 29 14 29 17 30 17 30 16 31 16 31 11 29 11 29 13 31 13 31 22 32 22 32 23 33 23 33 21 34 21 34 21 35 21 35 19 34 19 34 20 35 20 35 36 37 38 36 37 38 179.9557 0.007 89.9943 -90.0474 179.9148 0.0027 -0.1111 179.9768 -0.007 -179.9984 -179.9878 0.0208 0.0024 -179.9891 179.9803 -0.0112 -0.0238 179.9849 -179.9998 0.0089 -179.9485 0.0089 0.042 179.9994 -0.0021 -179.9857 -179.9913 0.025 0.0033 179.9918 179.9959 -0.0155 -179.9994 -0.0101 0.0098 179.9992 179.9486 -0.0075 -0.039 -179.995 0.0107 -179.9812 179.9965 0.0047 -179.9236 -0.0127 0.0596 179.9705 0.0095 179.9886 -179.999 -0.0199 -0.0005 179.9906 -179.9901 0.0011 -0.0009 -179.9943 179.9923 -0.0011 179.9202 -0.058 0.0092 -179.9691 -0.0041 179.9894 -179.9952 -0.0018 179.9568 0.0333 -0.0011 -179.9247 -179.9524 -0.0393 0.0056 179.9186 -0.0042 179.8609 179.9204 -0.2145 -0.0048 -179.8674 -179.9189 0.2184 0.005 -179.8582 179.9298 0.0666 -0.0005 179.8603 -179.9253 -0.0646 -90.4758 29.9872 149.0449 89.449 -150.088 -31.0302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 228 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 12613 LenP2D= 40464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.08D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00881 0.01328 0.01418 0.01603 0.01632 0.01725 0.01776 0.01849 0.01883 0.01902 0.01932 0.02010 0.02030 0.02042 0.02077 0.02079 0.02087 0.02087 0.02156 0.02157 0.02158 0.02168 0.02185 0.02187 0.02201 0.02203 0.02220 0.02227 0.02233 0.02249 0.02256 0.03188 0.07174 0.07248 0.09824 0.13027 0.15904 0.15974 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16016 0.16244 0.21892 0.21999 0.22356 0.22615 0.22831 0.22953 0.24108 0.24311 0.24578 0.24871 0.24883 0.24960 0.24993 0.24999 0.25000 0.25028 0.25317 0.31815 0.33649 0.33859 0.34134 0.34211 0.34271 0.35028 0.35106 0.35145 0.35173 0.35186 0.35192 0.35213 0.35376 0.35412 0.35440 0.36259 0.37150 0.38037 0.38695 0.40670 0.42218 0.42233 0.42878 0.42985 0.43354 0.43656 0.44469 0.44915 0.45484 0.45840 0.46484 0.46698 0.47097 0.47136 0.47583 0.48137 0.48595 0.53060 0.72404 0.79725 0.81555 RFO step: Lambda=-5.47570659D-07. 1 2 0.00080127 0.00000028 0.00000011 0.00000006 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 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 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 2.44447 2.44147 2.46768 2.69483 2.79925 2.69958 2.79207 2.66449 2.82778 2.64358 2.70852 2.65883 2.84273 2.66153 2.67604 2.06457 2.66753 2.06823 2.67793 2.06967 2.67962 2.06501 2.67660 2.06561 2.67668 2.06994 2.06937 2.68303 2.68315 2.66639 2.06919 2.66625 2.06920 2.68164 2.68178 2.87053 2.07299 2.07302 2.09330 2.08680 2.08690 2.16694 2.16245 2.06090 2.05984 1.88891 2.09948 2.29479 1.90586 2.12580 2.25152 1.89916 2.27638 2.10765 1.89174 2.10348 2.28797 2.12945 2.31463 1.83910 2.03892 2.13014 2.11413 2.07475 2.11697 2.09146 2.06938 2.11505 2.09876 2.06914 2.11344 2.10060 2.07391 2.06847 2.14081 2.08661 2.12487 2.07171 2.10743 2.08938 2.08637 2.10929 2.08633 2.08756 2.10023 2.10020 2.07876 2.09485 2.08347 2.10481 2.09486 2.08343 2.10483 2.05236 2.11554 2.11526 2.12264 2.07626 2.08426 2.12263 2.07628 2.08425 1.94297 1.94580 1.94582 1.87125 1.87105 1.88324 3.14136 -0.00005 1.61948 -1.61894 3.14143 -0.00017 -0.00021 3.14138 0.00009 -3.14156 -3.14153 0.00001 -0.00003 3.14155 -3.14159 -0.00001 0.00001 -3.14157 3.14157 -0.00001 -3.14156 -0.00011 0.00008 3.14154 -0.00002 -3.14159 3.14151 -0.00006 -0.00005 3.14158 3.14156 0.00000 -3.14158 0.00001 0.00000 3.14158 3.14153 0.00010 -0.00010 -3.14153 0.00000 3.14157 -3.14155 0.00001 -3.14158 0.00002 -0.00001 3.14158 -0.00001 3.14158 3.14157 -0.00003 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14158 -3.14157 0.00001 3.14159 0.00001 0.00000 -3.14159 0.00001 -3.14158 -3.14158 0.00002 3.06820 -0.06164 0.02225 -3.10758 -3.06819 0.06163 -0.02224 3.10758 -0.00613 -3.14148 3.12356 -0.01179 0.00610 3.14148 -3.12357 0.01180 -0.00995 3.12538 3.12470 -0.02316 0.00996 -3.12539 -3.12469 0.02315 -1.57682 0.51192 2.61787 1.55757 -2.63687 -0.53092 -0.00021 -0.00024 0.00014 0.00017 0.00008 0.00005 0.00003 0.00005 0.00000 0.00005 0.00000 0.00010 -0.00004 0.00006 0.00005 0.00002 0.00005 0.00002 0.00001 0.00002 0.00004 0.00005 0.00003 0.00001 0.00012 0.00001 0.00002 0.00001 0.00001 0.00009 0.00002 0.00009 0.00002 0.00004 0.00004 0.00007 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00028 0.00010 -0.00006 -0.00004 -0.00001 0.00003 -0.00002 -0.00002 -0.00005 0.00007 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00004 0.00001 -0.00003 0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00002 0.00003 -0.00005 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 0.00008 0.00005 0.00004 0.00004 0.00006 0.00004 0.00004 0.00006 0.00007 0.00006 0.00003 0.00007 0.00002 0.00004 0.00002 0.00003 0.00002 0.00009 0.00006 0.00004 0.00001 0.00006 0.00002 0.00002 0.00005 0.00005 0.00006 0.00002 0.00006 0.00002 0.00005 0.00005 0.00009 0.00001 0.00001 0.00002 0.00002 0.00002 0.00009 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00004 0.00003 -0.00006 0.00008 -0.00002 0.00006 -0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00003 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0.00003 -0.00005 -0.00006 -0.00012 0.00040 -0.00002 0.00058 -0.00024 0.00001 0.00001 0.00012 0.00012 -0.00021 -0.00009 -0.00013 -0.00001 0.00005 0.00010 -0.00004 0.00001 0.00000 -0.00004 0.00010 0.00006 -0.00004 0.00028 -0.00017 0.00015 0.00002 -0.00004 0.00017 0.00011 0.00013 0.00007 0.00008 0.00003 -0.00006 -0.00004 -0.00001 0.00002 0.00012 -0.00025 0.00018 -0.00019 -0.00003 0.00002 -0.00010 -0.00004 -0.00003 -0.00003 0.00004 0.00004 0.00000 0.00000 0.00004 0.00004 -0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00003 -0.00004 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00040 -0.00036 0.00042 0.00046 0.00038 0.00036 -0.00043 -0.00045 -0.00007 -0.00011 -0.00010 -0.00014 0.00009 0.00012 0.00011 0.00014 -0.00027 -0.00023 0.00009 0.00013 0.00026 0.00023 -0.00010 -0.00013 -0.00030 -0.00025 -0.00035 0.00007 0.00012 0.00002 -0.00026 -0.00030 0.00027 0.00042 0.00032 0.00011 0.00008 0.00009 -0.00003 0.00009 -0.00001 0.00020 -0.00009 0.00019 0.00009 0.00006 0.00010 0.00004 -0.00001 0.00006 0.00002 0.00012 0.00005 0.00003 0.00027 0.00003 0.00006 0.00003 0.00002 0.00015 0.00006 0.00015 0.00006 0.00010 0.00010 0.00015 0.00001 0.00001 0.00006 0.00006 0.00006 -0.00095 0.00039 -0.00025 -0.00014 -0.00002 0.00015 -0.00012 -0.00005 -0.00024 0.00029 -0.00001 0.00001 0.00000 0.00001 0.00008 -0.00009 -0.00014 0.00007 0.00007 0.00017 -0.00003 -0.00013 0.00000 -0.00002 0.00002 0.00000 0.00013 -0.00013 -0.00011 0.00012 -0.00001 0.00000 0.00001 -0.00001 -0.00006 -0.00004 0.00010 -0.00006 0.00009 -0.00004 0.00009 0.00024 -0.00033 -0.00002 -0.00005 0.00000 0.00002 0.00005 -0.00007 0.00001 0.00005 -0.00007 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00020 0.00005 0.00005 -0.00008 -0.00008 -0.00015 0.00037 -0.00002 0.00054 -0.00020 0.00022 0.00022 -0.00008 -0.00009 -0.00020 -0.00008 -0.00013 -0.00001 0.00005 0.00010 -0.00004 0.00001 -0.00001 -0.00004 0.00009 0.00005 -0.00003 0.00027 -0.00016 0.00014 0.00002 -0.00004 0.00016 0.00010 0.00012 0.00007 0.00008 0.00003 -0.00006 -0.00003 -0.00001 0.00002 0.00011 -0.00023 0.00017 -0.00018 -0.00003 0.00002 -0.00009 -0.00004 -0.00002 -0.00002 0.00003 0.00004 0.00001 0.00000 0.00004 0.00004 -0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00003 -0.00004 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00033 -0.00029 0.00041 0.00044 0.00031 0.00029 -0.00042 -0.00044 -0.00007 -0.00011 -0.00010 -0.00014 0.00009 0.00011 0.00011 0.00014 -0.00026 -0.00022 0.00009 0.00013 0.00025 0.00022 -0.00010 -0.00013 -0.00030 -0.00024 -0.00036 0.00006 0.00013 0.00000 2.44421 2.44116 2.46795 2.69525 2.79957 2.69970 2.79215 2.66458 2.82775 2.64367 2.70851 2.65903 2.84264 2.66172 2.67613 2.06463 2.66763 2.06827 2.67792 2.06973 2.67965 2.06513 2.67666 2.06564 2.67695 2.06998 2.06943 2.68306 2.68317 2.66654 2.06925 2.66640 2.06926 2.68174 2.68187 2.87068 2.07300 2.07303 2.09335 2.08686 2.08696 2.16599 2.16284 2.06065 2.05970 1.88889 2.09963 2.29466 1.90581 2.12556 2.25181 1.89915 2.27639 2.10765 1.89175 2.10356 2.28788 2.12932 2.31470 1.83917 2.03908 2.13010 2.11400 2.07475 2.11695 2.09148 2.06938 2.11518 2.09862 2.06903 2.11356 2.10060 2.07391 2.06848 2.14080 2.08655 2.12483 2.07181 2.10737 2.08948 2.08634 2.10938 2.08657 2.08723 2.10021 2.10015 2.07877 2.09487 2.08352 2.10474 2.09488 2.08348 2.10476 2.05236 2.11554 2.11527 2.12262 2.07628 2.08427 2.12261 2.07630 2.08426 1.94317 1.94585 1.94587 1.87117 1.87096 1.88309 -3.14146 -0.00007 1.62002 -1.61914 -3.14154 0.00005 -0.00030 3.14129 -0.00011 3.14155 3.14153 0.00000 0.00002 -3.14154 3.14156 0.00000 0.00000 3.14157 -3.14153 0.00004 3.14159 0.00015 -0.00008 -3.14151 0.00000 3.14156 -3.14152 0.00005 0.00007 -3.14154 -3.14155 0.00003 3.14155 -0.00003 -0.00001 -3.14159 -3.14155 -0.00014 0.00007 3.14148 -0.00003 3.14159 3.14154 -0.00002 3.14159 0.00000 0.00002 -3.14156 0.00000 3.14158 -3.14158 0.00000 -0.00001 -3.14159 3.14157 -0.00001 0.00001 -3.14158 3.14158 -0.00001 -3.14158 0.00002 0.00000 -3.14158 0.00001 -3.14159 3.14159 -0.00001 3.06787 -0.06193 0.02266 -3.10714 -3.06787 0.06193 -0.02265 3.10714 -0.00619 -3.14159 3.12346 -0.01193 0.00619 3.14159 -3.12346 0.01194 -0.01021 3.12516 3.12479 -0.02303 0.01021 -3.12516 -3.12479 0.02302 -1.57713 0.51168 2.61750 1.55764 -2.63674 -0.53092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000278 0.000042 0.003058 0.000801 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.609813e-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 1 2 3 3 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 15 16 16 17 18 18 19 19 20 20 21 21 21 22 23 24 24 24 4 4 9 18 14 6 7 11 9 10 8 12 9 13 14 25 15 26 16 27 17 28 15 29 17 30 31 19 20 22 32 23 33 22 23 24 34 35 36 37 38 1.2936 1.292 1.3058 1.426 1.4813 1.4286 1.4775 1.41 1.4964 1.3989 1.4333 1.407 1.5043 1.4084 1.4161 1.0925 1.4116 1.0945 1.4171 1.0952 1.418 1.0928 1.4164 1.0931 1.4164 1.0954 1.0951 1.4198 1.4199 1.411 1.095 1.4109 1.095 1.4191 1.4191 1.519 1.097 1.097 1.1077 1.1043 1.1043 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 1 1 2 6 6 7 5 5 9 5 5 8 7 7 9 3 3 6 6 6 14 5 5 15 7 7 16 8 8 17 4 4 10 11 11 14 12 12 17 13 13 16 3 3 19 18 18 22 18 18 23 22 22 23 19 19 21 20 20 21 21 21 21 36 36 37 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 18 2 14 14 7 11 11 9 10 10 8 12 12 9 13 13 6 8 8 14 25 25 15 26 26 16 27 27 17 28 28 10 15 15 14 29 29 17 30 30 16 31 31 19 20 20 22 32 32 23 33 33 23 24 24 21 34 34 21 35 35 36 37 38 37 38 38 124.1565 123.8992 118.0807 118.0201 108.2268 120.2916 131.4816 109.1978 121.7995 129.0027 108.814 130.4267 120.7593 108.3886 120.5206 131.0908 122.0087 132.6185 105.3728 116.8213 122.0479 121.1308 118.8746 121.2934 119.832 118.5665 121.1835 120.25 118.5532 121.0911 120.3557 118.8263 118.5144 122.6593 119.5537 121.7463 118.7 120.7469 119.7128 119.5403 120.8536 119.5378 119.6086 120.334 120.3327 119.1042 120.0258 119.3742 120.5965 120.0268 119.3719 120.5978 117.5918 121.2113 121.1957 121.6185 118.9611 119.4194 121.6179 118.9623 119.4189 111.3242 111.4862 111.4873 107.2148 107.203 107.9018 -DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 18 18 9 9 1 1 2 2 7 7 11 11 6 6 11 11 6 6 7 7 5 5 10 10 5 5 9 9 5 5 12 12 5 5 8 8 7 7 13 13 7 7 9 9 6 6 25 25 5 5 26 26 7 7 27 27 8 8 28 28 4 4 10 10 12 12 30 30 3 3 20 20 3 3 19 19 18 18 32 32 18 18 33 33 23 23 24 24 22 22 24 24 22 22 22 23 23 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 9 9 18 18 14 14 14 14 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 24 6 8 19 20 10 15 10 15 9 10 9 10 8 12 8 12 15 26 15 26 3 8 3 8 14 25 14 25 9 13 9 13 16 27 16 27 3 6 3 6 17 28 17 28 4 15 4 15 14 29 14 29 17 30 17 30 16 31 16 31 11 29 11 29 13 31 13 31 22 32 22 32 23 33 23 33 21 34 21 34 21 35 21 35 19 34 19 34 20 35 20 35 36 37 38 36 37 -180.0133 -0.0026 92.7895 -92.7582 -180.0094 -0.0096 -0.0121 179.9877 0.0051 180.0021 180.0036 0.0006 -0.0016 -180.0024 180.0002 -0.0007 0.0004 180.0013 -180.0015 -0.0006 180.0016 -0.0065 0.0049 -180.0033 -0.0014 180.0003 -180.005 -0.0033 -0.0026 -180.0007 -180.0018 0.0 180.0009 0.0004 -0.0001 -180.0006 -180.0039 0.0055 -0.006 180.0034 0.0002 179.9985 180.0025 0.0008 180.001 0.0012 -0.0007 -180.0005 -0.0005 179.999 -180.0015 -0.0019 -0.0001 -180.0003 180.0004 0.0002 -0.0004 -180.001 180.0013 0.0007 -180.0001 0.0004 -0.0003 -179.9998 0.0004 -179.9991 180.0005 0.0011 175.7948 -3.5315 1.2749 -178.0514 -175.7941 3.5313 -1.2741 178.0513 -0.3511 -179.9936 178.9668 -0.6756 0.3495 179.9934 -178.9675 0.6764 -0.57 179.0708 179.0322 -1.3269 0.5708 -179.0714 -179.0315 1.3263 -90.3454 29.3306 149.9927 89.2425 -151.0815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2261999999998 AuxInfo=1/0/N:24,16,17,12,13,22,23,19,20,15,11,10,21,18,14,7,5,8,6,9,3,4,1,2/E:(6,7)(8,9)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1,24.1/rA:38O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1s2;;s5;s5;s7;s3s6s8;s6;s5;s7;s8;s4s10;s11s14;s12;s13s16;s3;s18;s18;;s19s21;s20s21;s21;s10;s11;s12;s13;s15;s16;s17;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195234 0.000000 6.655989 5.381837 0.000000 1.254394 1.254500 5.472104 0.000000 4.919169 4.947195 3.556481 4.202254 0.000000 4.674409 4.098302 2.450854 3.675536 1.407075 0.000000 6.366777 6.291530 3.567225 5.626426 1.447777 2.327355 0.000000 6.972049 6.445585 2.476146 6.036311 2.325331 2.371917 1.405658 0.000000 6.088511 5.220280 1.286949 5.013648 2.316988 1.473411 2.316526 1.471212 0.000000 3.567364 2.720532 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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 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 1.13266 0.85889 0.98462 0.91881 0.95407 1.32464 1.04485 0.20966 0.41225 0.36474 1.13267 0.85889 0.98553 0.91913 1.36038 0.91826 1.04287 0.42992 0.18734 0.36273 1.15966 0.83032 0.87648 0.80172 0.98966 1.11364 0.84338 -0.10769 0.18967 0.24697 1.15951 0.83050 0.89687 0.58664 1.00016 0.99071 0.98256 0.11880 0.10273 0.30657 1.17430 0.81361 0.76094 0.41319 0.94713 0.93410 0.75534 -0.12190 -0.20475 0.20945 1.17426 0.81362 0.75200 0.44401 0.92446 0.93391 0.78981 -0.10664 -0.34875 0.22234 1.17426 0.81366 0.75671 0.38955 0.91822 0.95102 0.78309 -0.13619 -0.13775 0.21368 1.17425 0.81363 0.75511 0.40658 0.94747 0.91106 0.79512 -0.13640 -0.05847 0.22484 1.17439 0.81358 0.77251 0.40773 0.92286 0.90811 0.75501 0.19286 0.42764 0.20527 1.17430 0.81386 0.75244 0.60586 0.91994 0.99287 0.73251 0.22781 0.23522 0.18382 1.17430 0.81398 0.74882 0.55971 0.92699 0.95555 0.76682 0.00530 0.21434 0.23261 1.17431 0.81398 0.75119 0.55038 0.94170 0.94336 0.76028 0.18778 0.07960 0.23042 1.17431 0.81380 0.76187 0.51396 0.96400 0.95224 0.73606 0.05260 0.07657 0.20015 1.17427 0.81393 0.76697 0.31381 0.87264 0.89143 0.85963 -0.14650 -0.18351 0.22521 1.17437 0.81399 0.75639 0.55689 0.97454 0.91103 0.73327 0.18503 0.08339 0.21001 1.17441 0.81407 0.75865 0.51524 0.91998 0.95026 0.74137 -0.03924 0.16025 0.23527 1.17439 0.81402 0.75513 0.54906 0.94317 0.92888 0.74622 0.15279 0.02223 0.24482 1.17428 0.81381 0.76240 0.37517 0.85480 0.81428 0.95447 -0.16215 0.22165 -0.11049 1.17430 0.81398 0.74788 0.51716 0.92952 0.78839 0.93134 0.07381 0.23664 0.16667 1.17430 0.81398 0.74789 0.51717 0.92958 0.78831 0.93129 0.07376 0.23665 0.16687 1.17435 0.81402 0.75727 0.35775 0.91476 0.76962 0.92520 -0.13166 0.21686 -0.24724 1.17435 0.81401 0.75096 0.53923 0.92735 0.76840 0.93836 0.10877 0.24514 0.13278 1.17435 0.81401 0.75094 0.53927 0.92739 0.76840 0.93835 0.10729 0.24502 0.13213 1.17415 0.81429 0.72506 0.71842 0.88479 0.93043 0.94074 0.14608 0.22957 0.25262 0.50709 0.14840 0.51904 0.21791 0.52064 0.22137 0.52189 0.18995 0.50998 0.19994 0.51924 0.24189 0.51971 0.23587 0.51770 0.21983 0.51768 0.21992 0.51989 0.23675 0.51987 0.23686 0.51276 0.25440 0.51390 0.25879 0.51386 0.25869 -6.0444 -6.1555 -0.0046 8.6270 -149.5078 -137.3398 -134.0161 -17.5223 -0.0061 -0.0047 -9.2199 2.9481 6.2718 -17.5223 -0.0061 -0.0047 -254.2891 -96.5259 0.0288 -12.5299 -102.8828 -0.1418 0.0842 21.3876 -0.0590 0.0285 -10265.9043 -2551.4651 -369.2649 -569.0126 -0.4512 -33.9958 -0.0189 -0.0875 -0.0054 -2142.8917 -1544.1924 -540.5761 -0.2151 0.1302 -5.3623 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 0 300.2261999999998 AuxInfo=1/0/N:24,16,17,12,13,22,23,19,20,15,11,10,21,18,14,7,5,8,6,9,3,4,1,2/E:(6,7)(8,9)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1,24.1/rA:38O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1s2;;s5;s5;s7;s3s6s8;s6;s5;s7;s8;s4s10;s11s14;s12;s13s16;s3;s18;s18;;s19s21;s20s21;s21;s10;s11;s12;s13;s15;s16;s17;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281813 0.000000 6.705314 5.352542 0.000000 1.293556 1.291968 5.483657 0.000000 5.001816 5.021612 3.619479 4.272252 0.000000 4.779154 4.169400 2.452735 3.756191 1.428559 0.000000 6.479121 6.389028 3.668319 5.724855 1.477500 2.354601 0.000000 7.090336 6.528712 2.574565 6.132064 2.367111 2.386554 1.433289 0.000000 6.207998 5.284475 1.305840 5.102418 2.384504 1.496396 2.382770 1.504308 0.000000 3.655529 2.772829 3.069043 2.494471 2.470609 1.398921 3.691293 3.760779 2.613637 0.000000 4.179708 4.821675 4.876255 3.788122 1.409989 2.461876 2.632658 3.752431 3.721137 2.877060 0.000000 7.455388 7.640209 4.964213 6.856030 2.618925 3.733880 1.406992 2.469145 3.722200 5.020763 3.323879 0.000000 8.498757 7.876249 3.315726 7.530759 3.703046 3.776495 2.467454 1.408422 2.651726 5.125712 5.036850 2.868137 0.000000 2.381480 2.379402 4.464602 1.481298 2.791097 2.397921 4.245436 4.724020 3.842761 1.416100 2.443590 5.382421 6.131350 0.000000 2.768282 3.651117 5.215236 2.490705 2.429594 2.812211 3.862182 4.743818 4.290490 2.485216 1.411598 4.712482 6.116904 1.416396 0.000000 8.804593 8.816715 5.372545 8.128570 3.856411 4.733283 2.427886 2.817679 4.300115 6.103339 4.718802 1.417099 2.465180 6.647313 6.088340 0.000000 9.259238 8.918238 4.702954 8.417825 4.272154 4.749334 2.814101 2.429718 3.887930 6.145729 5.416108 2.463096 1.417996 6.959763 6.676258 1.416437 0.000000 8.123782 6.679311 1.426043 6.890636 4.793034 3.795447 4.481173 3.125939 2.414514 4.494620 6.133751 5.586404 3.253613 5.890019 6.596395 5.643639 4.654160 0.000000 8.917534 7.444467 2.468709 7.691315 5.590822 4.667462 5.181074 3.833243 3.327332 5.352730 6.923227 6.173177 3.714932 6.721013 7.411438 6.085216 5.002050 1.419797 0.000000 8.917379 7.444302 2.468748 7.691140 5.590447 4.667184 5.180639 3.832859 3.327146 5.352528 6.922843 6.172682 3.714533 6.720773 7.411115 6.084713 5.001595 1.419862 2.448043 0.000000 10.962330 9.385223 4.289465 9.710801 7.479676 6.625854 6.848054 5.415054 5.176523 7.353487 8.868091 7.644212 4.823445 8.753958 9.437239 7.221586 5.897357 2.865491 2.470645 2.470632 0.000000 10.303454 8.763352 3.755853 9.064945 6.886928 6.021291 6.322697 4.924957 4.619588 6.729473 8.250167 7.171676 4.469120 8.110316 8.792180 6.851210 5.603376 2.451859 1.410993 2.816662 1.419063 0.000000 10.303252 8.763145 3.755826 9.064729 6.886571 6.021018 6.322299 4.924621 4.619403 6.729250 8.249790 7.171217 4.468770 8.110053 8.791845 6.850744 5.602960 2.451861 2.816678 1.410916 1.419134 2.427587 0.000000 12.474554 10.858951 5.808470 11.218273 8.942805 8.133570 8.222398 6.798497 6.672348 8.871685 10.340707 8.904547 6.040021 10.272912 10.945766 8.324615 6.939290 4.384364 3.864145 3.863991 1.519018 2.560309 2.560175 0.000000 4.003546 2.457680 2.897119 2.719420 3.470003 2.184618 4.537148 4.314152 2.930000 1.092522 3.969501 5.917734 5.577103 2.190581 3.473240 6.886143 6.743757 4.249034 5.081231 5.081140 7.020884 6.415893 6.415757 8.519470 0.000000 4.829033 5.785611 5.799504 4.663352 2.188386 3.462416 2.962119 4.296617 4.572237 3.971499 1.094462 3.171863 5.427114 3.436046 2.174291 4.581443 5.528248 6.976112 7.726048 7.725618 9.614994 9.009913 9.009491 11.052066 5.063906 0.000000 7.328667 7.839812 5.853013 6.911755 2.938203 4.269397 2.185157 3.468634 4.566411 5.407090 3.159334 1.095223 3.963329 5.488451 4.563897 2.184362 3.454363 6.593193 7.195234 7.194722 8.730680 8.234957 8.234474 9.999258 6.400216 2.654242 0.000000 9.112327 8.240131 3.190762 8.053934 4.549755 4.333173 3.464722 2.183417 2.968045 5.576467 5.934036 3.960864 1.092755 6.731023 6.900980 3.454403 2.184258 2.665080 2.984491 2.984215 3.770354 3.513155 3.512915 4.950479 5.834638 6.420012 5.056033 0.000000 2.402761 3.954313 6.294084 2.670555 3.435116 3.904333 4.803291 5.786724 5.383429 3.456374 2.193429 5.484779 7.138158 2.165174 1.093075 6.893329 7.603827 7.683051 8.486409 8.486084 10.527947 9.872886 9.872543 12.037498 4.350207 2.531257 5.152844 7.957761 0.000000 9.623291 9.788589 6.463621 9.032886 4.779129 5.765891 3.422709 3.912953 5.394013 7.113872 5.464590 2.178704 3.451447 7.557094 6.868047 1.095367 2.176243 6.682496 7.064742 7.064220 8.071616 7.739985 7.739494 9.074427 7.935802 5.138078 2.511772 4.350912 7.579581 0.000000 10.347654 9.948667 5.465844 9.487795 5.365873 5.788446 3.909096 3.423145 4.810214 7.177215 6.505050 3.449889 2.177369 8.037099 7.771275 2.176732 1.095065 5.165590 5.360013 5.359592 5.874988 5.700886 5.700494 6.712551 7.716443 6.578107 4.351380 2.510123 8.694902 2.497534 0.000000 8.564951 7.159022 2.692183 7.375517 5.415135 4.523087 5.112735 3.918374 3.374814 5.140966 6.667684 6.114884 3.976806 6.434895 7.108567 6.138265 5.197815 2.177135 1.094970 3.438752 3.461591 2.182345 3.911489 4.741696 4.904681 7.465561 7.072329 3.459315 8.149938 7.111482 5.636423 0.000000 8.564593 7.158647 2.692180 7.375121 5.414381 4.522505 5.111895 3.917655 3.374419 5.140519 6.666909 6.113950 3.976112 6.434378 7.107897 6.137345 5.197013 2.177170 3.438728 1.094973 3.461605 3.911476 2.182293 4.741516 4.904443 7.464707 7.071355 3.458872 8.149264 7.110532 5.635699 4.340598 0.000000 10.981228 9.443864 4.631735 9.757791 7.611706 6.788685 7.024795 5.678816 5.437949 7.477664 8.949181 7.804403 5.166261 8.827534 9.494902 7.424841 6.182622 3.439241 2.166386 3.913547 2.178621 1.096979 3.425996 2.766592 7.160964 9.681889 8.850929 4.243110 10.559418 8.255567 6.192385 2.499579 5.008285 0.000000 10.980932 9.443562 4.631732 9.757475 7.611164 6.788290 7.024185 5.678324 5.437703 7.477346 8.948596 7.803675 5.165741 8.827143 9.494389 7.424090 6.181962 3.439273 3.913576 2.166343 2.178690 3.425994 1.096993 2.766335 7.160788 9.681224 8.850152 4.242769 10.558885 8.254759 6.191747 5.008312 2.499554 4.339314 0.000000 13.005067 11.520232 6.299806 11.777330 9.146030 8.488257 8.267385 6.882973 6.996318 9.360836 10.555762 8.784608 5.931209 10.733821 11.284589 8.044207 6.630906 4.886788 4.368617 4.362873 2.181340 3.100570 3.092635 1.107725 9.121658 11.179095 9.875699 4.847297 12.376744 8.689494 6.239928 5.208473 5.199974 3.215072 3.201342 0.000000 12.875737 11.191572 6.295782 11.610489 9.508261 8.649330 8.840465 7.420093 7.217917 9.318653 10.892628 9.554196 6.712539 10.722818 11.446748 9.001254 7.628255 4.902881 4.116291 4.619223 2.180750 2.724672 3.432352 1.104285 8.908097 11.629062 10.643578 5.637982 12.532576 9.755865 7.410480 4.819640 5.569491 2.520480 3.760466 1.780603 0.000000 12.874015 11.187600 6.295603 11.608344 9.511870 8.650818 8.846275 7.425549 7.220121 9.317918 10.895947 9.562011 6.720427 10.722395 11.448190 9.010937 7.638274 4.902958 4.616846 4.118990 2.180806 3.429078 2.728786 1.104341 8.905484 11.633567 10.651384 5.645940 12.533935 9.766659 7.422140 5.565885 4.823695 3.755097 2.528296 1.780513 1.785703 0.000000 0.3757620 0.1341345 0.1025352 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= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 12394 LenP2D= 39320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.39D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 38 MxSgA2= 38. 1 Closed 1 0 1 -1028.58848587625 -1028.67372524072 -0.085239364470 -1016.85061874556 11.823106495161 -1028.67653695609 -11.825918210530 -1027.26069488025 1.415842075844 -1029.00239525813 -1.741700377884 -1029.02662063642 -0.024225378296 -1029.03336961158 -0.006748975151 -1029.03471044171 -0.001340830132 -1029.03554159100 -0.000831149287 -1029.03559765657 -0.000056065575 -1029.03560298008 -0.000005323507 -1029.03539793284 0.000205047239 -1029.03540289385 -0.000004961007 -1029.03539757319 0.000005320657 -1029.03540812770 -0.000010554514 -1029.03540942568 -0.000001297980 -1029.03540967361 -0.000000247930 -1029.03540968707 -0.000000013458 -1029.03540968776 -0.000000000690 -1029.03540968790 -0.000000000135 -1029.03540968788 0.000000000020 -1029.03540969 22 1.025861786430e+03 -6.100334034286e+03 2.193292785399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 498073600 MDV= 497925019 LenX= 497925019 LenY= 497852754 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. -2.37804458e+00 -2.42174611e+00 -1.82565088e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 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 0.047776053 -0.024100236 0.000051604 -0.017539744 0.049531744 0.000019161 0.005669025 0.022832983 0.000010934 0.000294663 -0.000086441 -0.000109722 0.003026159 -0.004092662 0.000032826 -0.009639936 0.001898270 -0.000011646 -0.002666014 -0.007177830 0.000025852 0.005452693 0.018044342 0.000002425 0.006735545 -0.000833434 -0.000037450 -0.010259902 0.010879983 0.000002859 0.009406898 -0.004251289 -0.000053964 0.005581224 -0.013557117 -0.000021256 -0.013888555 -0.023421786 -0.000013181 -0.012731279 -0.022468590 0.000083229 0.010947969 -0.010692338 0.000005277 -0.007148984 -0.008774119 -0.000002517 0.000818346 -0.019434170 -0.000010192 0.007637392 0.014869044 -0.000028577 -0.003423143 0.005603212 0.017933240 -0.003397002 0.005599516 -0.017905089 -0.017022876 -0.000093795 -0.000013305 0.005193083 0.000404264 0.007767926 0.005153868 0.000385078 -0.007769168 -0.008367242 0.003072163 0.000132968 0.002180110 0.006200467 -0.000003382 0.002177236 -0.005990725 -0.000001552 0.005271620 -0.005059631 -0.000001312 -0.004342341 0.017208082 0.000011421 0.005713183 0.005470713 -0.000004053 -0.001259367 -0.005860853 0.000003075 -0.005117205 -0.001683836 0.000004774 0.005139879 0.000437277 0.003324069 0.005137391 0.000437896 -0.003286523 -0.004300946 0.000202993 0.004610289 -0.004269187 0.000206641 -0.004599143 -0.006523336 -0.006307759 -0.000103521 -0.003671093 0.000258615 0.005184627 -0.003744183 0.000343331 -0.005231004 0.049531744 0.010218801 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1029.06743019290 -1029.06745870940 -0.000028516497 -1029.06745758368 0.000001125715 -1029.06745934142 -0.000001757734 -1029.06745963951 -0.000000298096 -1029.06745980574 -0.000000166233 -1029.06745982401 -0.000000018261 -1029.06745982840 -0.000000004397 -1029.06745982874 -0.000000000335 -1029.06745982877 -0.000000000032 -1029.06745982873 0.000000000042 -1029.06745983 11 1.024061438977e+03 -5.983523930932e+03 2.136086953468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 498073600 MDV= 497925019 LenX= 497925019 LenY= 497852754 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797246 -18.796892 -14.208229 -14.025005 -9.982554 -9.978899 -9.950507 -9.948990 -9.945130 -9.943857 -9.941983 -9.941508 -9.941373 -9.939938 -9.935799 -9.935446 -9.932924 -9.932494 -9.917627 -9.910869 -9.910842 -9.909733 -9.909720 -9.895936 -1.105886 -0.950377 -0.882340 -0.836060 -0.807398 -0.780761 -0.764163 -0.729810 -0.705743 -0.704575 -0.698642 -0.680289 -0.642834 -0.641790 -0.614154 -0.579039 -0.562573 -0.556524 -0.551791 -0.534560 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22.708111 22.720747 22.769434 22.777103 22.790180 31.350700 31.562077 41.452081 41.561911 29.116793 29.116864 22.046790 22.044782 15.953818 15.954445 15.951902 15.954885 15.954352 15.951938 15.951997 15.954239 15.951780 15.952082 15.955285 15.954956 15.954106 15.955624 15.956642 15.953872 15.955383 15.954831 15.955676 15.956212 2.493867 2.817869 1.852707 1.580157 1.569650 1.530051 1.646354 1.669034 1.695127 1.683107 1.640553 1.603089 1.758717 1.711860 1.570406 1.747883 1.578344 1.427040 1.528429 1.685570 1.468305 1.304626 1.928971 1.565707 1.697318 1.725586 1.847789 1.602414 1.250617 1.365900 1.382041 1.409106 1.402081 1.470526 0.984866 1.363792 1.185364 0.940337 1.517948 1.419115 1.134332 1.039171 1.372240 1.425379 1.408105 1.245003 1.377228 1.310486 1.200148 2.273213 1.550644 1.351480 2.297794 1.390235 2.586863 1.137465 1.327917 1.571537 2.194003 1.818303 1.579876 1.507060 1.367861 1.531680 1.655889 1.794102 2.555612 1.238616 1.401673 1.447536 1.877701 1.562956 1.267545 1.160801 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2.876813 2.802408 2.859546 2.851623 3.125834 2.832991 2.818907 2.798023 2.862634 3.020281 2.935043 2.847220 2.665909 2.669110 2.648651 2.840088 2.794759 2.775381 2.575220 2.878186 2.808416 2.838521 3.049768 2.875162 2.594337 2.768943 2.684836 2.938446 3.883310 2.973252 3.081777 2.949430 4.102132 4.759484 5.359653 57.414000 57.407838 57.407327 57.413713 57.410392 57.407837 57.402573 57.408446 57.408387 57.401596 57.416539 57.385837 57.399150 57.396033 57.398083 57.394607 57.398282 57.383603 57.383058 57.383212 80.066692 80.065946 105.851727 105.838132 1.024061438977D+03 PT4916.400S Mon Jan 8 05:55:39 2018 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 O 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 -0.205181 -0.197720 0.056204 0.024961 0.318586 0.400987 0.273758 0.166802 -0.579959 -0.638619 -0.398410 -0.432989 -0.245559 0.412118 -0.398900 -0.230261 -0.330697 0.301777 -0.379689 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 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 1.13276 0.85883 0.99090 0.92932 0.90644 1.33705 1.04281 0.20454 0.43548 0.37437 1.13276 0.85882 0.99186 0.92935 1.31723 0.92869 1.03903 0.42057 0.21381 0.37091 1.15966 0.83037 0.87314 0.78898 0.99421 1.09767 0.84433 -0.06812 0.19904 0.26363 1.15966 0.83046 0.89376 0.65177 0.97084 0.97567 0.96138 0.10715 0.11733 0.31421 1.17436 0.81368 0.75698 0.46120 0.93319 0.91853 0.75038 -0.12364 -0.14160 0.21370 1.17432 0.81367 0.75046 0.48474 0.90908 0.92505 0.78208 -0.09676 -0.29269 0.22963 1.17434 0.81372 0.75354 0.45206 0.90331 0.93560 0.77293 -0.12801 -0.14313 0.22150 1.17434 0.81373 0.75249 0.45520 0.93333 0.89069 0.78456 -0.16998 -0.14272 0.22611 1.17447 0.81369 0.77103 0.42721 0.90856 0.89363 0.74515 0.17194 0.37623 0.20680 1.17435 0.81389 0.75233 0.61837 0.90786 0.98514 0.72791 0.20415 0.21466 0.18904 1.17434 0.81402 0.74826 0.57143 0.91518 0.94598 0.76386 0.00236 0.20045 0.23701 1.17436 0.81402 0.75050 0.56600 0.93627 0.92669 0.75661 0.17881 0.06678 0.23581 1.17438 0.81395 0.75543 0.57519 0.94639 0.93178 0.73389 0.11925 0.10808 0.21763 1.17439 0.81396 0.76623 0.36664 0.87043 0.85592 0.84655 -0.17100 -0.16586 0.23182 1.17440 0.81401 0.75650 0.56857 0.97220 0.90181 0.73246 0.17474 0.07572 0.21423 1.17443 0.81411 0.75839 0.52817 0.91051 0.94540 0.73920 -0.03986 0.15423 0.23791 1.17442 0.81410 0.75582 0.54000 0.93791 0.91506 0.74692 0.12001 0.01008 0.24374 1.17437 0.81396 0.76118 0.40233 0.82635 0.81362 0.94289 -0.13760 0.21428 -0.11990 1.17436 0.81407 0.74907 0.53885 0.91673 0.78590 0.91796 0.07878 0.24728 0.15597 1.17436 0.81407 0.74906 0.53890 0.91678 0.78588 0.91793 0.07863 0.24729 0.15620 1.17441 0.81408 0.75564 0.39283 0.89607 0.76793 0.91064 -0.11798 0.20717 -0.22926 1.17441 0.81405 0.75204 0.54708 0.91408 0.76395 0.92932 0.09867 0.24991 0.12895 1.17440 0.81405 0.75200 0.54724 0.91411 0.76399 0.92936 0.09737 0.24976 0.12843 1.17420 0.81433 0.72344 0.72933 0.87273 0.92260 0.93475 0.14928 0.23011 0.25641 0.50262 0.16181 0.51432 0.22853 0.51540 0.23198 0.51232 0.19617 0.50608 0.20414 0.51486 0.24857 0.51467 0.24686 0.51383 0.23752 0.51384 0.23752 0.51577 0.25245 0.51576 0.25249 0.50744 0.26012 0.51008 0.26373 0.51000 0.26368 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 O 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 -0.212508 -0.203038 0.017096 0.017751 0.243219 0.320423 0.244130 0.282231 -0.488692 -0.587706 -0.372896 -0.405838 -0.375970 0.410936 -0.384627 -0.222502 -0.258059 0.308513 -0.378961 -0.379104 0.428488 -0.372456 -0.370708 -0.807171 0.335570 0.257147 0.252620 0.291514 0.289779 0.236578 0.238472 0.248649 0.248644 0.231779 0.231747 0.232437 0.226197 0.226319 0.00000 -2.11083980e+00 -2.51771603e+00 -1.00762804e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3652 -6.3994 -0.0026 8.3509 -145.2288 -135.3131 -135.3060 -20.2714 0.0102 -0.0009 -6.6128 3.3029 3.3099 -20.2714 0.0102 -0.0009 -221.1216 -103.9362 0.0574 -20.5130 -91.3391 -0.0632 -0.3691 29.6806 -0.0221 0.0180 -10110.7494 -3189.8456 -378.0392 -476.9348 0.2287 148.8075 -0.1506 -0.2010 -0.0507 -2271.9478 -1584.9185 -671.4688 -0.0807 0.1449 53.3713 0 -1029.0674598 3.942E-9 7.447E-5 -4.9164875,2.4556221,2.4608654,-15.0713168,0.0075547,-0.0006651 C01 [X(C20H14N2O2)] -2.1108398 -2.517716 -0.0010076 @ -0.000219099 -0.000012456 0.000001446 0.000019829 -0.000241130 0.000002916 0.000187371 0.000275162 -0.000001232 0.000250017 0.000322327 -0.000006438 0.000014703 0.000014087 -0.000004105 -0.000128059 0.000092525 0.000016283 -0.000011778 0.000080992 0.000000426 0.000077401 0.000019418 0.000006035 -0.000023180 -0.000253167 -0.000024941 0.000034625 -0.000051833 0.000001850 0.000011003 -0.000056592 -0.000002153 -0.000014314 -0.000050472 -0.000000775 -0.000012390 0.000050406 0.000003058 -0.000005961 -0.000019806 -0.000000434 0.000033324 0.000032095 0.000002017 0.000095683 -0.000110938 -0.000000277 -0.000077746 0.000106087 -0.000000235 -0.000174219 -0.000141518 0.000005194 0.000084564 -0.000000709 -0.000020406 0.000089570 -0.000002161 0.000020192 0.000018771 -0.000018301 0.000000481 -0.000058251 0.000022797 0.000042479 -0.000058469 0.000019070 -0.000041062 -0.000001937 -0.000019923 0.000000093 -0.000008585 0.000021870 -0.000000069 0.000006717 -0.000013493 0.000000702 0.000007996 -0.000028334 0.000000347 -0.000057612 0.000012801 -0.000000498 0.000008770 -0.000019701 -0.000000160 -0.000010224 -0.000013562 0.000000329 -0.000002308 -0.000046037 -0.000000482 0.000003422 0.000005706 0.000021648 0.000003347 0.000005627 -0.000021789 -0.000005336 -0.000002408 0.000001653 -0.000004854 -0.000002449 -0.000001719 -0.000029450 -0.000004655 -0.000001139 -0.000021812 0.000013401 0.000008639 -0.000021528 0.000015275 -0.000007876 300.2261999999998 AuxInfo=1/0/N:24,16,17,12,13,22,23,19,20,15,11,10,21,18,14,7,5,8,6,9,3,4,1,2/E:(6,7)(8,9)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1,24.1/rA:38O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1s2;;s5;s5;s7;s3s6s8;s6;s5;s7;s8;s4s10;s11s14;s12;s13s16;s3;s18;s18;;s19s21;s20s21;s21;s10;s11;s12;s13;s15;s16;s17;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000227152 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C20H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:24,16,17,12,13,22,23,19,20,15,11,10,21,18,14,7,5,8,6,9,3,4,1,2/E:(6,7)(8,9)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1,24.1/rA:38O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1s2;;s5;s5;s7;s3s6s8;s6;s5;s7;s8;s4s10;s11s14;s12;s13s16;s3;s18;s18;;s19s21;s20s21;s21;s10;s11;s12;s13;s15;s16;s17;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4728.inp" -scrdir="/scratch/" chk=000227152-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 000227152 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000313 0.000081 0.024591 0.004043 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.204715e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1794.3081111940 268 632 268 82 82 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 38 38 38 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 0 300.2261999999998 AuxInfo=1/0/N:24,16,17,12,13,22,23,19,20,15,11,10,21,18,14,7,5,8,6,9,3,4,1,2/E:(6,7)(8,9)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1,24.1/rA:38O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1s2;;s5;s5;s7;s3s6s8;s6;s5;s7;s8;s4s10;s11s14;s12;s13s16;s3;s18;s18;;s19s21;s20s21;s21;s10;s11;s12;s13;s15;s16;s17;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281814 0.000000 6.705315 5.352542 0.000000 1.293556 1.291968 5.483657 0.000000 5.001816 5.021613 3.619479 4.272252 0.000000 4.779154 4.169399 2.452735 3.756191 1.428559 0.000000 6.479121 6.389028 3.668320 5.724855 1.477499 2.354602 0.000000 7.090336 6.528711 2.574564 6.132064 2.367111 2.386554 1.433290 0.000000 6.207998 5.284475 1.305840 5.102417 2.384503 1.496397 2.382771 1.504308 0.000000 3.655529 2.772829 3.069043 2.494471 2.470609 1.398921 3.691293 3.760779 2.613637 0.000000 4.179708 4.821675 4.876255 3.788122 1.409989 2.461875 2.632658 3.752430 3.721136 2.877059 0.000000 7.455388 7.640209 4.964213 6.856031 2.618925 3.733880 1.406991 2.469146 3.722200 5.020762 3.323879 0.000000 8.498756 7.876249 3.315726 7.530759 3.703045 3.776495 2.467455 1.408422 2.651726 5.125712 5.036849 2.868137 0.000000 2.381480 2.379402 4.464602 1.481299 2.791097 2.397920 4.245436 4.724020 3.842761 1.416099 2.443589 5.382421 6.131350 0.000000 2.768282 3.651118 5.215236 2.490705 2.429594 2.812211 3.862182 4.743818 4.290491 2.485217 1.411598 4.712482 6.116904 1.416397 0.000000 8.804593 8.816715 5.372545 8.128570 3.856410 4.733283 2.427885 2.817679 4.300115 6.103339 4.718802 1.417099 2.465180 6.647313 6.088340 0.000000 9.259238 8.918238 4.702953 8.417825 4.272153 4.749334 2.814101 2.429718 3.887929 6.145728 5.416107 2.463096 1.417996 6.959763 6.676258 1.416437 0.000000 8.123783 6.679312 1.426043 6.890636 4.793034 3.795448 4.481174 3.125939 2.414515 4.494620 6.133751 5.586405 3.253613 5.890019 6.596396 5.643638 4.654160 0.000000 8.917534 7.444467 2.468709 7.691315 5.590822 4.667463 5.181075 3.833243 3.327333 5.352730 6.923226 6.173177 3.714932 6.721013 7.411439 6.085216 5.002050 1.419797 0.000000 8.917378 7.444301 2.468747 7.691139 5.590446 4.667183 5.180639 3.832859 3.327145 5.352527 6.922842 6.172682 3.714532 6.720772 7.411115 6.084712 5.001594 1.419861 2.448043 0.000000 10.962330 9.385222 4.289465 9.710800 7.479675 6.625854 6.848055 5.415053 5.176523 7.353486 8.868090 7.644212 4.823445 8.753958 9.437239 7.221585 5.897357 2.865491 2.470645 2.470632 0.000000 10.303454 8.763352 3.755852 9.064944 6.886927 6.021291 6.322698 4.924956 4.619588 6.729473 8.250167 7.171676 4.469119 8.110316 8.792180 6.851210 5.603376 2.451858 1.410993 2.816662 1.419063 0.000000 10.303252 8.763145 3.755826 9.064729 6.886571 6.021018 6.322300 4.924621 4.619404 6.729250 8.249789 7.171217 4.468770 8.110053 8.791846 6.850743 5.602959 2.451861 2.816679 1.410917 1.419134 2.427587 0.000000 12.474554 10.858950 5.808469 11.218273 8.942805 8.133570 8.222398 6.798497 6.672348 8.871685 10.340706 8.904547 6.040021 10.272912 10.945766 8.324615 6.939290 4.384363 3.864145 3.863991 1.519018 2.560308 2.560174 0.000000 4.003546 2.457680 2.897119 2.719420 3.470003 2.184618 4.537148 4.314152 2.929999 1.092522 3.969501 5.917734 5.577103 2.190581 3.473240 6.886143 6.743756 4.249034 5.081231 5.081140 7.020884 6.415892 6.415757 8.519469 0.000000 4.829033 5.785611 5.799504 4.663352 2.188386 3.462416 2.962118 4.296617 4.572237 3.971498 1.094462 3.171863 5.427114 3.436046 2.174291 4.581442 5.528247 6.976112 7.726048 7.725618 9.614993 9.009912 9.009491 11.052066 5.063906 0.000000 7.328667 7.839812 5.853013 6.911756 2.938203 4.269397 2.185156 3.468634 4.566411 5.407090 3.159335 1.095223 3.963329 5.488451 4.563898 2.184362 3.454363 6.593193 7.195234 7.194721 8.730680 8.234957 8.234474 9.999257 6.400216 2.654242 0.000000 9.112327 8.240131 3.190761 8.053934 4.549755 4.333173 3.464723 2.183417 2.968045 5.576467 5.934036 3.960864 1.092755 6.731023 6.900980 3.454403 2.184258 2.665080 2.984492 2.984215 3.770353 3.513155 3.512914 4.950479 5.834638 6.420012 5.056033 0.000000 2.402761 3.954313 6.294084 2.670555 3.435116 3.904332 4.803290 5.786724 5.383429 3.456373 2.193429 5.484778 7.138158 2.165174 1.093074 6.893329 7.603827 7.683052 8.486409 8.486083 10.527947 9.872886 9.872543 12.037498 4.350207 2.531257 5.152844 7.957761 0.000000 9.623291 9.788589 6.463621 9.032886 4.779128 5.765891 3.422708 3.912953 5.394013 7.113871 5.464590 2.178704 3.451447 7.557093 6.868046 1.095367 2.176242 6.682496 7.064742 7.064219 8.071615 7.739985 7.739494 9.074427 7.935801 5.138077 2.511771 4.350912 7.579581 0.000000 10.347654 9.948667 5.465845 9.487795 5.365872 5.788447 3.909096 3.423146 4.810214 7.177215 6.505050 3.449889 2.177369 8.037099 7.771275 2.176732 1.095066 5.165590 5.360014 5.359592 5.874989 5.700886 5.700494 6.712551 7.716443 6.578107 4.351379 2.510124 8.694901 2.497533 0.000000 8.564951 7.159022 2.692183 7.375518 5.415135 4.523088 5.112736 3.918374 3.374814 5.140967 6.667685 6.114885 3.976807 6.434896 7.108568 6.138266 5.197816 2.177135 1.094970 3.438752 3.461591 2.182345 3.911489 4.741696 4.904682 7.465562 7.072329 3.459315 8.149938 7.111483 5.636423 0.000000 8.564593 7.158647 2.692180 7.375121 5.414381 4.522505 5.111896 3.917655 3.374419 5.140520 6.666909 6.113950 3.976113 6.434378 7.107898 6.137345 5.197013 2.177171 3.438729 1.094973 3.461604 3.911476 2.182293 4.741516 4.904443 7.464707 7.071355 3.458872 8.149264 7.110532 5.635700 4.340599 0.000000 10.981228 9.443863 4.631734 9.757791 7.611705 6.788685 7.024796 5.678815 5.437949 7.477664 8.949180 7.804403 5.166261 8.827533 9.494902 7.424841 6.182622 3.439240 2.166386 3.913546 2.178621 1.096979 3.425996 2.766593 7.160964 9.681889 8.850928 4.243110 10.559417 8.255566 6.192386 2.499578 5.008285 0.000000 10.980932 9.443562 4.631732 9.757475 7.611164 6.788291 7.024186 5.678324 5.437703 7.477346 8.948595 7.803675 5.165740 8.827142 9.494389 7.424090 6.181962 3.439272 3.913576 2.166343 2.178689 3.425993 1.096992 2.766334 7.160788 9.681224 8.850152 4.242769 10.558885 8.254758 6.191747 5.008311 2.499554 4.339313 0.000000 13.005067 11.520232 6.299806 11.777330 9.146030 8.488257 8.267386 6.882973 6.996318 9.360837 10.555762 8.784608 5.931209 10.733821 11.284589 8.044207 6.630906 4.886788 4.368617 4.362874 2.181340 3.100570 3.092635 1.107725 9.121658 11.179095 9.875699 4.847297 12.376744 8.689494 6.239928 5.208473 5.199974 3.215072 3.201342 0.000000 12.875737 11.191572 6.295782 11.610489 9.508261 8.649331 8.840466 7.420093 7.217917 9.318654 10.892628 9.554197 6.712539 10.722818 11.446748 9.001254 7.628255 4.902880 4.116291 4.619224 2.180751 2.724672 3.432352 1.104286 8.908097 11.629062 10.643579 5.637982 12.532576 9.755865 7.410480 4.819640 5.569491 2.520481 3.760465 1.780603 0.000000 12.874015 11.187600 6.295603 11.608344 9.511870 8.650819 8.846276 7.425549 7.220121 9.317918 10.895947 9.562011 6.720428 10.722395 11.448190 9.010937 7.638275 4.902958 4.616846 4.118991 2.180806 3.429078 2.728786 1.104340 8.905483 11.633568 10.651384 5.645940 12.533935 9.766659 7.422141 5.565884 4.823695 3.755097 2.528296 1.780514 1.785703 0.000000 C20H14N2O2 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 0 300.2261999999998 AuxInfo=1/0/N:24,16,17,12,13,22,23,19,20,15,11,10,21,18,14,7,5,8,6,9,3,4,1,2/E:(6,7)(8,9)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1,24.1/rA:38O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1s2;;s5;s5;s7;s3s6s8;s6;s5;s7;s8;s4s10;s11s14;s12;s13s16;s3;s18;s18;;s19s21;s20s21;s21;s10;s11;s12;s13;s15;s16;s17;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3757620 0.1341345 0.1025352 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= 14878 NPrTT= 77574 LenC2= 12394 LenP2D= 39320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.39D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 38 MxSgA2= 38. 1 Closed 1 0 1 -1028.62124353561 -1028.70919181844 -0.087948282831 -1017.18473291220 11.524458906238 -1028.66204341736 -11.477310505158 -1027.40125266453 1.260790752826 -1029.03830259120 -1.637049926671 -1029.05540536761 -0.017102776404 -1029.06605077751 -0.010645409904 -1029.06732702813 -0.001276250618 -1029.06744444415 -0.000117416017 -1029.06746694994 -0.000022505789 -1029.06747384467 -0.000006894737 -1029.06743340404 0.000040440634 -1029.06743699856 -0.000003594524 -1029.06742420189 0.000012796675 -1029.06743734457 -0.000013142678 -1029.06744196491 -0.000004620346 -1029.06744204333 -0.000000078417 -1029.06744204624 -0.000000002907 -1029.06744204666 -0.000000000425 -1029.06744204670 -0.000000000037 -1029.06744204669 0.000000000013 -1029.06744205 22 1.024061593465e+03 -5.983524366239e+03 2.136087219533e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237754 IEndB= 237754 NGot= 402653184 MDV= 402504163 LenX= 402504163 LenY= 402431898 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652532 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= 720000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 1.18D+03 1.82D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 7.33D+02 8.50D+00. 114 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 2.31D+00 1.74D-01. 114 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 2.35D-03 5.69D-03. 95 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 5.79D-07 5.99D-05. 26 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 6.55D-11 9.71D-07. 2 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 1.32D-14 9.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 579 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 403.306 18.000 277.713 -0.024 -0.010 131.184 781.865 28.795 636.161 -0.052 -0.035 251.047 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5329S Mon Jan 8 06:18:05 2018 -18.79724 -18.79689 -14.20823 -14.02500 -9.98255 -9.97889 -9.95050 -9.94899 -9.94513 -9.94386 -9.94198 -9.94150 -9.94137 -9.93993 -9.93580 -9.93544 -9.93292 -9.93249 -9.91762 -9.91087 -9.91085 -9.90973 -9.90972 -9.89594 -1.10588 -0.95038 -0.88234 -0.83606 -0.80740 -0.78076 -0.76416 -0.72981 -0.70574 -0.70457 -0.69864 -0.68029 -0.64283 -0.64179 -0.61415 -0.57904 -0.56257 -0.55652 -0.55179 -0.53456 -0.51653 -0.49423 -0.48836 -0.47155 -0.46589 -0.45555 -0.43669 -0.42852 -0.42786 -0.42336 -0.41965 -0.41409 -0.41283 -0.40144 -0.39585 -0.38999 -0.37828 -0.37609 -0.36819 -0.35143 -0.34931 -0.34553 -0.33627 -0.32777 -0.32482 -0.32277 -0.31443 -0.30245 -0.28586 -0.26652 -0.25964 -0.25657 -0.25379 -0.24597 -0.23527 -0.23142 -0.23004 -0.19253 -0.14051 -0.12143 -0.08111 -0.05774 -0.04414 -0.03432 -0.02229 -0.00168 0.05592 0.07439 0.08326 0.08858 0.08909 0.09163 0.09791 0.10488 0.10723 0.11296 0.12101 0.12883 0.13591 0.14040 0.14461 0.14542 0.15195 0.15513 0.15797 0.16649 0.16831 0.17178 0.17386 0.18808 0.19195 0.19458 0.21000 0.21335 0.21646 0.22858 0.23466 0.23491 0.24633 0.25291 0.25496 0.26147 0.26178 0.26777 0.27080 0.28683 0.29012 0.29752 0.29916 0.30459 0.30656 0.31144 0.31608 0.32798 0.32874 0.33340 0.33742 0.34450 0.34690 0.35164 0.35248 0.35582 0.36384 0.36408 0.36826 0.36892 0.37677 0.38135 0.38721 0.39080 0.39359 0.39818 0.40561 0.40819 0.41145 0.41717 0.42160 0.42579 0.43513 0.44021 0.45253 0.46058 0.48388 0.49112 0.49250 0.49518 0.49733 0.50300 0.50757 0.51972 0.53162 0.54527 0.55034 0.56436 0.56609 0.57561 0.57973 0.58569 0.59994 0.61177 0.62065 0.62760 0.63416 0.63544 0.64630 0.64882 0.67371 0.68029 0.68816 0.69144 0.72100 0.74076 0.74814 0.76259 0.76567 0.77331 0.78712 0.81365 0.83251 0.84961 0.87130 0.88277 0.88980 0.90923 0.93086 0.94212 0.94377 0.95585 0.96098 0.97102 0.97658 0.99547 1.00799 1.03008 1.03837 1.05598 1.07004 1.07807 1.07959 1.12473 1.13518 1.14874 1.16535 1.16582 1.18706 1.20366 1.21963 1.24248 1.25641 1.27477 1.29365 1.33626 1.35202 1.38802 1.41298 1.46137 1.47590 1.53149 1.55552 1.75843 22.22486 22.34989 22.42250 22.50087 22.53338 22.55130 22.57022 22.57201 22.59583 22.61167 22.61920 22.65208 22.66046 22.68978 22.69686 22.70812 22.72075 22.76944 22.77710 22.79018 31.35070 31.56209 41.45208 41.56191 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 O 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 -0.212513 -0.203041 0.017062 0.017739 0.243316 0.320428 0.244063 0.282114 -0.488601 -0.587784 -0.372867 -0.405813 -0.375900 0.410974 -0.384661 -0.222475 -0.258057 0.308442 -0.378939 -0.379082 0.428511 -0.372443 -0.370695 -0.807207 0.335577 0.257131 0.252618 0.291496 0.289769 0.236568 0.238471 0.248657 0.248652 0.231770 0.231737 0.232447 0.226206 0.226329 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 O O N N C C C C C C C C C C C C C C C C C C C C -0.212513 -0.203041 0.017062 0.017739 0.243316 0.320428 0.244063 0.282114 -0.488601 -0.252207 -0.115736 -0.153195 -0.084404 0.410974 -0.094892 0.014093 -0.019586 0.308442 -0.130283 -0.130431 0.428511 -0.140673 -0.138958 -0.122225 0.00000 1.97897157e+00 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